Structure of PDB 4cfa Chain A Binding Site BS02

Receptor Information
>4cfa Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDWOP
InChIInChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1
InChIKeyHIXYFFRMRKDFAZ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c3ccccc3)C(=O)NCc4ccccc4
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.9.2CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC(c3ccccc3)C(=O)NCc4ccccc4
ACDLabs 12.01O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NCc3ccccc3)c4ccccc4
FormulaC26 H25 N3 O6
Name5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098209579
PDB chain4cfa Chain B Residue 1214 [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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PDB4cfa Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q95 T125
Binding residue
(residue number reindexed from 1)		Q39 T69
Annotation score1
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:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cfa, PDBe:4cfa, PDBj:4cfa
PDBsum4cfa
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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