Structure of PDB 8wyg Chain A Binding Site BS01

Receptor Information

>8wyg Chain A (length=110) Species: 9606 (Homo sapiens)

KLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPM
DLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQD
VFEFRYAKMP

Ligand information

• Ligand ID: XHN
• InChI: InChI=1S/C31H38FN3O5/c1-18-12-21(32)13-19(2)30(18)40-27-11-6-20(31(3,4)39)14-24(27)25-17-35(5)29(38)15-26(25)33-16-28(37)34-22-7-9-23(36)10-8-22/h6,11-15,17,22-23,33,36,39H,7-10,16H2,1-5H3,(H,34,37)/t22-,23-
• InChIKey: AYFFWGHTVVFMSI-YHBQERECSA-N
• SMILES:
  CACTVS 3.385: CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F
  CACTVS 3.385: CN1C=C(C(=CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
• Formula: C31 H38 F N3 O5
• Name: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide
• PDB chain: 8wyg Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wyg Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
• Resolution: 3.13 Å
• Binding residue (original residue number in PDB): W370 P371 F372 V376 D377 L381 C425 N429 H433 V435
• Binding residue (residue number reindexed from 1): W26 P27 F28 V32 D33 L37 C81 N85 H89 V91
• Annotation score: 1

External links

• PDB: RCSB:8wyg, PDBe:8wyg, PDBj:8wyg
• PDBsum: 8wyg
• PubMed: 38175809
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)