Structure of PDB 7ugl Chain A Binding Site BS01

Receptor Information

>7ugl Chain A (length=116) Species: 9606 (Homo sapiens)

KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG

Ligand information

• Ligand ID: N6I
• InChI: InChI=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
• InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5
  ACDLabs 12.01: Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
  OpenEye OEToolkits 2.0.7: Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5
  CACTVS 3.385: Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
  CACTVS 3.385: Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
• Formula: C25 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
• ChEMBL: CHEMBL401930
• ZINC: ZINC000006718468
• PDB chain: 7ugl Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ugl Structural basis of CBP and EP300 interaction with kinase inhibitors
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): W1151 W1158 W1165 E1186 M1193
• Binding residue (residue number reindexed from 1): W70 W77 W84 E105 M112
• Annotation score: 1

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

External links

• PDB: RCSB:7ugl, PDBe:7ugl, PDBj:7ugl
• PDBsum: 7ugl
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)