Structure of PDB 1qs4 Chain A Binding Site BS02

Receptor Information
>1qs4 Chain A (length=150) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACEWGGIKQEFGPQSQGVIESMNKELK
KIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQ
Ligand information
Ligand ID100
InChIInChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-
InChIKeyLKVXXMOMTRBUQI-WCIBSUBMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)O
CACTVS 3.385OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3
CACTVS 3.385OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)/C=C(/c3n[nH]nn3)\O
ACDLabs 10.04Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3
FormulaC12 H8 Cl N5 O2
Name1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE
ChEMBLCHEMBL473489
DrugBankDB03118
ZINCZINC000101610947
PDB chain1qs4 Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qs4 Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T66 I151 E152 N155 K156 K159
Binding residue
(residue number reindexed from 1)		T11 I92 E93 N96 K97 K100
Annotation score1
Binding affinityMOAD: ic50=2.3uM
PDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
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:1qs4, PDBe:1qs4, PDBj:1qs4
PDBsum1qs4
PubMed10557269
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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