Receptor
PDB id Resolution Class Description Source Keywords
1W4Z 2.5 Å EC: 1.3.1.- STRUCTURE OF ACTINORHODIN POLYKETIDE (ACTIII) REDUCTASE STREPTOMYCES COELICOLOR TYPE II POLYKETIDE SYNTHESIS KETOREDUCTASE SDR ACP BINDING ANTIBIOTIC BIOSYNTHESIS
Ref.: THE CRYSTAL STRUCTURE OF THE ACTIII ACTINORHODIN POLYKETIDE REDUCTASE; PROPOSED MECHANISM FOR ACP AND POLYKETIDE BINDING STRUCTURE V. 12 1865 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1263;
A:1264;
A:1265;
A:1266;
B:1263;
B:1264;
B:1265;
B:1266;
B:1267;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
NAP A:1262;
B:1262;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RH4 2.3 Å EC: 1.3.1.- ACTINORHODIN KETOREDUCTASE, ACTKR, WITH NADPH AND INHIBITOR STREPTOMYCES COELICOLOR OXIDOREDUCTASE POLYKETIDE ACTINORHODIN KETOREDUCTASE COMBINATORIAL BIOSYNTHESIS SHORT CHAIN DEHYDROGENASE/REDUC
Ref.: INHIBITION KINETICS AND EMODIN COCRYSTAL STRUCTURE II POLYKETIDE KETOREDUCTASE BIOCHEMISTRY V. 47 1837 2008
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
4 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3SJU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
5 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RH4; Ligand: EMO; Similar sites found: 296
This union binding pocket(no: 1) in the query (biounit: 2rh4.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.01666 0.46788 None
2 2E1A MSE 0.001328 0.46638 None
3 3KPE TM3 0.01535 0.43321 None
4 2GN3 MMA 0.04236 0.41757 None
5 2GN3 MAN 0.0461 0.41353 None
6 1SS4 CIT 0.04265 0.40965 None
7 3F81 STT 0.00118 0.5124 1.0929
8 3KO8 NAD 0.00000001443 0.51199 1.80505
9 1EZ4 NAD 0.0003166 0.46762 1.80505
10 3ZPG 5GP 0.02369 0.44127 1.80505
11 4ORR PE3 0.001563 0.41428 2.10526
12 3A4V NAD 0.00000003197 0.51923 2.16606
13 4GLL NAD 0.00000006534 0.49373 2.16606
14 2F1K NAP 0.0001283 0.48404 2.16606
15 2F2U M77 0.001091 0.46461 2.16606
16 3FPZ AHZ 0.0001377 0.41776 2.16606
17 1U8X NAD 0.009479 0.40573 2.16606
18 4K28 NAD 0.0003435 0.46962 2.23048
19 3GX0 GDS 0.001867 0.42847 2.32558
20 2VDV SAM 0.003611 0.45701 2.43902
21 3IPQ 965 0.0007462 0.41257 2.4735
22 4R1S NAP 0.00000001844 0.48647 2.52708
23 4PVD NDP 0.00000004903 0.47228 2.52708
24 3I6I NDP 0.00003167 0.47103 2.52708
25 2NCD ADP 0.003406 0.45912 2.52708
26 2I3G NAP 0.0002588 0.45815 2.52708
27 1XDS SAM 0.01462 0.42628 2.52708
28 1ZMD NAI 0.009652 0.40787 2.52708
29 1B63 ANP 0.005334 0.40518 2.52708
30 2AHR NAP 0.00156 0.4028 2.7027
31 4OBW SAM 0.02812 0.40273 2.72374
32 1OC2 NAD 0.0000005178 0.52093 2.88809
33 1V6A TRE 0.002696 0.48425 2.88809
34 4MDH NAD 0.0004038 0.45987 2.88809
35 1P1M MET 0.00055 0.44017 2.88809
