Receptor
PDB id Resolution Class Description Source Keywords
3PJE 2.5 Å EC: 1.3.1.9 STRUCTURE OF ENR G93S MUTANT-NAD+-TRICLOSAN COMPLEX ESCHERICHIA COLI ANTIBIOTIC RESISTANCE FATTY ACID BIOSYNTHESIS INNER MEMBRASYNTHESIS MEMBRANE NAD OXIDOREDUCTASE-OXIDOREDUCTASE INHCOMPLEX
Ref.: STRUCTURAL BASIS OF TRICLOSAN RESISTANCE J.STRUCT.BIOL. V. 174 173 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:701;
B:702;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
TCL A:801;
B:802;
Valid;
Valid;
none;
none;
ic50 = 470 nM
289.542 C12 H7 Cl3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QG6 1.9 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF E. COLI ENOYL ACYL CARRIER PROTEIN REDUCTASE IN COMPLEX WITH NAD AND TRICLOSAN ESCHERICHIA COLI FATTY ACID SYNTHESIS ANTIBACTERIAL OXIDOREDUCTASE
Ref.: KINETIC AND STRUCTURAL CHARACTERISTICS OF THE INHIBITION OF ENOYL (ACYL CARRIER PROTEIN) REDUCTASE BY TRICLOSAN. BIOCHEMISTRY V. 38 12514 1999
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
19 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
20 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
21 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
23 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
24 5CG1 - NAD BBN n/a n/a
25 5CG2 - NAD CJ3 n/a n/a
50% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
20 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
21 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
22 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
23 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
25 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
26 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
27 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
28 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
29 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
30 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
31 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
33 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
34 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
35 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
36 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
37 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
38 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
39 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
40 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
41 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
43 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
46 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
48 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
49 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
52 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
53 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
54 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
56 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
57 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
58 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
60 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
62 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
63 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
64 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
65 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
67 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
68 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
69 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
70 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
