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 CCC(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 CCC(c1ccc(....
2 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CCC(c1ccc(....
3 4B71 - DJL C15 H16 Cl F N O CCC(c1ccc(....
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 CCC(c1ccc(....
2 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CCC(c1ccc(....
3 4B71 - DJL C15 H16 Cl F N O CCC(c1ccc(....
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 CCC(c1ccc(....
7 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CCC(c1ccc(....
8 4B71 - DJL C15 H16 Cl F N O CCC(c1ccc(....
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 (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B74; Ligand: 1LH; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4b74.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2ZWS PLM 0.002692 0.48028
2 2ZWS PLM 0.002692 0.48028
3 3SJK LYS PRO VAL LEU ARG THR ALA 0.002903 0.45488
4 4M6T SAM 0.01152 0.43175
5 3ZZH NLG 0.006097 0.42878
6 3KEE 30B 0.001779 0.42394
7 3P8N L4T 0.0008548 0.4236
8 2WZ5 MET 0.01598 0.4232
9 3P8N L4T 0.002958 0.41999
10 2CXG GLC GLC 0.01581 0.41938
11 3LC3 IYX 0.00979 0.41852
12 1Y8E SVR 0.01051 0.41784
13 3S6X SIA GAL BGC 0.01339 0.41765
14 2W58 ADP 0.01633 0.41677
15 1OBD AMP 0.02435 0.4165
16 3KEE 30B 0.001828 0.41556
17 2Q37 3AL 0.01538 0.41404
18 1RYD GLC 0.01889 0.41079
19 2AWN ADP 0.01779 0.41053
20 1GMN IDS SGN IDS SGN IDS 0.0175 0.41052
21 4IF4 BEF 0.01168 0.40808
22 4IF4 BEF 0.01168 0.40808
23 3LC3 IYX 0.01428 0.40615
24 2AWN ADP 0.02595 0.40509
25 3EF0 ALF 0.0271 0.40489
26 1PEA ACM 0.02993 0.40289
27 3B6R CRN 0.01439 0.40279
28 1A0J BEN 0.02608 0.40263
29 1A0J BEN 0.02608 0.40263
30 4IF4 BEF 0.01435 0.40238
31 2ZX2 RAM 0.03063 0.40232
32 3LRE ADP 0.02769 0.40164
33 1JLX GAL A2G MBN 0.02856 0.40055
34 4C2C ALA ALA ALA 0.02663 0.40042
35 2BDG PBZ 0.03174 0.40004
Pocket No.: 2; Query (leader) PDB : 4B74; Ligand: 1LH; Similar sites found: 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 P-value (APoc) PS_Score (APoc)
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