Structure of PDB 4ahu Chain B Binding Site BS01

Receptor Information
>4ahu 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
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDI
QTK
Ligand information
Ligand IDICO
InChIInChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChIKeyKMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(O)c2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C(=O)O
FormulaC9 H7 N O2
Name1H-INDOLE-3-CARBOXYLIC ACID
ChEMBLCHEMBL387527
DrugBank
ZINCZINC000000158741
PDB chain4ahu Chain A Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ahu 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)		R107 P109 I208
Binding residue
(residue number reindexed from 1)		R52 P54 I150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.27,Kd=5.4mM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ahu, PDBe:4ahu, PDBj:4ahu
PDBsum4ahu
PubMed23139382
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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