71 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
72 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
73 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
74 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
75 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
78 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
79 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
80 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
85 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
86 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
87 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
88 4TRO Ki = 0.75 nM NAD ZID n/a n/a
89 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
91 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
92 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
93 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
94 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
95 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
96 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
97 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
98 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
99 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
100 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
101 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
102 1CWU - NAD TDB n/a n/a
103 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
105 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
106 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
114 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
116 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
117 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
118 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
119 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
121 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
122 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
123 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
124 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
125 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
126 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
127 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
128 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
129 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
130 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
131 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
132 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 5CG1 - NAD BBN n/a n/a
134 5CG2 - NAD CJ3 n/a n/a
135 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
136 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
139 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
140 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
142 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
144 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
146 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
147 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
148 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
149 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
151 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
152 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
153 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
154 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
155 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
156 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
157 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
158 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
159 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
160 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
161 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
162 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
163 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
165 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
166 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
167 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Ligand no: 2; Ligand: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT2 0.652174 0.88
4 FT1 0.652174 0.916667
5 FB4 0.555556 0.709677
6 JPM 0.555556 0.88
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qg6.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found: 273
This union binding pocket(no: 2) in the query (biounit: 1qg6.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G86 BNT 0.01201 0.45564 0.766284
2 2UYQ SAM 0.02057 0.4312 1.14943
3 4PVD NDP 0.00006134 0.4087 1.53257
4 2GJ3 FAD 0.01564 0.41028 1.66667
5 1KEW TYD 0.0002092 0.43395 1.91571
6 3R4S SLB 0.01036 0.43274 1.91571
7 1KEW NAD 0.0002942 0.42993 1.91571
8 2B4R NAD 0.003495 0.41185 1.91571
9 2B4R AES 0.005993 0.40498 1.91571
10 4KOA NDP 0.03298 0.40059 1.91571
11 1HDO NAP 0.000009859 0.50011 1.94175
12 3ABI NAD 0.0004873 0.44822 2.29885
13 2C5A GDC 0.00001685 0.43371 2.29885
14 2C5A NAD 0.00001685 0.43371 2.29885
15 5H81 NAP 0.008784 0.41596 2.29885
16 1UDB NAD 0.0001081 0.4157 2.29885
17 1SB8 UD2 0.00006355 0.45338 2.68199
18 1SB8 NAD 0.0001272 0.43917 2.68199
19 4GLL NAD 0.00001076 0.43896 2.68199
20 1BXK NAD 0.00001142 0.42987 2.68199
21 3H9E NAD 0.007059 0.40933 2.68199
22 2Q46 NAP 0.00001447 0.51279 2.7668
23 1Y1P NMN AMP PO4 0.00005487 0.50979 2.92398
24 4J7U NAP 0.00000004791 0.5443 3.06513
25 4J7U YTZ 0.00000004791 0.5443 3.06513
26 5MSO NAP 0.000005382 0.53912 3.06513
27 5GT9 NAP 0.000002614 0.53388 3.06513
28 1Z6Z NAP 0.00000001691 0.51259 3.06513
29 1RKX NAD 0.0000328 0.49101 3.06513
30 1V6A TRE 0.004554 0.47019 3.06513
31 1WVG APR 0.0003508 0.46712 3.06513
32 2IZ1 ATR 0.005344 0.46649 3.06513
33 4HXY NDP 0.0000009266 0.46633 3.06513
34 1E5Q NDP 0.0005527 0.44907 3.06513
35 3B1F NAD 0.003072 0.43636 3.06513
36 4D3F NAP 0.003764 0.43242 3.06513
37 4O08 PO6 0.03724 0.41466 3.06513
38 2ZTG A5A 0.01698 0.41464 3.06513
39 1TD2 PXL 0.04793 0.41199 3.06513
40 1O6Z NAD 0.008498 0.41108 3.06513
41 3LKZ SFG 0.01615 0.40963 3.06513
42 5LD5 NAD 0.01377 0.40456 3.06513
43 5JJU AMP 0.04206 0.40442 3.06513
44 1U7T NAD 0.0000001561 0.59746 3.44828
45 1U7T TDT 0.00000004573 0.55596 3.44828
46 4U7W NDP 0.000008245 0.52695 3.44828
47 2FR1 NDP 0.000004911 0.51914 3.44828
48 1A27 NAP 0.00000002063 0.51342 3.44828
49 3HB5 NAP 0.0000001059 0.51326 3.44828
50 3LU1 NAD 0.00001776 0.50524 3.44828
51 1E7S NAP 0.000003455 0.45517 3.44828
52 1HYE NAP 0.006966 0.41759 3.44828
53 3V1Y NAD 0.004804 0.41631 3.44828
54 4K28 NAD 0.01088 0.40644 3.44828
55 4IVN BMX 0.02568 0.40589 3.44828
56 3RJ5 NAD 0.00000007242 0.5616 3.54331
57 5IN4 NAP 0.0003169 0.47576 3.83142
58 5IN4 6CK 0.0003104 0.47576 3.83142
59 5IN4 GDP 0.0003239 0.47433 3.83142
60 2G2Y MLI 0.03674 0.42298 3.83142
61 2ZWA SAH 0.006382 0.42217 3.83142
62 1PL6 NAD 0.01283 0.41137 3.83142
63 2D2I NAP 0.01384 0.40446 3.83142
64 1M2W NAD 0.01417 0.40401 3.83142
65 1PL6 572 0.00558 0.40167 3.83142
66 5JJR SAH 0.02761 0.40148 3.83142
67 3ORF NAD 0.0002238 0.46489 3.98406
68 4R1S NAP 0.000005966 0.53726 4.21456
69 1DNP MHF 0.02522 0.43839 4.21456
70 5MPT SAH 0.008265 0.42639 4.21456
71 2PZM NAD 0.0002428 0.42558 4.21456
