Receptor
PDB id Resolution Class Description Source Keywords
4B71 2.5 Å EC: 3.4.21.98 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
DJL A:1721;
B:1721;
 Valid;
Valid;
 none;
none;
 submit data
280.745 C15 H16 Cl F N O CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B74 2.18 Å EC: 3.4.21.98 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 5 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DJL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DJL 1 1
2 4VA 0.528571 0.680851
Similar Ligands (3D)
Ligand no: 1; Ligand: DJL; Similar ligands found: 56
No: Ligand Similarity coefficient
1 PW1 0.9466
2 NWL 0.9296
3 9F5 0.9124
4 3AK 0.9065
5 W1G 0.9061
6 PV4 0.9058
7 DYZ 0.9043
8 E9P 0.8938
9 7Z9 0.8921
10 C0Y 0.8915
11 9X3 0.8894
12 4WF 0.8894
13 N1Y 0.8878
14 AVA 0.8854
15 Q4G 0.8833
16 531 0.8833
17 EGB 0.8829
18 FNA 0.8817
19 AX8 0.8810
20 JSX 0.8801
21 VGG 0.8799
22 EXG 0.8795
23 CMU 0.8794
24 JA3 0.8791
25 VJJ 0.8790
26 MJ5 0.8790
27 69K 0.8779
28 RK4 0.8777
29 2N0 0.8769
30 S1D 0.8769
31 CH8 0.8767
32 FOY 0.8756
33 536 0.8753
34 ACE PHE 0.8741
35 GLY PHE 0.8740
36 FPL 0.8724
37 3B4 0.8702
38 S0I 0.8700
39 FUZ 0.8699
40 NWD 0.8693
41 H35 0.8688
42 VBC 0.8684
43 IWH 0.8681
44 GC2 0.8680
45 5OU 0.8670
46 020 0.8615
47 96Z 0.8610
48 12R 0.8605
49 43F 0.8596
50 A4V 0.8589
51 NIQ 0.8582
52 XEV 0.8573
53 QKU 0.8570
54 TI7 0.8554
55 8RK 0.8546
56 CU8 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B74; Ligand: 1LH; 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: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B74; Ligand: 1LH; 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: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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