Structure of PDB 7oes Chain AAA Binding Site BS01

Receptor Information

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

GKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHP
MDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQ
DVFEFRYAKMPD

Ligand information

• Ligand ID: VBE
• InChI: InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1
• InChIKey: HZVLFNBTVSYMSI-OAHLLOKOSA-N
• SMILES:
  CACTVS 3.385: CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
  CACTVS 3.385: CNC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
  OpenEye OEToolkits 2.0.7: CC1=CC(=CN(C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC
  OpenEye OEToolkits 2.0.7: CC1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2ccccc2)CC(=O)NC
• Formula: C20 H25 N3 O3
• Name: 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide;
  1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
• PDB chain: 7oes Chain AAA Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oes Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
• Resolution: 1.602 Å
• Binding residue (original residue number in PDB): W370 P371 F372 V376 L381 Y428 N429 H433 V435
• Binding residue (residue number reindexed from 1): W27 P28 F29 V33 L38 Y85 N86 H90 V92
• Annotation score: 1

External links

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