72 2PZM UDP 0.0002428 0.42558 4.21456
73 1ZQ9 SAM 0.01223 0.41832 4.21456
74 3I6I NDP 0.001073 0.41479 4.21456
75 1DSS NAD 0.007415 0.41099 4.21456
76 5T8U LPA 0.03652 0.40763 4.21456
77 2WVZ KIF 0.0483 0.40127 4.21456
78 3AB4 THR 0.03503 0.41571 4.49438
79 1UAY ADN 0.01182 0.42924 4.54545
80 5E8J SAH 0.0298 0.4089 4.54545
81 1GZ6 NAI 0.000007606 0.51578 4.5977
82 1ORR NAD 0.00001216 0.44107 4.5977
83 2Q1S NAI 0.001409 0.40047 4.5977
84 1ZBQ NAD 0.000003008 0.52732 4.98084
85 1WMA NDP 0.000000349 0.519 4.98084
86 1WMA AB3 0.000000349 0.519 4.98084
87 1Z45 NAD 0.00001089 0.51366 4.98084
88 1RPN NDP 0.0000208 0.48137 4.98084
89 3LE7 ADE 0.03796 0.41472 4.98084
90 5KVS NAP 0.01118 0.40593 4.98084
91 2EXX NAP 0.004316 0.40158 4.98084
92 1XVB BHL BHL 0.03707 0.41751 5.29412
93 5U9J GER 0.03785 0.41387 5.32544
94 2PCU ASP 0.01418 0.43704 5.36398
95 1LTH NAD 0.002562 0.43355 5.36398
96 2C29 NAP 0.000162 0.43136 5.36398
97 3TDC 0EU 0.006243 0.43106 5.36398
98 2C29 DQH 0.0001979 0.4285 5.36398
99 3EVG SAH 0.009017 0.4246 5.36398
100 4OKD GLC GLC GLC 0.04915 0.41276 5.36398
101 1YJQ NAP 0.003273 0.40829 5.36398
102 2P41 SAH 0.02019 0.40797 5.36398
103 2V6G NAP 0.00001489 0.43434 5.74713
104 5JH2 A2P 0.02119 0.42759 5.74713
105 3H8V ATP 0.008449 0.42594 5.74713
106 5L95 AMP 0.00768 0.42465 5.74713
107 1VL0 NAI 0.000011 0.42185 5.74713
108 3WMX NAD 0.000005147 0.53993 6.13027
109 3WMX THR 0.01383 0.42408 6.13027
110 3IX1 NFM 0.03735 0.41808 6.13027
111 2I3G NAP 0.002431 0.41801 6.13027
112 1ZGA SAH 0.02024 0.41743 6.13027
113 4PIV NDP 0.00005038 0.41722 6.13027
114 3TN7 NJP 0.0000001205 0.49557 6.22568
115 1LSS NAD 0.01817 0.40724 6.42857
116 3A4V NAD 0.000005164 0.50328 6.51341
117 3A4V PYR 0.000005164 0.50328 6.51341
118 4ZRN NAD 0.00001003 0.49983 6.51341
119 4ZRN UPG 0.00006605 0.42761 6.51341
120 5XVK SAH 0.01224 0.40681 6.51341
121 1N7G GDR 0.0000577 0.41433 6.89655
122 3KO8 NAD 0.00000175 0.53636 7.27969
123 1R6D NAD 0.0002556 0.43385 7.27969
124 1R6D DAU 0.0003384 0.4288 7.27969
125 5CX6 CDP 0.03457 0.42087 7.27969
126 3R75 PYR 0.0478 0.41462 7.27969
127 2HMT NAI 0.003451 0.43411 7.63889
128 1N5D NDP 0.00000003878 0.60524 7.66284
129 1GY8 NAD 0.000007788 0.51538 7.66284
130 1BO4 COA 0.04216 0.40773 7.7381
131 5FI3 NAP 0.00259 0.41945 7.84314
132 1I0Z NAI 0.003201 0.4158 8.04598
133 1H5R G1P 0.04326 0.40378 8.04598
134 5UAV TFB 0.003105 0.40473 8.42912
135 9LDB NAD 0.005388 0.4045 8.42912
136 2X6T NAP 0.000114 0.47324 8.81226
137 1EQ2 NAP 0.0001696 0.46639 8.81226
138 1EK6 UPG 0.00003381 0.46564 8.81226
139 1EK6 NAI 0.0000115 0.43862 8.81226
140 4J1Q NDP 0.000004981 0.43379 8.81226
141 1LDM NAD 0.003227 0.41566 8.81226
142 5DW1 5GD 0.02286 0.41474 8.84956
143 4RHS SIA SIA GAL 0.03734 0.40901 9.01639
144 3MJE NDP 0.000001774 0.45477 9.27419
145 2YY7 NAD 0.000002569 0.45353 9.57854
146 5JAQ NAI 0.00001392 0.47811 9.96169
147 5VRH PLM 0.04916 0.41725 9.96169
148 2BKA NDP 0.0000941 0.48004 10.3306
149 3G5S GSH 0.03043 0.41904 10.3448
150 5JDA AMP 0.04925 0.40803 10.728
151 2F1K NAP 0.008919 0.40509 10.728
152 1NYT NAP 0.01297 0.40066 11.1111
153 1XSE NDP 0.00000006672 0.55446 11.4943
154 2Q1W NAD 0.00006444 0.47617 11.4943
155 1CER NAD 0.006297 0.41141 11.4943
156 4RDH AMP 0.02065 0.41366 11.8774
157 5THY SAH 0.01285 0.41135 11.8774
158 2BD0 NAP 0.00000003353 0.60237 11.8852
159 4OEV OXL 0.007006 0.46072 12.6437
160 3RFV NAI 0.00007796 0.48701 13.0268
161 5F5N NAD 0.0001515 0.47881 13.0268
162 3RFV 15L 0.002121 0.43111 13.0268
163 1MZV AMP 0.04067 0.40856 13.1915
164 2HJR APR 0.002034 0.44105 13.41
165 2DKN NAI 0.00000002255 0.62585 13.7255