36 4PNI KQQ 0.0003404 0.43986 2.88809
37 3SHR CMP 0.00706 0.42946 2.88809
38 1Y8Q ATP 0.005024 0.42276 2.88809
39 1M2W NAD 0.007096 0.41901 2.88809
40 4DMG SAM 0.02879 0.41464 2.88809
41 2J5V PCA 0.04107 0.40953 2.88809
42 2O2C G6Q 0.0185 0.40053 2.88809
43 4Q0A 4OA 0.001277 0.43855 2.98013
44 1HDG NAD 0.00091 0.45161 3.2491
45 2Z9V PXM 0.01072 0.43054 3.2491
46 4DEM YS4 0.0001328 0.4195 3.2491
47 2O4J VD4 0.001322 0.41361 3.2491
48 4ASJ N6A 0.002528 0.41345 3.2491
49 3FC4 EDO 0.00004933 0.41165 3.2491
50 1W7J ADP BEF 0.004466 0.42148 3.31126
51 4QTU SAM 0.004365 0.43787 3.36538
52 3RFV NAI 0.0000002601 0.46552 3.37079
53 3RFV 15L 0.000001409 0.43993 3.37079
54 1Z45 NAD 0.00000007961 0.60138 3.61011
55 2YY7 NAD 0.0000001111 0.4875 3.61011
56 2GZ3 NAP 0.0003231 0.42236 3.61011
57 1PZG A3D 0.001176 0.41759 3.61011
58 1Z45 UPG 0.01806 0.41196 3.61011
59 3TLJ SAH 0.01651 0.40536 3.61011
60 2PD4 DCN 0.00000156 0.46971 3.63636
61 2PD4 NAD 0.000001728 0.46847 3.63636
62 2HJR APR 0.00005396 0.51243 3.65854
63 3G2O SAM 0.003741 0.44453 3.67893
64 1RPN NDP 0.0000007711 0.53599 3.97112
65 3BAZ NAP 0.0004697 0.46384 3.97112
66 4DPL NAP 0.0005629 0.4478 3.97112
67 2B5W NAP 0.0008087 0.42825 3.97112
68 2JJQ SAH 0.01682 0.42318 3.97112
69 1SJD NPG 0.00132 0.41991 3.97112
70 1LVL NAD 0.009192 0.41974 3.97112
71 1GQ2 NAP 0.003739 0.41746 3.97112
72 3GGO NAI 0.0004272 0.40859 3.97112
73 1NPD NAD 0.01404 0.40335 3.97112
74 3AXB FAD 0.003178 0.40205 3.97112
75 2V0U FMN 0.02426 0.40581 4.10959
76 4NEC SAH 0.006143 0.44147 4.16667
77 1IG3 VIB 0.0005267 0.41719 4.18251
78 1UDB NAD 0.0000000774 0.54323 4.33213
79 2C29 NAP 0.0000001042 0.52638 4.33213
80 2C29 DQH 0.0000002241 0.5159 4.33213
81 1I2B NAD 0.00000117 0.50801 4.33213
82 1E7S NAP 0.00000003565 0.5024 4.33213
83 1I2B UPG 0.00000001641 0.49529 4.33213
84 1I2B USQ 0.00000001641 0.49529 4.33213
85 1UDB UFG 0.00000001229 0.49409 4.33213
86 2V6G NAP 0.00000007725 0.48871 4.33213
87 1WDA BAG 0.004488 0.4428 4.33213
88 4P4T GDP 0.001655 0.43427 4.33213
89 4MP8 MLI 0.000002523 0.42125 4.33213
90 2RL1 UD1 0.001006 0.42063 4.33213
91 3A27 SAM 0.01199 0.42046 4.33213
92 3OND ADN 0.0000348 0.40994 4.33213
93 3JV7 NAD 0.00201 0.42574 4.63768
94 1ORR NAD 0.00000001485 0.51635 4.69314
95 3PLN U5P 0.007332 0.43813 4.69314
96 1PEA ACM 0.03614 0.42516 4.69314
97 3WQQ NDP 0.001223 0.40844 4.69314
98 3K37 BCZ 0.0003205 0.40707 4.69314
99 9LDB NAD 0.00007951 0.40115 4.69314
100 9LDT NAD 0.00008975 0.40048 4.69314
101 1G8S MET 0.0499 0.40783 4.78261
102 4F8L GAL 0.03941 0.44313 4.82759
103 3MAG SAH 0.0008702 0.44078 5.05415
104 3LST SAH 0.003368 0.45854 5.41516
105 3DGB MUC 0.0015 0.45355 5.41516
