Structure of PDB 5s9r Chain A Binding Site BS01

Receptor Information

>5s9r Chain A (length=126) Species: 9606 (Homo sapiens)

GHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: YWA
• InChI: InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
• InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
• SMILES:
  ACDLabs 12.01: CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
  OpenEye OEToolkits 2.0.7: Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)nc2
  OpenEye OEToolkits 2.0.7: Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2
  CACTVS 3.385: Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
  CACTVS 3.385: Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
• Formula: C30 H33 N5 O2
• Name: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
• ChEMBL: CHEMBL4297458
• DrugBank: DB15435
• PDB chain: 5s9r Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5s9r 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 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W41 P42 F43 L52 L54 N100 I106 M109
• Annotation score: 1
• Binding affinity: BindingDB: IC50=<5nM

External links

• PDB: RCSB:5s9r, PDBe:5s9r, PDBj:5s9r
• PDBsum: 5s9r
• PubMed: 34543572
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)