166 1E3W NAD 0.00000004273 0.60904 13.7931
167 1E6W NAD 0.00000003478 0.61259 13.8462
168 3O26 NDP 0.000000004639 0.53026 14.1762
169 3SJU NDP 0.00000003895 0.60517 14.5594
170 1OAA OAA 0.00000005434 0.54554 14.6718
171 4D79 ATP 0.02516 0.40341 16.3043
172 4NBT NAD 0.0000000226 0.62581 16.6667
173 4NBW NAD 0.0000003854 0.46898 17.5097
174 2A19 ANP 0.0323 0.41391 18.2857
175 1FK8 NAD 0.000001036 0.57416 18.2879
176 3VZS NAP 0.0000001632 0.52515 18.2879
177 3VZS CAA 0.0000006765 0.44444 18.2879
178 1XG5 NAP 0.00000004386 0.60316 18.3908
179 5L4S NAP 0.00000007034 0.56639 18.7739
180 5L4S 6KX 0.00000007034 0.56639 18.7739
181 5L53 NAP 0.0000004145 0.60895 19.1571
182 4EUE NAI 0.0000001261 0.4953 19.9234
183 4TQG NDP 0.00001311 0.42781 19.9234
184 1SNY NAP 0.00000003673 0.4906 21.0728
185 4FC7 COA 0.0000001816 0.52547 21.4559
186 4FC7 NAP 0.0000001816 0.52547 21.4559
187 1I2B NAD 0.0002346 0.43602 21.8391
188 4K26 NDP 0.0000001563 0.58162 22.6054
189 4K26 SFF 0.0000001914 0.54272 22.6054
190 3WXB NDP 0.00000001999 0.61648 24.1379
191 3GEG NAD 0.000002463 0.44531 25.1012
192 3CH6 NAP 0.0000001093 0.55659 25.2874
193 3CH6 311 0.0000001093 0.55659 25.2874
194 2ZAT NAP 0.00000002609 0.61754 28.0769
195 2CFC NAD 0.00000009981 0.59983 30.4
196 4YAG NAI 0.000001215 0.50449 31.0345
197 3U4C NDP 0.00002666 0.41988 32.9502
198 1IY8 NAD 0.00000007421 0.59425 33.3333
199 2BGM NAJ 0.0000001314 0.47505 34.0996
200 2JAH NDP 0.0000001051 0.58835 34.413
201 2JAP NDP 0.00000006522 0.59643 35.2227
202 4QED NAP 0.0000006912 0.46994 35.4839
203 2GDZ NAD 0.00000001611 0.51485 36.0153
204 3RKR NAP 0.00005649 0.55885 36.6412
205 4OSP NAP 0.0000002326 0.58504 37.5479
206 1ZK4 NAP 0.000000589 0.49177 38.247
207 1GEG NAD 0.00000003306 0.61347 38.2812
208 2B4Q NAP 0.00000007343 0.59973 39.0805
209 1W73 NAP 0.0000003714 0.5988 39.404
210 1W8D NAP 0.000000386 0.59808 39.404
211 2RH4 EMO 0.000000964 0.49612 39.4636
212 4O0L NDP 0.00000003051 0.60931 40.2299
213 5ITV NAI 0.00000003632 0.60636 40.7843
214 1GEE NAD 0.0000001186 0.59147 40.9962
215 4KWI NAP 0.0000001525 0.54218 40.9962
216 4KWI 1TJ 0.0000001663 0.53703 40.9962
217 3V1U NAD 0.0000006953 0.45246 40.9962
218 3A28 NAD 0.00000002513 0.61819 41.0853
219 1BDB NAD 0.0000001025 0.57881 41.3793
220 1W6U NAP 0.0000001743 0.46228 41.3793
221 4CQM NAP 0.0000001024 0.59401 41.8033
222 3AY6 NAI 0.0000001231 0.55771 42.5287
223 3ZV6 NAD 0.0000003683 0.52537 42.5287
224 3ZV6 4HB 0.0000003565 0.52223 42.5287
225 3AY6 BGC 0.0000009873 0.47917 42.5287
226 3O03 NAP 0.000000246 0.46791 42.5287
227 1JA9 NDP 0.000000149 0.49579 42.7007
228 3JQA NAP 0.000001732 0.55468 42.9119
229 4CLO NAP 0.000002063 0.55157 42.9119
230 3JQB NAP 0.000002381 0.54903 42.9119
231 5JDI NAP 0.000002021 0.54722 42.9119
232 3JQG NAP 0.000002709 0.54673 42.9119
233 3BMO NAP 0.000002302 0.54494 42.9119
234 5JDC NAP 0.000002514 0.5434 42.9119
235 4CLR NAP 0.000002555 0.54312 42.9119
236 4CM8 NAP 0.000002699 0.54216 42.9119
237 4CM4 NAP 0.000002719 0.54203 42.9119
238 5JCJ NAP 0.000002891 0.54096 42.9119
239 3BMQ NAP 0.000002489 0.53907 42.9119
240 4CMI NAP 0.000003242 0.53895 42.9119
241 4CME NAP 0.000003717 0.53656 42.9119
242 4CM9 NAP 0.000003071 0.53545 42.9119
243 3JQF NAP 0.000003289 0.53427 42.9119
244 3JQ7 NAP 0.000005956 0.53273 42.9119
245 3JQ8 NAP 0.000004011 0.53086 42.9119
246 3BMN NAP 0.000005095 0.52674 42.9119
247 1G0N PHH 0.0000001588 0.52472 42.9119
248 1G0N NDP 0.0000002478 0.50951 42.9119
249 3H4V DVP 0.00001711 0.46103 42.9119
250 3H4V NAP 0.00001555 0.46003 42.9119
251 3JQ9 NAP 0.000003262 0.44759 42.9119
252 2WD7 NAP 0.000002711 0.44598 42.9119
