Structure of PDB 7moy Chain C Binding Site BS04

Receptor Information
>7moy Chain C (length=368) 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
YMEKIKQRLFENLRMLPH
Ligand information
Ligand IDZLM
InChIInChI=1S/C33H47N5O4/c1-4-33(41,42)14-9-7-8-10-27(36-30(39)26-21-32(26)15-18-37(5-2)19-16-32)29-34-22-28(35-29)24-11-12-25-23(20-24)13-17-38(6-3)31(25)40/h11-13,17,20,22,26-27,41-42H,4-10,14-16,18-19,21H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m1/s1
InChIKeyUGJJVROKAWKMLZ-SXOMAYOGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
ACDLabs 12.01O=C1c2ccc(cc2C=CN1CC)c1cnc([NH]1)C(CCCCCC(O)(O)CC)NC(=O)C1CC21CCN(CC)CC2
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O
CACTVS 3.385CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)C4CC45CCN(CC5)CC)(O)O
FormulaC33 H47 N5 O4
Name(1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7moy Chain C Residue 410 [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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PDB7moy Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G28 H29 P30 E99 D100 H141 H142 G150 F151 H179 F206 G302 Y304
Binding residue
(residue number reindexed from 1)		G20 H21 P22 E91 D92 H133 H134 G142 F143 H171 F198 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:7moy, PDBe:7moy, PDBj:7moy
PDBsum7moy
PubMed34091041
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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