Structure of PDB 7mot Chain A Binding Site BS04

Receptor Information
>7mot Chain A (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRP
HKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGL
FEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDI
VLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFP
GTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSA
VVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIR
NVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTP
EYMEKIKQRLFENLRMLP
Ligand information
Ligand IDV1P
InChIInChI=1S/C24H35N5O4/c1-3-24(32,33)13-9-5-8-12-18(26-23(31)17-14-29(2)15-17)19-20(21(25)30)28-22(27-19)16-10-6-4-7-11-16/h4,6-7,10-11,17-18,32-33H,3,5,8-9,12-15H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKeyMYVMGGDKZVVQFO-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
ACDLabs 12.01O=C(C1CN(C)C1)NC(CCCCCC(CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O
FormulaC24 H35 N5 O4
Name5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7mot Chain A Residue 411 [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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PDB7mot Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		G28 P30 D100 H141 H142 G150 F151 H179 F206 Y304
Binding residue
(residue number reindexed from 1)		G21 P23 D93 H134 H135 G143 F144 H172 F199 Y297
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:7mot, PDBe:7mot, PDBj:7mot
PDBsum7mot
PubMed34091041
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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