253 5K6A NAP 0.000004415 0.44496 42.9119
254 1H5Q NAP 0.0000001052 0.58832 43.0189
255 3QWI CUE 0.0000003357 0.51408 43.6782
256 3QWI NAP 0.0000001126 0.49921 43.6782
257 1MXH NAP 0.00001702 0.45288 43.6782
258 1MXH DHF 0.00001694 0.45168 43.6782
259 1O5I NAD 0.00007002 0.51913 43.7751
260 3ICC NAP 0.00000001647 0.61423 43.9216
261 2DTX BMA 0.0000004817 0.50344 44.0613
262 1XHL NDP 0.0000001932 0.49128 44.0613
263 1VL8 NAP 0.00000001831 0.60713 44.4444
264 1YXM ADE 0.0003696 0.53636 44.4444
265 2AG5 NAD 0.0000001153 0.49119 45.122
266 1XKQ NDP 0.0000002889 0.56178 45.2107
267 1AE1 NAP 0.00000002205 0.52346 45.5939
268 5EPO NAP 0.000001171 0.55205 46.3602
269 5EPO TUD 0.01627 0.41554 46.3602
270 4FN4 NAD 0.00000004981 0.60641 46.4567
271 1Q7B NAP 0.0000007555 0.5596 46.7213
272 3D3W NAP 0.00000006443 0.58645 49.5902
273 1PR9 NAP 0.00000004599 0.5136 49.5902
Pocket No.: 3; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found: 237
This union binding pocket(no: 3) in the query (biounit: 1qg6.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HBM 0Y7 0.04691 0.40524 None
2 4G86 BNT 0.01201 0.45564 0.766284
3 2UYQ SAM 0.02057 0.4312 1.14943
4 4PVD NDP 0.00006134 0.49515 1.53257
5 3R4S SLB 0.01036 0.43274 1.91571
6 3O7W SAM 0.01484 0.42425 1.91571
7 2B4R NAD 0.003495 0.41185 1.91571
8 1KEW TYD 0.0002092 0.41066 1.91571
9 2B4R AES 0.005993 0.40498 1.91571
10 1KEW NAD 0.0002942 0.40369 1.91571
11 1HDO NAP 0.000009859 0.50011 1.94175
12 3ABI NAD 0.0004873 0.44822 2.29885
13 2C5A GDC 0.00001685 0.43371 2.29885
14 2C5A NAD 0.00001685 0.43371 2.29885
15 5H81 NAP 0.008784 0.41596 2.29885
16 1BXK NAD 0.00001142 0.51692 2.68199
17 4GLL NAD 0.00001076 0.43896 2.68199
18 2Q46 NAP 0.00001447 0.51279 2.7668
19 1Y1P NMN AMP PO4 0.00005487 0.50979 2.92398
20 4HXY NDP 0.0000009266 0.55146 3.06513
21 4J7U YTZ 0.00000004791 0.5443 3.06513
22 4J7U NAP 0.00000004791 0.5443 3.06513
23 5MSO NAP 0.000005382 0.53912 3.06513
24 5GT9 NAP 0.000002614 0.53388 3.06513
25 1Z6Z NAP 0.00000001691 0.51259 3.06513
26 1RKX NAD 0.0000328 0.49101 3.06513
27 1E5Q NDP 0.0005527 0.44907 3.06513
28 4D3F NAP 0.003764 0.43242 3.06513
29 1KYZ SAH 0.01079 0.42418 3.06513
30 4O08 PO6 0.03724 0.41466 3.06513
31 2ZTG A5A 0.01698 0.41464 3.06513
32 4N49 SAM 0.01094 0.41454 3.06513
33 1TD2 PXL 0.04793 0.41199 3.06513
34 1O6Z NAD 0.008498 0.41108 3.06513
35 3LKZ SFG 0.01615 0.40963 3.06513
36 5LD5 NAD 0.01377 0.40456 3.06513
37 5JJU AMP 0.04206 0.40442 3.06513
38 1U7T NAD 0.0000001561 0.59746 3.44828
39 1U7T TDT 0.00000004573 0.55596 3.44828
40 4U7W NDP 0.000008245 0.52695 3.44828
41 2FR1 NDP 0.000004911 0.51914 3.44828
42 3LU1 NAD 0.00001776 0.50524 3.44828
43 2HK9 ATR 0.003377 0.46566 3.44828
44 3V1Y NAD 0.004804 0.41631 3.44828
45 1OMO NAD 0.008848 0.41032 3.44828
46 1GUZ NAD 0.00546 0.40897 3.44828
47 4K28 NAD 0.01088 0.40644 3.44828
48 4IVN BMX 0.02568 0.40589 3.44828
49 3RJ5 NAD 0.00000007242 0.5616 3.54331
50 5IN4 6CK 0.0003104 0.47576 3.83142
51 5IN4 NAP 0.0003169 0.47576 3.83142
52 5IN4 GDP 0.0003239 0.47433 3.83142
53 2G2Y MLI 0.03674 0.42298 3.83142
54 2ZWA SAH 0.006382 0.42217 3.83142
55 3B20 NAD 0.007406 0.41366 3.83142
56 1PL6 NAD 0.01283 0.41137 3.83142
57 2D2I NAP 0.01384 0.40446 3.83142
58 1M2W NAD 0.01417 0.40401 3.83142
59 1PL6 572 0.00558 0.40167 3.83142
60 5JJR SAH 0.02761 0.40148 3.83142
61 3ORF NAD 0.0002238 0.46489 3.98406
62 2VT3 ATP 0.0115 0.43364 4.18605
63 4R1S NAP 0.000005966 0.53726 4.21456
64 1DNP MHF 0.02522 0.43839 4.21456
65 5MPT SAH 0.008265 0.42639 4.21456
66 2PZM UDP 0.0002428 0.42558 4.21456
67 2PZM NAD 0.0002428 0.42558 4.21456
