Structure of PDB 7ltk Chain A Binding Site BS04

Receptor Information
>7ltk Chain A (length=367) 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
EYMEKIKQRLFENLRML
Ligand information
Ligand IDYEM
InChIInChI=1S/C23H29N5O2/c1-4-5-9-19(26-22(29)16-13-28(2)14-16)21-24-12-20(25-21)17-11-15-8-6-7-10-18(15)27-23(17)30-3/h6-8,10-12,16,19H,4-5,9,13-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyAGQQCTCTRABOKI-IBGZPJMESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(c3)cccc4)OC
CACTVS 3.385CCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
OpenEye OEToolkits 2.0.7CCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C
CACTVS 3.385CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
OpenEye OEToolkits 2.0.7CCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C
FormulaC23 H29 N5 O2
NameN-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
ChEMBLCHEMBL4851511
DrugBank
ZINC
PDB chain7ltk Chain A Residue 408 [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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PDB7ltk Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		G28 H29 P30 D100 G150 F151 F206
Binding residue
(residue number reindexed from 1)		G21 H22 P23 D93 G143 F144 F199
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:7ltk, PDBe:7ltk, PDBj:7ltk
PDBsum7ltk
PubMed33854701
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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