Structure of PDB 6v8n Chain A Binding Site BS01

Receptor Information
>6v8n Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKP
GMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPP
PNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWA
CPPSEGDDYIFHCHPPDQKIPKPKRLQEWYKKMLDKAVSERIVHDYKDIF
KQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQKTSKNKSSNDLSQKL
YATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLA
RDKHLEFSSLRRAQWSTGCMLVELHTQ
Ligand information
Ligand IDQS1
InChIInChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1
InChIKeySEDFZSHSBUXKAC-NIYFSFCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N
ACDLabs 12.01c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C
CACTVS 3.385C[CH](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N
CACTVS 3.385C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N
FormulaC27 H26 N6 O
Name(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
ChEMBLCHEMBL4641354
DrugBank
ZINC
PDB chain6v8n 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6v8n Early Drug-Discovery Efforts towards the Identification of EP300/CBP Histone Acetyltransferase (HAT) Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L1398 D1399 S1400 Y1414 P1440 G1443 D1444 Y1446 H1451 Q1455 I1457 P1458 L1463 W1466
Binding residue
(residue number reindexed from 1)		L111 D112 S113 Y127 P153 G156 D157 Y159 H164 Q168 I170 P171 L176 W179
Annotation score1
Binding affinityBindingDB: IC50=<0.500000nM
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:6v8n, PDBe:6v8n, PDBj:6v8n
PDBsum6v8n
PubMed32181984
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

[Back to BioLiP]