Structure of PDB 6cj1 Chain A Binding Site BS01

Receptor Information

>6cj1 Chain A (length=125) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: F2S
• InChI: InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m1/s1
• InChIKey: ACWOMSOYIIVIRV-HSZRJFAPSA-N
• SMILES:
  CACTVS 3.385: CC[CH](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
  OpenEye OEToolkits 2.0.6: CC[C@@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
  CACTVS 3.385: CC[C@@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
  ACDLabs 12.01: c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(C)CC)c5n6)C
  OpenEye OEToolkits 2.0.6: CCC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
• Formula: C34 H44 N8 O3
• Name: 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PDB chain: 6cj1 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cj1 Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 L92 L94 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 Q44 L51 L53 Y98 N99 I105
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.27,IC50=5.42uM

External links

• PDB: RCSB:6cj1, PDBe:6cj1, PDBj:6cj1
• PDBsum: 6cj1
• PubMed: 30102854
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)