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Structure of PDB 7ugi Chain A Binding Site BS01

Receptor Information
>7ugi Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKS
PMDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKL
SEVFEQEIDPVMQSLG
Ligand information
Ligand IDN6I
InChIInChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
InChIKeyZWVZORIKUNOTCS-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5
ACDLabs 12.01Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5
CACTVS 3.385Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
CACTVS 3.385Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
FormulaC25 H26 Cl N5 O3
Name(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
ChEMBLCHEMBL401930
DrugBank
ZINCZINC000006718468
PDB chain7ugi Chain A Residue 1201 [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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PDB7ugi Structural basis of CBP and EP300 interaction with kinase inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W1115 W1122 W1129 E1150 M1157
Binding residue
(residue number reindexed from 1)		W70 W77 W84 E105 M112
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ugi, PDBe:7ugi, PDBj:7ugi
PDBsum7ugi
PubMed
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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