Structure of PDB 6pf1 Chain A Binding Site BS02

Receptor Information
>6pf1 Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGSKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHAS
DKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQ
EYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLG
YTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERI
VHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESSQKLYATME
KHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHL
EFSSLRRAQWSTMCMLVELHTQ
Ligand information
Ligand IDOJ7
InChIInChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3
InChIKeyDFUZKSKLYCWMQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2ccccc2c1c3ncc(cc3Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)c3c(cc(cn3)C(F)(F)F)Cl
ACDLabs 12.01c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3
FormulaC15 H10 Cl F3 N2
Name3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
ChEMBL
DrugBank
ZINCZINC000001397491
PDB chain6pf1 Chain A Residue 1702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pf1 Make the right measurement: Discovery of an allosteric inhibition site for p300-HAT.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		H1434 I1435 I1486 A1490 L1501 P1502 D1507 W1509 F1595 F1596
Binding residue
(residue number reindexed from 1)		H155 I156 I207 A211 L222 P223 D228 W230 F256 F257
Annotation score1
Binding affinityMOAD: ic50=39uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pf1, PDBe:6pf1, PDBj:6pf1
PDBsum6pf1
PubMed31649965
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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