Structure of PDB 4cjl Chain A Binding Site BS01

Receptor Information
>4cjl Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQT
Ligand information
Ligand ID9PA
InChIInChI=1S/C20H30N2O5/c1-13(2)9-14(11-22-17(23)5-3-4-8-21)10-15-6-7-16-19(27-12-26-16)18(15)20(24)25/h6-7,13-14H,3-5,8-12,21H2,1-2H3,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyPPUJEZUKUJTCNK-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCCN
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN
CACTVS 3.385CC(C)C[CH](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN
FormulaC20 H30 N2 O5
Name5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921000
PDB chain4cjl Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cjl Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		D167 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		D111 A113 E114 H115 T118 M122
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
View graph for
Biological Process
External links
PDB RCSB:4cjl, PDBe:4cjl, PDBj:4cjl
PDBsum4cjl
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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