Structure of PDB 5hgl Chain D Binding Site BS01

Receptor Information
>5hgl Chain D (length=201) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQ
DLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHMREPRGSDIAGTT
STLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPK
EPFRDYVDRFYKTLRAETETLLVQNANPDCKTILKALGPGATLEEMMTAC
Q
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 chain5hgl Chain D 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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PDB5hgl HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L56 N57 Q63 M66 K70 I73 T107 Y130
Binding residue
(residue number reindexed from 1)		L56 N57 Q63 M66 K70 I73 T99 Y122
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:5hgl, PDBe:5hgl, PDBj:5hgl
PDBsum5hgl
PubMed27509857
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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