Structure of PDB 5uvy Chain A Binding Site BS01

Receptor Information
>5uvy Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAKM
Ligand information
Ligand ID8NJ
InChIInChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-19(16)20(22)23)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13,21H,1H3
InChIKeyNUAFIMXCNWRSMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C=C(c2cc[nH]c2C1=O)c3ccccc3Oc4ccccc4
ACDLabs 12.01c1cccc(c1)Oc2ccccc2C=4c3ccnc3C(N(C=4)C)=O
CACTVS 3.385CN1C=C(c2ccccc2Oc3ccccc3)c4cc[nH]c4C1=O
FormulaC20 H16 N2 O2
Name6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
ChEMBLCHEMBL3980983
DrugBank
ZINCZINC000146384606
PDB chain5uvy Chain A Residue 501 [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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PDB5uvy BRD4 Bromodomain 2 with A-1349391
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W374 P375 F376 N433 E438
Binding residue
(residue number reindexed from 1)		W26 P27 F28 N85 E90
Annotation score1
Binding affinityBindingDB: Ki=48nM,EC50=480nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uvy, PDBe:5uvy, PDBj:5uvy
PDBsum5uvy
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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