106 1LDM NAD 0.0005358 0.44866 5.41516
107 1T26 GBD 0.0002015 0.42089 5.41516
108 1MO9 FAD 0.004553 0.40237 5.41516
109 1K97 ASP 0.0006678 0.40145 5.41516
110 1K97 CIR 0.0006678 0.40145 5.41516
111 1UXG FUM 0.000004398 0.4175 5.50162
112 1UXG NAD 0.0001995 0.41044 5.50162
113 2Q37 3AL 0.001299 0.47895 5.52486
114 3A2Y TS5 0.008248 0.41108 5.58376
115 2IYG FMN 0.0006907 0.46774 5.64516
116 4COQ SAN 0.003147 0.46695 5.77617
117 1VKO NAD 0.001819 0.42234 5.77617
118 1YRX FMN 0.01905 0.40337 5.78512
119 1BXK NAD 0.00000005583 0.48554 6.13718
120 3ABI NAD 0.00009846 0.47801 6.13718
121 2C5S AMP 0.002066 0.45783 6.13718
122 2QV7 ADP 0.00162 0.44292 6.13718
123 3GFB NAD 0.001423 0.43734 6.13718
124 2IXB NAD 0.0009077 0.43673 6.13718
125 1NYT NAP 0.00214 0.43579 6.13718
126 2IXB A2G 0.0008962 0.41955 6.13718
127 3LJU IP9 0.0313 0.41845 6.13718
128 3VYW SAM 0.01099 0.41619 6.13718
129 1LOR BMP 0.001536 0.40574 6.14035
130 2FR1 NDP 0.000000002278 0.53503 6.17284
131 2BKA NDP 0.000002679 0.43714 6.19835
132 3GDH SAH 0.00789 0.41425 6.22407
133 1HDO NAP 0.000001651 0.466 6.31068
134 1N7G GDR 0.0000005078 0.52121 6.4982
135 1RZM E4P 0.0007316 0.50572 6.4982
136 1N7G NDP 0.00001266 0.48574 6.4982
137 3A1I UNU 0.0006638 0.47395 6.4982
138 2BH9 NAP 0.003593 0.453 6.4982
139 2RHQ GAX 0.0004286 0.44401 6.4982
140 1RZM PEP 0.005908 0.44245 6.4982
141 3P3N AKG 0.01701 0.43102 6.4982
142 2GJN FMN 0.001277 0.4172 6.4982
143 2VHL GLP 0.04399 0.41187 6.4982
144 2GJN NIS 0.002308 0.40295 6.4982
145 1V35 NAI 0.000001232 0.48699 6.85921
146 2JGS BTN 0.001185 0.47759 6.92308
147 1TUV VK3 0.04395 0.42643 7.01754
148 1O9U ADZ 0.00413 0.48277 7.22022
149 3M89 GSP 0.03167 0.41247 7.22022
150 3DMH SAM 0.01795 0.40638 7.22022
151 3DMH GMP 0.009783 0.40278 7.22022
152 1SB8 UD2 0.00000001325 0.56983 7.38636
153 1SB8 NAD 0.00000002234 0.55661 7.38636
154 2C5A NAD 0.0000003143 0.52574 7.58123
155 1CER NAD 0.000248 0.47206 7.58123
156 4E28 9MZ 0.01119 0.43995 7.58123
157 4E28 0MZ 0.01381 0.43026 7.58123
158 2V5E SCR 0.007072 0.47834 7.92079
159 1WVG APR 0.00000006503 0.46586 7.94224
160 1Y42 TYR 0.001939 0.46468 7.94224
161 2GN4 NDP 0.00000003995 0.40679 7.94224
162 2GN4 UD1 0.00000003195 0.40417 7.94224
163 3OA2 NAD 0.001949 0.42894 8.30325
164 3MJE NDP 0.0000000003505 0.5467 8.46774
165 3WMX NAD 0.0000003377 0.59204 8.66426
166 2Q1S NAI 0.000003547 0.47778 8.66426
167 1BW9 NAD 0.0005411 0.47208 8.66426
168 2HYV UAP SGN IDS SGN IDS 0.009405 0.45517 8.66426
169 1C1X NAD 0.001481 0.43955 8.66426
170 2DTJ THR 0.04758 0.40648 8.98876
171 1V7R CIT 0.0401 0.43521 9.13978
172 2X6T NAP 0.000001268 0.45059 9.38628
173 2EXX NAP 0.0000499 0.41847 9.38628
