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BioLiP

Structure of PDB 5uvx Chain B Binding Site BS01

Receptor Information
>5uvx Chain B (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMST
IKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEM
RFAKM
Ligand information
Ligand ID8NM
InChIInChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3
InChIKeyJEALBKSAOZOBET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2)=O)Oc4ccccc4
CACTVS 3.385CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
OpenEye OEToolkits 2.0.6CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C
FormulaC21 H19 N3 O4 S
NameN-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide
ChEMBLCHEMBL3970220
DrugBank
ZINC
PDB chain5uvx Chain B 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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PDB5uvx BRD4 Bromodomain 2 with A-1359643
Resolution1.53 Å
Binding residue
(original residue number in PDB)		W374 P375 K378 P379 V380 D381 L385 N433 V439 M442
Binding residue
(residue number reindexed from 1)		W22 P23 K26 P27 V28 D29 L33 N81 V87 M90
Annotation score1
Binding affinityBindingDB: Ki=2.4nM,EC50=11nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uvx, PDBe:5uvx, PDBj:5uvx
PDBsum5uvx
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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