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Receptor Information

>7ltl 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 ID

YEV

InChI

InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1

InChIKey

CZYALTGXIQQGCT-NSYGIPOTSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCC[CH](NC(=O)[CH](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC
CACTVS 3.385	CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC
OpenEye OEToolkits 2.0.7	CCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C@H](C)c4c([nH]c5c4cc(cc5)O)C
OpenEye OEToolkits 2.0.7	CCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C(C)c4c([nH]c5c4cc(cc5)O)C
ACDLabs 12.01	C(NC(=O)C(C)c1c(nc2c1cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cccc5)OC

Formula

C30 H33 N5 O3

Name

(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide

PDB chain

7ltl Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7ltl Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Resolution	1.49 Å
Binding residue (original residue number in PDB)	G28 H29 P30 D100 G150 F151 Y205 F206 P207 L272
Binding residue (residue number reindexed from 1)	G21 H22 P23 D93 G143 F144 Y198 F199 P200 L265
Annotation score	1

Enzyme Commision number

3.5.1.-
3.5.1.98: histone deacetylase.

	Molecular Function
GO:0004407	histone deacetylase activity

PDB	RCSB:7ltl, PDBe:7ltl, PDBj:7ltl
PDBsum	7ltl
PubMed	33854701
UniProt	Q92769\|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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Structure of PDB 7ltl Chain A Binding Site BS04