Structure of PDB 5s9q Chain B Binding Site BS01

Receptor Information

>5s9q Chain B (length=128) Species: 9606 (Homo sapiens)

GHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: YW7
• InChI: InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1
• InChIKey: VTHVPYFGFCBBJH-WJOKGBTCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N
  ACDLabs 12.01: Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(c1ccccc1)C1CCOCC1)C(C)(C)O
  CACTVS 3.385: Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N
  CACTVS 3.385: Cc1onc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
• Formula: C33 H35 N3 O4
• Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
• ChEMBL: CHEMBL5080354
• PDB chain: 5s9q Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5s9q Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): W81 P82 F83 Q85 K91 L92 I146 M149
• Binding residue (residue number reindexed from 1): W41 P42 F43 Q45 K51 L52 I106 M109
• Annotation score: 1

External links

• PDB: RCSB:5s9q, PDBe:5s9q, PDBj:5s9q
• PDBsum: 5s9q
• PubMed: 34543572
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)