Receptor
PDB id Resolution Class Description Source Keywords
4CV3 1.95 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF E. COLI FABI IN COMPLEX WITH NADH AND PT166 ESCHERICHIA COLI SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS ECFABI OXIDOREDUCTASE
Ref.: RATIONAL DESIGN OF BROAD SPECTRUM ANTIBACTERIAL ACT BASED ON A CLINICALLY RELEVANT ENOYL-ACYL CARRIER P (ACP) REDUCTASE INHIBITOR. J.BIOL.CHEM. V. 289 15987 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAI A:1259;
B:1259;
Valid;
Valid;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
VT4 A:1258;
B:1258;
Valid;
Valid;
none;
none;
Ki = 7 nM
299.407 C19 H25 N O2 CCCCC...
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 (143)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
19 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
21 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
23 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
24 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
25 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
26 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
27 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
29 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
30 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
31 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
32 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
33 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
34 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
35 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
36 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
37 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
39 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
41 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
43 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
44 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
45 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
48 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
49 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
50 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
51 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
53 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
54 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
55 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
57 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
58 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
61 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
62 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
63 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
65 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
66 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
67 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
68 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
69 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
70 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
71 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
72 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
73 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
74 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
75 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
78 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
79 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
80 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
81 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
82 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
87 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
88 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
89 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 4TRO Ki = 0.75 nM NAD ZID n/a n/a
91 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
92 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
93 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
94 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
95 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
96 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
97 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
98 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
99 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
