Receptor
PDB id Resolution Class Description Source Keywords
4b74 2.18 Å EC: 3.6.4.13 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HCV HELICASE-PROTEASE ALLOSTERIC POCKET FUSION
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION NAT.CHEM.BIOL. V. 8 920 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1LH A:1721;
B:1721;
Valid;
Valid;
none;
none;
Kd = 0.022 uM
409.925 C21 H29 Cl F N3 O2 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B74 2.18 Å EC: 3.6.4.13 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HCV HELICASE-PROTEASE ALLOSTERIC POCKET FUSION
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION NAT.CHEM.BIOL. V. 8 920 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
2 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
3 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
4 3O8D - ADP BEF n/a n/a
5 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
6 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
2 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
3 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
4 3O8D - ADP BEF n/a n/a
5 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
6 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 128 families.
1 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
2 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
3 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
4 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
5 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
6 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
7 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
8 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
9 3O8D - ADP BEF n/a n/a
10 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
11 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1LH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1LH 1 1
2 4VA 0.736842 0.854545
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 4B74; Ligand: 1LH; Similar sites found: 74
This union binding pocket (no: 1) in the query (biounit: 4b74.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4B74 1LH 1.305e-16 1
2 3KEE 30B 0.0007851 0.44745
3 3P8N L4T 0.001232 0.44268
4 3SUD SUE 0.004579 0.42205
5 1USF NAP 0.02559 0.39754
6 2RCU BUJ 0.0483 0.39552
7 1GJC 130 0.03527 0.39482
8 4NWK 2R8 0.01759 0.38939
9 3A7R LAQ 0.04645 0.38092
10 1LVB THR 0.0481 0.38021
11 2OHH FMN 0.03977 0.37344
12 4K3P ACE 0.04464 0.37267
13 1IK4 PGH 0.01541 0.36992
14 1HFE CYS 0.007025 0.36988
15 2ZTG A5A 0.02867 0.36782
16 2OYS FMN 0.02702 0.36706
17 3LC3 IYX 0.02645 0.36664
18 4IGQ OGA 0.03731 0.3659
19 3SJK LYS 0.000267 0.3657
20 4B3B ACE 0.03348 0.36416
21 2I4O ATP 0.01053 0.36392
22 1EKX PAL 0.01711 0.36225
23 3R5J ACE 0.03452 0.3605
24 2IXE ATP 0.0467 0.35998
25 1IAU ACE 0.03045 0.35986
26 1BC5 ACE 0.004514 0.3574
27 1FL3 SPB 0.03947 0.35715
28 1R1Q ACE 0.01014 0.3564
29 1I31 PHE 0.004027 0.34879
30 3PTG 932 0.01259 0.34735
31 2WE0 UMP 0.03662 0.34591
32 3UYT 0CK 0.04849 0.34255
33 1Y0L HAN 0.03922 0.34157
34 4BQO COA 0.04294 0.33925
35 3O7J 2AL 0.02044 0.3359
36 4EOY ASN 0.04839 0.33564
37 2DS8 ALA 0.02818 0.3337
38 1MRE GDP 0.04975 0.33206
39 3SJ0 DXC 0.03803 0.33162
40 2OQ5 BEN 0.03962 0.33121
41 3D9T ALA 0.04093 0.33085
42 3D9T ALA 0.02674 0.33083
43 4LH7 NMN 0.04992 0.33071
44 1WLJ U5P 0.01713 0.3304
45 1ND4 KAN 0.03451 0.32996
46 4IKN ASP 0.02046 0.32929
47 4BBE 3O4 0.04507 0.32715
48 2WHX ADP 0.03982 0.32603
49 2JLD ALA 0.04757 0.32556
50 4AG5 ADP 0.03513 0.32536
51 3CM2 X23 0.0445 0.32529
52 2FKA BEF 0.001655 0.3249
53 1G51 AMP 0.03363 0.3221
54 2XG5 EC5 0.03755 0.32169
55 2WZ5 MET 0.002424 0.32129
56 1RTF BEN 0.0475 0.32101
57 1G6H ADP 0.04809 0.31915
58 2C63 ILE 0.04943 0.31877
59 2WBV SIA 0.04582 0.31863
60 1TO9 HMH 0.04628 0.31808
61 1HSR BHO 0.04392 0.31604
62 2WBV SIA 0.04389 0.31478
63 4F5Z BEZ 0.02145 0.31117
64 1MJT ITU 0.02998 0.31032
65 2XG5 EC2 0.01967 0.30979
66 2G30 ALA 0.02337 0.30855
67 2UYQ SAM 0.04975 0.30807
68 1S5D GAL 0.04774 0.30633
69 4A3U NCA 0.03844 0.30423
70 1QXA GLY 0.03957 0.30391
71 4OJP MAL 0.04527 0.3031
72 3BFF FPM 0.03731 0.30168
73 3BQF SSM 0.04964 0.30096
74 2ZWS PLM 0.02722 0.29759
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