Structure of PDB 4ahr Chain B Binding Site BS01

Receptor Information
>4ahr Chain B (length=153) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATD
IQT
Ligand information
Ligand IDI2E
InChIInChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKeyUIYJGLLTSVRSBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1CCC(=O)O)OCO2
ACDLabs 12.01O=C(O)CCc1ccc2OCOc2c1
FormulaC10 H10 O4
Name3-(1,3-benzodioxol-5-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000000031306
PDB chain4ahr Chain A Residue 1218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ahr Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H185 G197 E198
Binding residue
(residue number reindexed from 1)		H130 G140 E141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.19,Kd=6.5mM
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:4ahr, PDBe:4ahr, PDBj:4ahr
PDBsum4ahr
PubMed23139382
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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