Structure of PDB 4chy Chain B Binding Site BS02

Receptor Information
>4chy Chain B (length=148) 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ
Ligand information
Ligand IDC5Q
InChIInChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)
InChIKeyAKNDWQUYZFSAIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4
FormulaC17 H13 N O4
Name5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920900
PDB chain4chy Chain B Residue 1214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4chy Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q95 A98 Y99 T125 A128 A129 W131
Binding residue
(residue number reindexed from 1)		Q39 A42 Y43 T69 A72 A73 W75
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
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Biological Process
External links
PDB RCSB:4chy, PDBe:4chy, PDBj:4chy
PDBsum4chy
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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