Structure of PDB 4cfd Chain B Binding Site BS02

Receptor Information
>4cfd Chain B (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 IDS8Y
InChIInChI=1S/C23H27N3O6/c1-23(2,3)25-20(27)18(14-8-6-5-7-9-14)24-22(30)26(4)12-15-10-11-16-19(32-13-31-16)17(15)21(28)29/h5-11,18H,12-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-/m1/s1
InChIKeyMTAQSNRDDITUHH-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3
ACDLabs 12.01O=C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)[C@@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3
FormulaC23 H27 N3 O6
Name5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920979
PDB chain4cfd Chain B Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cfd Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q168 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q112 E114 H115 T118
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:4cfd, PDBe:4cfd, PDBj:4cfd
PDBsum4cfd
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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