Structure of PDB 7vhy Chain A Binding Site BS04

Receptor Information
>7vhy Chain A (length=437) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGE
SVSLTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAG
FVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESG
EVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGV
DLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILI
GYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKK
MLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKE
SGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMD
GRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQS
Ligand information
Ligand ID6QI
InChIInChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyDUYFMLONWKDSAB-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C3)Cc4cccc5c4cn[nH]5
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C3)Cc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOCC(C3)Cc4cccc5c4cn[nH]5
FormulaC26 H31 N3 O3
Name[(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
ChEMBL
DrugBank
ZINC
PDB chain7vhy Chain A Residue 1704 [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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PDB7vhy Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L1398 D1399 S1400 Y1414 P1440 D1444 D1445 H1451 Q1455 I1457 P1458 W1466
Binding residue
(residue number reindexed from 1)		L229 D230 S231 Y245 P271 D275 D276 H282 Q286 I288 P289 W297
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7vhy, PDBe:7vhy, PDBj:7vhy
PDBsum7vhy
PubMed35413416
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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