Structure of PDB 6wbw Chain C Binding Site BS01

Receptor Information
>6wbw Chain C (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPH
KATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLF
EFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIV
LAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPG
TGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAV
VLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRN
VARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPE
YMEKIKQRLFENLRMLP
Ligand information
Ligand IDTV1
InChIInChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
InChIKeyREZJYZJEUVOCFM-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O
ACDLabs 12.01c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
FormulaC27 H37 N5 O4
NameN-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6wbw Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wbw Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H29 P30 D100 H141 H142 G150 F151 D177 H179 F206 L272 G302 Y304
Binding residue
(residue number reindexed from 1)		H21 P22 D92 H133 H134 G142 F143 D169 H171 F198 L264 G294 Y296
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity

View graph for
Molecular Function
External links
PDB RCSB:6wbw, PDBe:6wbw, PDBj:6wbw
PDBsum6wbw
PubMed32331932
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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