Structure of PDB 4qev Chain A Binding Site BS01

Receptor Information

>4qev Chain A (length=110) Species: 9606 (Homo sapiens)

LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGAHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMPD

Ligand information

• Ligand ID: 31O
• InChI: InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
• InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1nnc2n1-c3ccc(cc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC
  CACTVS 3.385: COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
  OpenEye OEToolkits 1.7.6: Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC
  ACDLabs 12.01: O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
  CACTVS 3.385: COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
• Formula: C22 H21 Cl N4 O3
• Name: methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• ChEMBL: CHEMBL3769729
• ZINC: ZINC000219042911
• PDB chain: 4qev Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qev Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): W370 P371 F372 Y428 N429 V435
• Binding residue (residue number reindexed from 1): W25 P26 F27 Y83 N84 V90
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.66,Kd=22nM
  BindingDB: Kd=1470nM

External links

• PDB: RCSB:4qev, PDBe:4qev, PDBj:4qev
• PDBsum: 4qev
• PubMed: 25323695
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)