Structure of PDB 7oet Chain AAA Binding Site BS01

Receptor Information

>7oet Chain AAA (length=112) Species: 9606 (Homo sapiens)

GKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHP
MDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQ
DVFEFRYAKMPD

Ligand information

• Ligand ID: 80Z
• InChI: InChI=1S/C29H34N4O4/c1-20-17-23(18-32(3)28(20)35)29(36)33(26(27(34)30-2)22-12-15-37-16-13-22)19-24(21-9-5-4-6-10-21)25-11-7-8-14-31-25/h4-11,14,17-18,22,24,26H,12-13,15-16,19H2,1-3H3,(H,30,34)/t24-,26-/m1/s1
• InChIKey: MDCZQITXTAMNNV-AOYPEHQESA-N
• SMILES:
  CACTVS 3.385: CNC(=O)[CH](C1CCOCC1)N(C[CH](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
  CACTVS 3.385: CNC(=O)[C@@H](C1CCOCC1)N(C[C@H](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
  OpenEye OEToolkits 2.0.7: CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccn3)C(C4CCOCC4)C(=O)NC
  OpenEye OEToolkits 2.0.7: CC1=CC(=CN(C1=O)C)C(=O)N(C[C@H](c2ccccc2)c3ccccn3)[C@H](C4CCOCC4)C(=O)NC
• Formula: C29 H34 N4 O4
• Name: 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
• PDB chain: 7oet Chain AAA Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oet Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
• Resolution: 1.41 Å
• Binding residue (original residue number in PDB): W370 P371 F372 V376 L381 N429 V435 M438
• Binding residue (residue number reindexed from 1): W27 P28 F29 V33 L38 N86 V92 M95
• Annotation score: 1

External links

• PDB: RCSB:7oet, PDBe:7oet, PDBj:7oet
• PDBsum: 7oet
• PubMed: 34251219
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)