Structure of PDB 4cec Chain A Binding Site BS01

Receptor Information
>4cec 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID2SS
InChIInChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyRSUHSHHLBHNUAK-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01O=C(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
FormulaC29 H34 N2 O7
Name(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098208263
PDB chain4cec 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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PDB4cec Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		Q112 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:4cec, PDBe:4cec, PDBj:4cec
PDBsum4cec
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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