174 1TB4 PEJ 0.002503 0.42194 9.74729
175 1E3I CXF 0.001117 0.42069 9.74729
176 3BY8 MLT 0.007148 0.45564 9.85915
177 1N9L FMN 0.0007934 0.44641 10.0917
178 1EK6 UPG 0.0000003963 0.52479 10.1083
179 1VL0 NAI 0.000000005263 0.49536 10.1083
180 2Q1W NAD 0.0000002129 0.48258 10.1083
181 4GGZ BTN 0.02486 0.42159 10.4348
182 1GY8 NAD 0.0000001664 0.47904 10.4693
183 1KEW NAD 0.0000006904 0.512 10.5263
184 1KEW TYD 0.0000007165 0.51022 10.5263
185 4F4S EFO 0.02134 0.41672 10.5263
186 4OOE NDP 0.0006201 0.45539 10.8303
187 1G55 SAH 0.004842 0.43578 10.8303
188 1C1L GAL BGC 0.02344 0.4294 10.9489
189 2QLX RM4 0.008611 0.45154 11.1111
190 2AQJ TRP 0.00002219 0.42382 11.1913
191 1MXI SAH 0.01301 0.40013 11.25
192 3LU1 NAD 0.000000006875 0.64382 11.2637
193 1YOA FAD 0.001546 0.42426 11.3208
194 1R6D DAU 0.0000005626 0.51616 11.5523
195 1R6D NAD 0.0000007307 0.51361 11.5523
196 1EQ2 NAP 0.0000008033 0.4553 12.6354
197 1JG3 ADN 0.02583 0.4045 12.766
198 4BJZ FAD 0.0001063 0.41637 13.7184
199 4BJZ P3A 0.0001063 0.41637 13.7184
200 2Q46 NAP 0.0000002218 0.47272 14.2292
201 3EGV SAH 0.01209 0.42351 14.8014
202 2NXE SAM 0.01273 0.41922 14.8014
203 4HXY NDP 0.0000000003506 0.55383 15.5235
204 4Q9N NAI 0.000000265 0.47893 15.8845
205 3S9K CIT 0.002417 0.52157 16.1017
206 3SQP FAD 0.01421 0.40804 16.2455
207 1D7O NAD 0.000001597 0.52069 16.6065
208 1D7O TCL 0.00000000433 0.41381 16.6065
209 1EJE FMN 0.003276 0.42298 17.3285
210 1RV0 DAN 0.03492 0.4039 17.5
211 4TQG NDP 0.000000001261 0.52703 18.7726
212 1FK8 NAD 0.00000000003007 0.5456 19.0661
213 2PZM NAD 0.000004745 0.47385 19.1336
214 1RKX NAD 0.000000001597 0.66279 20.2166
215 4PIV NDP 0.0000003502 0.47341 20.9386
216 2PR5 FMN 0.0006781 0.449 21.2121
217 2PP3 LGT 0.001054 0.45506 23.1047
218 1HDR NAD 0.00008438 0.44138 23.3607
219 2DT5 NAD 0.001105 0.43894 23.6967
220 3ORF NAD 0.0000003748 0.46192 24.7012
221 2FYU FDN 0.001585 0.43498 29.4872
222 4J1Q NDP 0.0000000144 0.49532 29.9639
223 3CH6 311 0.0000000001566 0.64542 30.6859
224 4K26 SFF 0.00000000008709 0.60758 31.5217
225 4K26 NDP 0.0000000002594 0.55553 31.5217
226 1NNU NAD 0.0000000536 0.50685 31.6667
227 1NNU TCT 0.00000005563 0.50643 31.6667
228 1GZ6 NAI 0.000000004558 0.6449 31.769
229 4O1M NAD 0.0000001777 0.47789 32.13
230 4O0L NDP 0.000000000004491 0.60058 32.3636
231 1XSE NDP 0.000000000004625 0.65075 32.491
232 1OAA OAA 0.00000000004397 0.63332 32.8185
233 2PK3 A2R 0.00000003358 0.44369 33.6449
234 3RJ5 NAD 0.00000000005718 0.6093 33.8583
235 1ZBQ NAD 0.0000000006655 0.54818 33.935
236 1Z6Z NAP 0.000000003586 0.52315 34.657
237 1N5D NDP 0.0000000001255 0.5648 35.7401
238 1WMA AB3 0.0000000001248 0.61877 35.8696
