Structure of PDB 5wmd Chain A Binding Site BS01

Receptor Information

>5wmd Chain A (length=127) Species: 9606 (Homo sapiens)

GMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPAYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 6JE
• InChI: InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
• InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C
  OpenEye OEToolkits 2.0.4: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
  ACDLabs 12.01: Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
• Formula: C25 H22 Cl N5 O2 S
• Name: 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
• ChEMBL: CHEMBL3581647
• DrugBank: DB15189
• ZINC: ZINC000003960759
• PDB chain: 5wmd Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wmd BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor.
• Resolution: 1.27 Å
• Binding residue (original residue number in PDB): W81 P82 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 L51 L53 N99 I105 M108
• Annotation score: 1
• Binding affinity: BindingDB: IC50=92nM,Ki=11nM

External links

• PDB: RCSB:5wmd, PDBe:5wmd, PDBj:5wmd
• PDBsum: 5wmd
• PubMed: 29386193
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)