Structure of PDB 4xrq Chain A Binding Site BS01

Receptor Information
>4xrq Chain A (length=215) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFAALSCGATPQ
DLNTMLNTVGGHQAAMHMLKETINEEAAEWDRLHPVHAGPIAPGQMREPR
GSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSI
LDIRQGPKEPFRDYIDRFYKTIRAEQASQEATETLLVQNANPDCKTILKA
LGPGATLEEMMTACQ
Ligand information
Ligand ID1B0
InChIInChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyACDFWSNAQWFRRF-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(=O)N(C)c4ccccc4
CACTVS 3.352CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4
CACTVS 3.352CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
ACDLabs 10.04O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4
FormulaC27 H27 N3 O2
NameN-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
ChEMBLCHEMBL1229713
DrugBank
ZINCZINC000058660738
PDB chain4xrq Chain A Residue 301 [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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PDB4xrq HIV-1 Resistance to the Capsid-Targeting Inhibitor PF74 Results in Altered Dependence on Host Factors Required for Virus Nuclear Entry.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N53 L56 N57 Q63 M66 K70 T107 Y130
Binding residue
(residue number reindexed from 1)		N53 L56 N57 Q63 M66 K70 T107 Y130
Annotation score1
Binding affinityMOAD: Kd=0.232uM
PDBbind-CN: -logKd/Ki=6.63,Kd=0.232uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:4xrq, PDBe:4xrq, PDBj:4xrq
PDBsum4xrq
PubMed26109731
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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