Structure of PDB 7vi0 Chain B Binding Site BS04

Receptor Information
>7vi0 Chain B (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGE
SVSLGQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWP
AGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPE
SGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEID
GVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEI
LIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWF
KKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESI
KESGGSGSQKLYATMEKHKEVFFVIRLIASLPPIVDPDPLIPCDLMDGRD
AFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQ
Ligand information
Ligand ID6YI
InChIInChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
InChIKeyVWZAAFMUYDNGED-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)CC3C(=O)Nc4cccc5c4cn[nH]5
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc4cccc5c4cn[nH]5
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45
FormulaC24 H26 N4 O5 S
Name(4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide
ChEMBLCHEMBL5193672
DrugBank
ZINC
PDB chain7vi0 Chain B 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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PDB7vi0 Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D1399 S1400 Y1414 P1440 D1444 H1451 Q1455 I1457 P1458 L1463 W1466
Binding residue
(residue number reindexed from 1)		D232 S233 Y247 P273 D277 H284 Q288 I290 P291 L296 W299
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:7vi0, PDBe:7vi0, PDBj:7vi0
PDBsum7vi0
PubMed35413416
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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