Structure of PDB 7xh6 Chain B Binding Site BS02

Receptor Information

>7xh6 Chain B (length=113) Species: 9606 (Homo sapiens)

IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQSL

Ligand information

• Ligand ID: JHL
• InChI: InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1
• InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc(c(c6)F)F
  CACTVS 3.385: CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(F)c(F)c6
  CACTVS 3.385: CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc(F)c(F)c6
• Formula: C30 H32 F2 N4 O3
• Name: (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;
  CCS1477;
  Inobrodib
• ChEMBL: CHEMBL4785363
• PDB chain: 7xh6 Chain B Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7xh6 Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): P1110 Y1167 N1168 R1173 V1174 F1177
• Binding residue (residue number reindexed from 1): P27 Y84 N85 R90 V91 F94
• 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:7xh6, PDBe:7xh6, PDBj:7xh6
• PDBsum: 7xh6
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)