Structure of PDB 5i89 Chain A Binding Site BS01

Receptor Information

>5i89 Chain A (length=115) Species: 9606 (Homo sapiens)

KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG

Ligand information

• Ligand ID: 69B
• InChI: InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1
• InChIKey: RUOHSEWJRWMCPQ-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5
  CACTVS 3.385: C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
  OpenEye OEToolkits 2.0.4: C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5
  CACTVS 3.385: C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
  ACDLabs 12.01: C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5
• Formula: C21 H22 N4 O
• Name: (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
• ChEMBL: CHEMBL3814550
• ZINC: ZINC000584904840
• PDB chain: 5i89 Chain A Residue 1203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5i89 Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
• Resolution: 1.07 Å
• Binding residue (original residue number in PDB): P1110 V1115 L1120 Y1125 N1168 R1173 V1174
• Binding residue (residue number reindexed from 1): P28 V33 L38 Y43 N86 R91 V92
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.033uM
  PDBbind-CN: -logKd/Ki=7.48,IC50=0.033uM
  BindingDB: IC50=49.0nM,EC50=3000nM

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:5i89, PDBe:5i89, PDBj:5i89
• PDBsum: 5i89
• PubMed: 27190605
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)