Structure of PDB 5uvu Chain A Binding Site BS01

Receptor Information
>5uvu Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDM
STIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVF
EMRFAKM
Ligand information
Ligand ID8O4
InChIInChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-20(19(15)17)21(23)25/h5-8,11,13,22H,3-4,9-10,12H2,1-2H3
InChIKeyAGRVPCMMHQFJTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5c3c4c(C(N(C=C4c1cc(CS(C)(=O)=O)ccc1N(CC2CC2)C3)C)=O)n5
OpenEye OEToolkits 2.0.6CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C
CACTVS 3.385CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25
FormulaC21 H23 N3 O3 S
Name7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
ChEMBLCHEMBL4212062
DrugBank
ZINC
PDB chain5uvu 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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PDB5uvu Complex structure of BRD4_BD2_A-1461028
Resolution1.66 Å
Binding residue
(original residue number in PDB)		W374 P375 V380 L385 N433
Binding residue
(residue number reindexed from 1)		W24 P25 V30 L35 N83
Annotation score1
Binding affinityBindingDB: Ki=8.4nM,IC50=4.6nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uvu, PDBe:5uvu, PDBj:5uvu
PDBsum5uvu
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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