100 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
101 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
102 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
103 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
105 1CWU - NAD TDB n/a n/a
106 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
114 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
115 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
117 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
118 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
119 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
121 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
122 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
123 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
124 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
125 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
126 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
127 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
128 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 5CG1 - NAD BBN n/a n/a
131 5CG2 - NAD CJ3 n/a n/a
132 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
134 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
135 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
136 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
139 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
140 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
141 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
142 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAI; Similar ligands found: 262
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 80F 0.65 0.925926
9 6V0 0.649123 0.986842
10 TXE 0.62931 0.948052
11 BA3 0.628866 0.933333
12 AP5 0.622449 0.933333
13 B4P 0.622449 0.933333
14 TXD 0.62069 0.923077
15 AR6 0.613861 0.907895
16 APR 0.613861 0.907895
17 EAD 0.609375 0.961538
18 SAP 0.607843 0.8625
19 AGS 0.607843 0.8625
20 ADP 0.606061 0.907895
21 HEJ 0.60396 0.907895
22 50T 0.60396 0.871795
23 ATP 0.60396 0.907895
24 AN2 0.6 0.896104
25 AT4 0.6 0.873418
26 A22 0.598131 0.921053
27 AQP 0.598039 0.907895
28 5FA 0.598039 0.907895
29 M33 0.594059 0.896104
30 CA0 0.594059 0.909091
31 AD9 0.592233 0.884615
32 NAJ PZO 0.592 0.935897
33 P1H 0.590909 0.9375
34 ACP 0.588235 0.884615
35 4AD 0.587156 0.886076
36 A1R 0.587156 0.851852
37 PRX 0.582524 0.8375
38 ANP 0.580952 0.884615
39 3OD 0.580357 0.909091
40 SRP 0.579439 0.873418
41 ADX 0.578431 0.821429
42 OAD 0.576577 0.909091
43 5AL 0.575472 0.896104
44 NAJ PYZ 0.573643 0.890244
45 A3R 0.572727 0.851852
46 ADJ 0.569106 0.890244
47 UP5 0.566667 0.960526
48 ACQ 0.566038 0.884615
49 9X8 0.5625 0.8625
50 A 0.561224 0.881579
51 AMP 0.561224 0.881579
52 ATF 0.555556 0.873418
53 6YZ 0.550459 0.884615
54 8QN 0.54955 0.896104
55 25L 0.547826 0.921053
56 4TC 0.544715 0.935897
57 AMO 0.544643 0.897436
58 PAJ 0.544643 0.853659
59 ADQ 0.544643 0.909091
60 ABM 0.544554 0.858974
61 NPW 0.544 0.949367
62 WAQ 0.54386 0.851852
63 LAD 0.54386 0.831325
64 PR8 0.54386 0.821429
65 DQV 0.541667 0.946667
66 DG1 0.541353 0.986842
67 1DG 0.541353 0.986842
68 00A 0.539823 0.875
69 NZQ 0.539683 0.974026
70 BIS 0.53913 0.851852
71 1ZZ 0.53913 0.811765
72 APC 0.537736 0.873418
73 OMR 0.536585 0.823529
74 OOB 0.535714 0.921053
75 25A 0.535714 0.907895
76 5SV 0.535714 0.797619
77 3UK 0.535088 0.909091
78 A12 0.533981 0.873418
79 AP2 0.533981 0.873418
80 B5V 0.530435 0.897436
81 DND 0.528455 0.922078
82 NXX 0.528455 0.922078
83 CNA 0.527559 0.922078
84 DLL 0.526316 0.921053
85 AHX 0.526316 0.864198
86 PTJ 0.525862 0.841463
87 ME8 0.525862 0.811765
88 FYA 0.525862 0.871795
89 NB8 0.525862 0.864198
90 B5M 0.525424 0.886076
91 YAP 0.525424 0.886076
92 SRA 0.524752 0.8375
93 SON 0.52381 0.873418
94 TAT 0.522936 0.873418
95 T99 0.522936 0.873418
96 ADP VO4 0.522523 0.871795
97 VO4 ADP 0.522523 0.871795
98 48N 0.520325 0.864198
99 YLP 0.520325 0.793103
100 YLB 0.52 0.793103
101 AU1 0.518868 0.884615
102 ADP PO3 0.518519 0.881579
103 9SN 0.516949 0.864198
104 DAL AMP 0.513274 0.871795
105 TXA 0.512821 0.897436
106 B5Y 0.512605 0.886076
107 FA5 0.512605 0.897436
108 GAP 0.509091 0.860759
109 9ZA 0.508772 0.851852
110 9ZD 0.508772 0.851852
111 4UU 0.508197 0.960526
112 YLC 0.507937 0.833333
113 T5A 0.507812 0.925926
114 RBY 0.504587 0.873418