68 1ZQ9 SAM 0.01223 0.41832 4.21456
69 3I6I NDP 0.001073 0.41479 4.21456
70 5T8U LPA 0.03652 0.40763 4.21456
71 2WVZ KIF 0.0483 0.40127 4.21456
72 3AB4 THR 0.03503 0.41571 4.49438
73 5E8J SAH 0.0298 0.4089 4.54545
74 1GZ6 NAI 0.000007606 0.51578 4.5977
75 1ORR NAD 0.00001216 0.5003 4.5977
76 1WDK NAD 0.01343 0.40504 4.5977
77 1ZBQ NAD 0.000003008 0.52732 4.98084
78 1WMA AB3 0.000000349 0.519 4.98084
79 1WMA NDP 0.000000349 0.519 4.98084
80 1RPN NDP 0.0000208 0.48137 4.98084
81 2ZI8 SDT 0.02895 0.42022 4.98084
82 3LE7 ADE 0.03796 0.41472 4.98084
83 1I36 NAP 0.01192 0.41002 4.98084
84 5KVS NAP 0.01118 0.40593 4.98084
85 2EXX NAP 0.004316 0.40158 4.98084
86 1XVB BHL BHL 0.03707 0.41751 5.29412
87 5U9J GER 0.03785 0.41387 5.32544
88 2PCU ASP 0.01418 0.43704 5.36398
89 2C29 NAP 0.000162 0.43136 5.36398
90 3TDC 0EU 0.006243 0.43106 5.36398
91 2C29 DQH 0.0001979 0.4285 5.36398
92 3EVG SAH 0.009017 0.4246 5.36398
93 4OKD GLC GLC GLC 0.04915 0.41276 5.36398
94 1YJQ NAP 0.003273 0.40829 5.36398
95 2P41 SAH 0.02019 0.40797 5.36398
96 2V6G NAP 0.00001489 0.5044 5.74713
97 5JH2 A2P 0.02119 0.42759 5.74713
98 3H8V ATP 0.008449 0.42594 5.74713
99 5L95 AMP 0.00768 0.42465 5.74713
100 1VL0 NAI 0.000011 0.42185 5.74713
101 3WMX NAD 0.000005147 0.53993 6.13027
102 4PIV NDP 0.00005038 0.48373 6.13027
103 3WMX THR 0.01383 0.42408 6.13027
104 3IX1 NFM 0.03735 0.41808 6.13027
105 2I3G NAP 0.002431 0.41801 6.13027
106 3HQP OXL 0.04806 0.40365 6.13027
107 1LSS NAD 0.01817 0.40724 6.42857
108 3A4V NAD 0.000005164 0.50328 6.51341
109 3A4V PYR 0.000005164 0.50328 6.51341
110 4ZRN NAD 0.00001003 0.49983 6.51341
111 4ZRN UPG 0.00006605 0.42761 6.51341
112 2VUT NAD 0.006489 0.42488 6.51341
113 1TI7 NAP 0.007067 0.42319 6.51341
114 5XVK SAH 0.01224 0.40681 6.51341
115 2XVM SAH 0.01568 0.42304 6.53266
116 1N7G GDR 0.0000577 0.41433 6.89655
117 5CX6 CDP 0.03457 0.42087 7.27969
118 3R75 PYR 0.0478 0.41462 7.27969
119 1N5D NDP 0.00000003878 0.60524 7.66284
120 1GY8 NAD 0.000007788 0.51538 7.66284
121 1BO4 COA 0.04216 0.40773 7.7381
122 5FI3 NAP 0.00259 0.41945 7.84314
123 1H5R G1P 0.04326 0.40378 8.04598
124 5UAV TFB 0.003105 0.40473 8.42912
125 2X6T NAP 0.000114 0.47324 8.81226
126 1EQ2 NAP 0.0001696 0.46639 8.81226
127 1EK6 NAI 0.0000115 0.43862 8.81226
128 4J1Q NDP 0.000004981 0.43379 8.81226
129 1EK6 UPG 0.00003381 0.41926 8.81226
130 5DW1 5GD 0.02286 0.41474 8.84956
131 4RHS SIA SIA GAL 0.03734 0.40901 9.01639
132 3MJE NDP 0.000001774 0.54491 9.27419
133 2YY7 NAD 0.000002569 0.45353 9.57854
134 5JAQ NAI 0.00001392 0.47811 9.96169
135 5VRH PLM 0.04916 0.41725 9.96169
136 3G5S GSH 0.03043 0.41904 10.3448
137 5JDA AMP 0.04925 0.40803 10.728
138 2F1K NAP 0.008919 0.40509 10.728
139 1NYT NAP 0.01297 0.40066 11.1111
140 1XSE NDP 0.00000006672 0.55446 11.4943
141 2Q1W NAD 0.00004747 0.47791 11.4943
142 1CER NAD 0.006297 0.41141 11.4943
143 4RDH AMP 0.02065 0.41366 11.8774
144 5THY SAH 0.01285 0.41135 11.8774
145 2BD0 NAP 0.00000003353 0.60237 11.8852
146 4OEV OXL 0.007006 0.46072 12.6437
147 5F5N NAD 0.0001515 0.47881 13.0268
148 2HJR APR 0.002034 0.44105 13.41
149 2DKN NAI 0.00000002255 0.62585 13.7255
150 1E3W NAD 0.00000004273 0.60904 13.7931
151 1E6W NAD 0.00000003478 0.61259 13.8462
152 3O26 NDP 0.000000004639 0.64727 14.1762
153 3SJU NDP 0.00000003895 0.60517 14.5594
154 4D79 ATP 0.02516 0.40341 16.3043
155 4NBT NAD 0.0000000226 0.62581 16.6667
156 4NBW NAD 0.0000003854 0.58139 17.5097
157 2PK3 A2R 0.00004378 0.52857 18.0077
158 2A19 ANP 0.0323 0.41391 18.2857
159 1FK8 NAD 0.000001036 0.57416 18.2879
160 3VZS NAP 0.0000001632 0.52515 18.2879
