Structure of PDB 7js8 Chain B Binding Site BS04

Receptor Information
>7js8 Chain B (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKA
TAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEF
CQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLA
ILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTG
DLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVL
QCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVA
RCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYM
EKIKQRLFENLRMLP
Ligand information
Ligand IDVJV
InChIInChI=1S/C31H43N5O3/c1-4-31(38,39)13-7-5-6-8-26(35-29(37)24-19-30(24)14-16-36(3)17-15-30)28-32-20-27(34-28)23-11-12-25-22(18-23)10-9-21(2)33-25/h9-12,18,20,24,26,38-39H,4-8,13-17,19H2,1-3H3,(H,32,34)(H,35,37)/t24-,26+/m1/s1
InChIKeyTUQSZAQBKOXAIB-RSXGOPAZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)[C@H]4CC45CCN(CC5)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4
ACDLabs 12.01O=C(C2C1(CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4cc5)CCCCCC(CC)(O)O
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)C4CC45CCN(CC5)C)(O)O
FormulaC31 H43 N5 O3
Name(1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7js8 Chain B Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7js8 Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
Resolution1.634 Å
Binding residue
(original residue number in PDB)		G28 H29 P30 E99 D100 H141 H142 G150 F151 H179 F206 L272 G302 Y304
Binding residue
(residue number reindexed from 1)		G18 H19 P20 E89 D90 H131 H132 G140 F141 H169 F196 L262 G292 Y294
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:7js8, PDBe:7js8, PDBj:7js8
PDBsum7js8
PubMed33797924
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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