Structure of PDB 4uiw Chain A Binding Site BS01

Receptor Information

>4uiw Chain A (length=101) Species: 9606 (Homo sapiens)

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
S

Ligand information

• Ligand ID: H1B
• InChI: InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
• InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F
  CACTVS 3.385: CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
  OpenEye OEToolkits 1.7.6: CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F
• Formula: C22 H22 F3 N3 O3 S2
• Name: N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
• ChEMBL: CHEMBL3769507
• ZINC: ZINC000231374665
• PDB chain: 4uiw Chain A Residue 1124

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uiw The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): F44 F45 V49 I53 Y99 N100 R101 Y106
• Binding residue (residue number reindexed from 1): F23 F24 V28 I32 Y78 N79 R80 Y85
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.00000001M
  PDBbind-CN: -logKd/Ki=7.30,IC50=50nM

External links

• PDB: RCSB:4uiw, PDBe:4uiw, PDBj:4uiw
• PDBsum: 4uiw
• PubMed: 25856009
• UniProt: Q9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)