Structure of PDB 4uiu Chain A Binding Site BS01

Receptor Information
>4uiu Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
S
Ligand information
Ligand IDTVU
InChIInChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)
InChIKeyZJDRXPZROJHILR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4
FormulaC22 H24 N2 O6 S2
NameN-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
ChEMBLCHEMBL3769688
DrugBank
ZINCZINC000231374576
PDB chain4uiu Chain A Residue 1123 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4uiu The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 I53 Y99 N100 R101 T104 Y106
Binding residue
(residue number reindexed from 1)		F23 F24 V28 I32 Y78 N79 R80 T83 Y85
Annotation score1
Binding affinityMOAD: ic50=0.00000001M
PDBbind-CN: -logKd/Ki=7.90,IC50=12.6nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4uiu, PDBe:4uiu, PDBj:4uiu
PDBsum4uiu
PubMed25856009
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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