Structure of PDB 5uvw Chain C Binding Site BS01

Receptor Information
>5uvw Chain C (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMD
MGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKL
FLQKINELP
Ligand information
Ligand ID8NG
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
InChIKeyRDONXGFGWSSFMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
ACDLabs 12.01c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)C4=CN(C)C(c3c4ccn3)=O
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)F
FormulaC22 H19 F2 N3 O4 S
NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
ChEMBLCHEMBL3987016
DrugBank
ZINCZINC000146486516
PDB chain5uvw Chain C Residue 201 [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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PDB5uvw BRD4_Bromodomain1-A1376855
Resolution2.14 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 K91 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W25 P26 Q29 V31 D32 K35 L36 N84 I90
Annotation score1
Binding affinityBindingDB: IC50=20nM,Ki=1.5nM,Kd=<10.0nM,EC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uvw, PDBe:5uvw, PDBj:5uvw
PDBsum5uvw
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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