Structure of PDB 4ahv Chain A Binding Site BS02

Receptor Information
>4ahv Chain A (length=149) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDZ5P
InChIInChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2
InChIKeySJMJUZRSTJBVPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cccn1c2c(cccc2)CN
OpenEye OEToolkits 1.9.2c1ccc(c(c1)CN)n2cccn2
CACTVS 3.385NCc1ccccc1n2cccn2
FormulaC10 H11 N3
Name1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
ChEMBLCHEMBL4525447
DrugBank
ZINCZINC000002506148
PDB chain4ahv Chain B Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ahv Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G106 R107 W108 P109 I208
Binding residue
(residue number reindexed from 1)		G50 R51 W52 P53 I148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.82,Kd=15mM
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:4ahv, PDBe:4ahv, PDBj:4ahv
PDBsum4ahv
PubMed23139382
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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