Structure of PDB 6yik Chain A Binding Site BS02

Receptor Information

>6yik Chain A (length=114) Species: 9606 (Homo sapiens)

KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSL

Ligand information

• Ligand ID: OSQ
• InChI: InChI=1S/C22H24F2N4O2/c1-14-20(29)27-17-9-4-8-16(19(17)26-14)21(30)25-12-22(23,24)13-28-11-5-7-15-6-2-3-10-18(15)28/h2-4,6,8-10,14,26H,5,7,11-13H2,1H3,(H,25,30)(H,27,29)/t14-/m1/s1
• InChIKey: HTEQIZSWLJNYLH-CQSZACIVSA-N
• SMILES:
  CACTVS 3.385: C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
  OpenEye OEToolkits 2.0.7: C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
  OpenEye OEToolkits 2.0.7: CC1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F
  CACTVS 3.385: C[CH]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
• Formula: C22 H24 F2 N4 O2
• Name: (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide
• PDB chain: 6yik Chain A Residue 1202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yik Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): M1095 E1099 Y1102 K1139
• Binding residue (residue number reindexed from 1): M13 E17 Y20 K57
• 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:6yik, PDBe:6yik, PDBj:6yik
• PDBsum: 6yik
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)