115 ADV 0.504587 0.873418
116 TYR AMP 0.504132 0.8625
117 4UW 0.504 0.924051
118 TXP 0.503876 0.911392
119 ALF ADP 0.5 0.817073
120 G3A 0.5 0.8875
121 F2R 0.5 0.813953
122 TYM 0.5 0.897436
123 ADP ALF 0.5 0.817073
124 LAQ 0.5 0.811765
125 COD 0.496183 0.786517
126 139 0.496124 0.9125
127 YLA 0.496124 0.813953
128 G5P 0.495935 0.8875
129 AFH 0.495935 0.853659
130 XAH 0.495868 0.811765
131 BT5 0.492424 0.784091
132 AYB 0.492308 0.784091
133 A4P 0.492188 0.880952
134 GTA 0.491935 0.855422
135 4UV 0.491803 0.960526
136 A2R 0.491228 0.896104
137 MAP 0.486957 0.8625
138 NAD 0.484848 0.921053
139 XNP 0.484848 0.936709
140 UPA 0.484375 0.948052
141 7MD 0.483871 0.833333
142 ARG AMP 0.483871 0.781609
143 MYR AMP 0.483333 0.790698
144 NA7 0.483051 0.873418
145 YLY 0.477941 0.784091
146 ATR 0.477477 0.881579
147 AOC 0.47619 0.792208
148 ATP A A A 0.47541 0.894737
149 BTX 0.473684 0.793103
150 5AS 0.472222 0.736264
151 GA7 0.472 0.873418
152 LMS 0.471154 0.77907
153 NAQ 0.471014 0.864198
154 ADP BMA 0.470588 0.884615
155 N0B 0.467626 0.835294
156 A A 0.466667 0.883117
157 A3D 0.466667 0.909091
158 NJP 0.466165 0.910256
159 IOT 0.465649 0.784091
160 AF3 ADP 3PG 0.465116 0.809524
161 PAP 0.464286 0.894737
162 NAE 0.463768 0.886076
163 7MC 0.461538 0.813953
164 DZD 0.459259 0.876543
165 ZID 0.457143 0.909091
166 TAD 0.456693 0.853659
167 2A5 0.455357 0.8375
168 62F 0.453947 0.833333
169 AHZ 0.453125 0.790698
170 FB0 0.452055 0.76087
171 JB6 0.45082 0.851852
172 ITT 0.45045 0.857143
173 7D4 0.45045 0.825
174 LPA AMP 0.449612 0.790698
175 G5A 0.447368 0.755556
176 LEU LMS 0.446281 0.731183
177 M24 0.446043 0.843373
178 AVV 0.445378 0.841463
179 NDC 0.442177 0.864198
180 NSS 0.441667 0.775281
181 4TA 0.441176 0.890244
182 VMS 0.440678 0.764045
183 54H 0.440678 0.764045
184 7D3 0.440367 0.825
185 5CD 0.44 0.753247
186 PPS 0.439655 0.8
187 XYA 0.438776 0.789474
188 ADN 0.438776 0.789474
189 RAB 0.438776 0.789474
190 NDE 0.438356 0.897436
191 NVA LMS 0.438017 0.731183
192 AR6 AR6 0.4375 0.883117
193 TSB 0.436975 0.793103
194 53H 0.436975 0.755556
195 8X1 0.436975 0.731183
196 DTA 0.436893 0.759494
197 A2P 0.436364 0.868421
198 A3P 0.436364 0.881579
199 A5A 0.435897 0.781609
200 FNK 0.435065 0.840909
201 HFD 0.434783 0.8625
202 ODP 0.433824 0.924051
203 SFG 0.433628 0.725
204 Z5A 0.433566 0.858824
205 6FA 0.433333 0.835294
206 SSA 0.432203 0.775281
207 J7C 0.431193 0.702381
208 DTP 0.431034 0.825
209 P5A 0.430894 0.723404
210 AMP NAD 0.430657 0.896104
211 5N5 0.43 0.766234
212 DSZ 0.429752 0.775281
213 LSS 0.429752 0.73913
214 52H 0.428571 0.755556
215 SFD 0.427632 0.731959
216 9K8 0.427419 0.712766
217 6AD 0.42735 0.831325
218 EP4 0.427184 0.707317
219 FDA 0.426667 0.870588
220 ARU 0.42623 0.788235
221 6RE 0.425926 0.694118
222 A4D 0.425743 0.766234
223 5CA 0.425 0.775281
224 3DH 0.424528 0.725
225 AV2 0.423729 0.835443
226 AMP DBH 0.421875 0.860759
227 U A 0.421429 0.923077
228 DAT 0.421053 0.825
229 5X8 0.421053 0.7375
230 GSU 0.419355 0.755556
231 MTA 0.419048 0.725
232 3AT 0.418803 0.883117
233 ETB 0.41844 0.786517
234 DCA 0.41844 0.777778
235 FAD 0.418301 0.845238
236 FAS 0.418301 0.845238
237 A3N 0.418182 0.759494
238 F2N 0.417178 0.850575
239 7D5 0.415094 0.8
240 A U 0.414815 0.910256
241 YSA 0.414062 0.775281
242 0T1 0.412587 0.777778
243 A C A C 0.411348 0.8875
244 2AM 0.411215 0.857143
245 9JJ 0.409938 0.855422
246 M2T 0.409524 0.690476
247 KAA 0.408 0.731183
248 7C5 0.407692 0.790123
249 3AM 0.407407 0.844156
250 NAP 0.406897 0.909091
251 8PZ 0.40625 0.795455
252 PUA 0.405594 0.9
253 FAY 0.405063 0.855422
254 P5F 0.404908 0.83908
255 EEM 0.403361 0.670455
256 COA 0.402778 0.777778
257 RFL 0.402516 0.816092
258 GJV 0.401786 0.686047
259 SA8 0.401709 0.686047
260 U A C C 0.401408 0.898734
261 WSA 0.4 0.784091
262 G A A A 0.4 0.841463
Ligand no: 2; Ligand: VT4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 VT4 1 1
2 1S5 0.676056 0.901961
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qg6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1qg6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1QG6; Ligand: NAD; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1QG6; Ligand: TCL; Similar sites found with APoc: 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 Sequence Similarity
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