Structure of PDB 4cgg Chain A Binding Site BS01

Receptor Information
>4cgg 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]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDK5Q
InChIInChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
InChIKeyATOXVCQZZLATRT-WKXZFCCTSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3ccccc3CC4=N\O
CACTVS 3.385ON=C1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
FormulaC22 H19 N O7
Name(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920884
PDB chain4cgg Chain B Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cgg Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99 A129 W132
Binding residue
(residue number reindexed from 1)		Q40 E41 Y44 A74 W77
Annotation score1
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
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Biological Process
External links
PDB RCSB:4cgg, PDBe:4cgg, PDBj:4cgg
PDBsum4cgg
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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