239 3O26 NDP 0.00000000001223 0.58413 36.1011
240 3WXB NDP 0.00008058 0.51359 36.2007
241 1SNY NAP 0.0000000009198 0.52071 36.7041
242 3OJF IMJ 0.0000003648 0.50407 37.7432
243 3OJF NDP 0.0000002963 0.48962 37.7432
244 3OIG NAD 0.0000007016 0.45352 37.9699
245 1W8D NAP 0.000000000003077 0.56007 38.0795
246 1W73 NAP 0.000000000006602 0.55383 38.0795
247 3HB5 NAP 0.00000000000442 0.65213 38.2671
248 1A27 NAP 0.0000000001371 0.55845 38.2671
249 3HB5 E2B 0.0001665 0.48687 38.2671
250 3RKR NAP 0.00000004579 0.40206 38.9892
251 1W6U NAP 0.000000000008994 0.55034 39.0728
252 1BDB NAD 0.0000000002238 0.68324 39.3502
253 1QG6 NAD 0.000000964 0.49612 39.4636
254 4IXW IXW 0.005733 0.46006 39.7638
255 3ZV6 4HB 0.00000000001408 0.64457 40.4332
256 3ZV6 NAD 0.00000000001258 0.64171 40.4332
257 3TN7 NJP 0.0000000000004979 0.62683 40.856
258 1E3W NAD 0.0000000000001579 0.82889 42.5287
259 2WYV NAD 0.000007747 0.43681 42.5287
260 2BD0 NAP 0.0000000000002022 0.6422 42.623
261 2WD7 NAP 0.000000005868 0.50833 42.9104
262 1MXH DHF 0.000000004071 0.55306 43.1159
263 1MXH NAP 0.000000007587 0.54528 43.1159
264 3AFN NAP 0.000000000002475 0.6216 43.7985
265 1XG5 NAP 0.00000000001612 0.74119 44.0433
266 3GEG NAD 0.000000000006093 0.57422 44.5344
267 3U4C NDP 0.00000000008656 0.55097 44.8399
268 2DKN NAI 0.0000000000005878 0.60997 45.098
269 4FC7 NAP 0.0000000001381 0.61274 45.4874
270 3OID NDP 0.00000000001648 0.59872 45.7364
271 2AE2 PTO 5.734e-20 0.72948 45.7692
272 2AE2 NAP 0.0000000000000876 0.70274 45.7692
273 3JQA NAP 0.000000005564 0.66007 45.8484
274 3BMQ NAP 0.000000002705 0.65998 45.8484
275 3JQG NAP 0.000000007013 0.65593 45.8484
276 3JQF NAP 0.000000003683 0.65463 45.8484
277 3V1U NAD 0.00000000002489 0.54806 45.8484
278 3JQ8 NAP 0.000000003119 0.52025 45.8484
279 3BMN NAP 0.000000003179 0.51961 45.8484
280 3JQ9 NAP 0.000000006213 0.51353 45.8484
281 3BMO NAP 0.00000000467 0.51063 45.8484
282 3JQB NAP 0.00000000717 0.50012 45.8484
283 4CMI NAP 0.0007854 0.47654 45.8484
284 4CM4 NAP 0.0008163 0.47579 45.8484
285 5JCJ NAP 0.0008353 0.47535 45.8484
286 4OSP NAP 0.000000000002215 0.59082 46.0076
287 2EWM NAD 0.000000000001267 0.61483 46.5863
288 4ITU 1HS 0.000000000002113 0.67024 47.5836
289 4ITU NAI 0.00000000002236 0.59336 47.5836
290 1G0N PHH 0.0000000000002118 0.69573 48.0144
291 1G0N NDP 0.00000000000009026 0.69019 48.0144
292 1NFQ NAI 0.0000000000003463 0.63658 48.0769
293 2JAH NDP 0.0000000000002321 0.63192 48.1781
294 3D3W NAP 0.0000000001652 0.56016 48.3607
295 2WSB NAD 0.0000000000001931 0.6922 48.4252
296 1ZEM NAD 0.0000000000259 0.5539 49.2366
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