Structure of PDB 2yek Chain A Binding Site BS01

Receptor Information

>2yek Chain A (length=114) Species: 9606 (Homo sapiens)

RVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDM
GTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIF
LQKVASMPQEEQEL

Ligand information

• Ligand ID: EAM
• InChI: InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
• InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
• SMILES:
  ACDLabs 12.01: Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
  OpenEye OEToolkits 1.7.0: CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
  OpenEye OEToolkits 1.7.0: CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
  CACTVS 3.370: CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
  CACTVS 3.370: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
• Formula: C22 H22 Cl N5 O2
• Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• ChEMBL: CHEMBL1232461
• DrugBank: DB16239
• ZINC: ZINC000058655571
• PDB chain: 2yek Chain A Residue 1188

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yek Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): W97 P98 V103 L108 L110 N156 I162
• Binding residue (residue number reindexed from 1): W24 P25 V30 L35 L37 N83 I89
• Annotation score: 1
• Binding affinity: MOAD: ic50=32.5nM
  PDBbind-CN: -logKd/Ki=7.21,Kd=61.3nM
  BindingDB: IC50=32.5nM,Ki=74nM,Kd=100nM

External links

• PDB: RCSB:2yek, PDBe:2yek, PDBj:2yek
• PDBsum: 2yek
• PubMed: 21568322
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)