Structure of PDB 4nr4 Chain A Binding Site BS01

Receptor Information

>4nr4 Chain A (length=113) Species: 9606 (Homo sapiens)

FKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMD
LSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEV
FEQEIDPVMQSLG

Ligand information

• Ligand ID: 2LK
• InChI: InChI=1S/C19H16ClN3O/c1-12-19(13(2)24-22-12)15-5-8-18-17(9-15)21-11-23(18)10-14-3-6-16(20)7-4-14/h3-9,11H,10H2,1-2H3
• InChIKey: WPKUYRYYDUHEAQ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc4
  OpenEye OEToolkits 1.7.6: Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc4)Cl
  CACTVS 3.385: Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2
• Formula: C19 H16 Cl N3 O
• Name: 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
• ChEMBL: CHEMBL3220864
• ZINC: ZINC000095921428
• PDB chain: 4nr4 Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nr4 Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): L1109 P1110 F1111 Q1113 V1115 L1120 N1168 V1174
• Binding residue (residue number reindexed from 1): L25 P26 F27 Q29 V31 L36 N84 V90
• 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:4nr4, PDBe:4nr4, PDBj:4nr4
• PDBsum: 4nr4
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)