Structure of PDB 4alg Chain A Binding Site BS01

Receptor Information

>4alg Chain A (length=118) Species: 9606 (Homo sapiens)

PGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPM
DMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEK
IFLQKVASMPQEEQELVV

Ligand information

• Ligand ID: 1GH
• InChI: InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
• InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5
  OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
  ACDLabs 12.01: O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
• Formula: C23 H21 N5 O3
• Name: 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
• ChEMBL: CHEMBL2017291
• ZINC: ZINC000073069302
• PDB chain: 4alg Chain A Residue 1146

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4alg Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W51 P52 F53 V57 L62 N110 I116 M119
• Binding residue (residue number reindexed from 1): W26 P27 F28 V32 L37 N85 I91 M94
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.5uM
  PDBbind-CN: -logKd/Ki=6.30,IC50=0.50uM
  BindingDB: IC50=501.19nM,Kd=70nM,Ki=50nM

External links

• PDB: RCSB:4alg, PDBe:4alg, PDBj:4alg
• PDBsum: 4alg
• PubMed: 22437115
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)