161 3VZS CAA 0.0000006765 0.44444 18.2879
162 1XG5 NAP 0.00000004386 0.60316 18.3908
163 5L4S 6KX 0.00000007034 0.56639 18.7739
164 5L4S NAP 0.00000007034 0.56639 18.7739
165 3GCZ SAM 0.02232 0.4059 19.1489
166 5L53 NAP 0.0000004145 0.60895 19.1571
167 4EUE NAI 0.0000001261 0.58026 19.9234
168 4TQG NDP 0.00001311 0.42781 19.9234
169 4FC7 COA 0.0000001816 0.52547 21.4559
170 4FC7 NAP 0.0000001816 0.52547 21.4559
171 4K26 NDP 0.0000001563 0.58162 22.6054
172 4K26 SFF 0.0000001914 0.54272 22.6054
173 3WXB NDP 0.00000001999 0.61648 24.1379
174 3CH6 NAP 0.0000001093 0.55659 25.2874
175 3CH6 311 0.0000001093 0.55659 25.2874
176 2ZAT NAP 0.00000002609 0.61754 28.0769
177 2CFC NAD 0.00000009981 0.59983 30.4
178 4YAG NAI 0.000001215 0.50449 31.0345
179 1IY8 NAD 0.00000007421 0.59425 33.3333
180 2JAH NDP 0.0000001051 0.58835 34.413
181 2JAP NDP 0.00000006522 0.59643 35.2227
182 4QED NAP 0.0000006912 0.56113 35.4839
183 4OSP NAP 0.0000002326 0.58504 37.5479
184 1GEG NAD 0.00000003306 0.61347 38.2812
185 2B4Q NAP 0.00000007343 0.59973 39.0805
186 1W73 NAP 0.0000003714 0.5988 39.404
187 1W8D NAP 0.000000386 0.59808 39.404
188 4O0L NDP 0.00000003051 0.60931 40.2299
189 5ITV NAI 0.00000003632 0.60636 40.7843
190 1GEE NAD 0.0000001186 0.59147 40.9962
191 3A28 NAD 0.00000002513 0.61819 41.0853
192 1W6U NAP 0.0000001743 0.61294 41.3793
193 4CQM NAP 0.0000001024 0.59401 41.8033
194 3AY6 NAI 0.0000001231 0.55771 42.5287
195 3AY6 BGC 0.0000009873 0.47917 42.5287
196 1JA9 NDP 0.01778 0.40565 42.7007
197 3JQA NAP 0.000001732 0.55468 42.9119
198 4CLO NAP 0.000002063 0.55157 42.9119
199 3JQB NAP 0.000002381 0.54903 42.9119
200 5JDI NAP 0.000002021 0.54722 42.9119
201 3JQG NAP 0.000002709 0.54673 42.9119
202 3BMO NAP 0.000002302 0.54494 42.9119
203 5JDC NAP 0.000002514 0.5434 42.9119
204 4CLR NAP 0.000002555 0.54312 42.9119
205 4CM8 NAP 0.000002699 0.54216 42.9119
206 4CM4 NAP 0.000002719 0.54203 42.9119
207 5JCJ NAP 0.000002891 0.54096 42.9119
208 3BMQ NAP 0.000002489 0.53907 42.9119
209 4CMI NAP 0.000003242 0.53895 42.9119
210 4CME NAP 0.000003717 0.53656 42.9119
211 4CM9 NAP 0.000003071 0.53545 42.9119
212 3JQF NAP 0.000003289 0.53427 42.9119
213 3JQ7 NAP 0.000005956 0.53273 42.9119
214 3JQ8 NAP 0.000004011 0.53086 42.9119
215 3BMN NAP 0.000005095 0.52674 42.9119
216 3H4V DVP 0.00001711 0.46103 42.9119
217 3H4V NAP 0.00001555 0.46003 42.9119
218 3JQ9 NAP 0.000003262 0.44759 42.9119
219 2WD7 NAP 0.000002711 0.44598 42.9119
220 5K6A NAP 0.000004415 0.44496 42.9119
221 1H5Q NAP 0.0000001052 0.58832 43.0189
222 3QWI NAP 0.0000001126 0.58216 43.6782
223 3QWI CUE 0.0000003357 0.52673 43.6782
224 1MXH DHF 0.00001694 0.47821 43.6782
225 1MXH NAP 0.00001702 0.47814 43.6782
226 1O5I NAD 0.00007002 0.51913 43.7751
227 1VL8 NAP 0.00000001831 0.60713 44.4444
228 1YXM ADE 0.0003696 0.53636 44.4444
229 2AG5 NAD 0.0000001153 0.49119 45.122
230 1XKQ NDP 0.0000002889 0.56178 45.2107
231 1AE1 NAP 0.00000002205 0.52346 45.5939
232 5EPO NAP 0.000001171 0.55205 46.3602
233 5EPO TUD 0.01627 0.41554 46.3602
234 4FN4 NAD 0.00000004981 0.60641 46.4567
235 1Q7B NAP 0.0000007555 0.5596 46.7213
236 3D3W NAP 0.00000006443 0.58645 49.5902
237 1PR9 NAP 0.00000004599 0.5136 49.5902
Pocket No.: 4; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1qg6.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1qg6.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1qg6.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1qg6.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1qg6.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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