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@...
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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 8 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 8 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 143 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 ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
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: 26
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) Sequence Similarity
1 2ZWS PLM 0.002692 0.48028 0.773994
2 1OBD AMP 0.02435 0.4165 1.96078
3 2CXG GLC GLC 0.01581 0.41938 2.1021
4 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.02236 0.4082 2.38095
5 4C2C ALA ALA ALA 0.02663 0.40042 2.46637
6 4M6T SAM 0.01152 0.43175 2.73224
7 3B6R CRN 0.01439 0.40279 3.003
8 1RYD GLC 0.01889 0.41079 3.10078
9 3ZZH NLG 0.006097 0.42878 3.25733
10 1PEA ACM 0.02993 0.40289 3.37662
11 2AWN ADP 0.02595 0.40509 3.41207
12 1JLX GAL A2G MBN 0.02856 0.40055 3.63036
13 3S6X SIA GAL BGC 0.01339 0.41765 3.69231
14 1A0J BEN 0.02608 0.40263 4.03587
15 2ZX2 RAM 0.03063 0.40232 4.10256
16 3SJK LYS PRO VAL LEU ARG THR ALA 0.002903 0.45488 4.73684
17 2W58 ADP 0.01633 0.41677 4.9505
18 2WZ5 MET 0.01598 0.4232 5.22876
19 1GMN IDS SGN IDS SGN IDS 0.0175 0.41052 5.46448
20 4KBA 1QM 0.006519 0.42733 5.74018
21 3LRE ADP 0.02769 0.40164 5.91549
22 2Q37 3AL 0.01538 0.41404 6.07735
23 4IF4 BEF 0.01435 0.40238 6.25
24 2BDG PBZ 0.03174 0.40004 7.62332
25 3EF0 ALF 0.0271 0.40489 9.67742
26 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.01286 0.41977 11
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) Sequence Similarity
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