Structure of PDB 7r9c Chain A Binding Site BS01

Receptor Information

>7r9c Chain A (length=124) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP

Ligand information

• Ligand ID: 2IR
• InChI: InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1
• InChIKey: DVEBRKLPVWPNPS-AREMUKBSSA-N
• SMILES:
  CACTVS 3.385: CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1
  CACTVS 3.385: CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CCN(CCN(C)C)C5)c1
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C
  ACDLabs 12.01: CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1
• Formula: C32 H37 F3 N6 O
• Name: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
• ChEMBL: CHEMBL5079566
• PDB chain: 7r9c Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7r9c A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): P82 F83 V87 L92 Y97 M132 C136 N140 I146
• Binding residue (residue number reindexed from 1): P41 F42 V46 L51 Y56 M91 C95 N99 I105
• Annotation score: 1

External links

• PDB: RCSB:7r9c, PDBe:7r9c, PDBj:7r9c
• PDBsum: 7r9c
• PubMed: 35007061
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)