Structure of PDB 4jmu Chain A Binding Site BS01

Receptor Information
>4jmu Chain A (length=105) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSE
GCRQILGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIE
EEQNK
Ligand information
Ligand ID1ML
InChIInChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23-
InChIKeyQTXXVFNPTKTUBW-AFARHQOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C
ACDLabs 12.01O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4
CACTVS 3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2
FormulaC32 H36 N2 O6
Name5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
ChEMBLCHEMBL3121342
DrugBank
ZINC
PDB chain4jmu Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jmu Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L21 R22 P23 Y29 H33 W36 S77 N80
Binding residue
(residue number reindexed from 1)		L16 R17 P18 Y24 H28 W31 S72 N75
Annotation score1
Binding affinityMOAD: ic50=3.4uM
PDBbind-CN: -logKd/Ki=5.47,IC50=3.4uM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:4jmu, PDBe:4jmu, PDBj:4jmu
PDBsum4jmu
PubMed24024973
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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