Structure of PDB 4ahs Chain A Binding Site BS01

Receptor Information
>4ahs Chain A (length=150) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQT
Ligand information
Ligand IDAKH
InChIInChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
InChIKeyQMHILIQFOBNARN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2cccc1c2occ1
OpenEye OEToolkits 1.9.2c1cc2ccoc2c(c1)C(=O)O
CACTVS 3.385OC(=O)c1cccc2ccoc12
FormulaC9 H6 O3
Name1-BENZOFURAN-7-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000039593455
PDB chain4ahs Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ahs Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R107 W108 P109
Binding residue
(residue number reindexed from 1)		R51 W52 P53
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.19,Kd=6.4mM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ahs, PDBe:4ahs, PDBj:4ahs
PDBsum4ahs
PubMed23139382
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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