Structure of PDB 4uiz Chain A Binding Site BS01

Receptor Information
>4uiz Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDN1D
InChIInChI=1S/C22H25N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKeyBEIFGZXXCPXAAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
FormulaC22 H25 N3 O6 S2
Name7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
ChEMBLCHEMBL3769979
DrugBank
ZINCZINC000231374705
PDB chain4uiz Chain A Residue 1171 [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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PDB4uiz The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 L94 Y139 N140
Binding residue
(residue number reindexed from 1)		W40 P41 L51 L53 Y98 N99
Annotation score1
Binding affinityMOAD: ic50=0.00001995M
PDBbind-CN: -logKd/Ki=4.70,IC50=19.95uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4uiz, PDBe:4uiz, PDBj:4uiz
PDBsum4uiz
PubMed25856009
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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