Structure of PDB 5uvv Chain B Binding Site BS01

Receptor Information
>5uvv Chain B (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 ID8NS
InChIInChI=1S/C21H23N3O3S/c1-3-28(26,27)15-6-7-18-16(8-15)17-12-23(2)21(25)20-19(17)14(9-22-20)11-24(18)10-13-4-5-13/h6-9,12-13,22H,3-5,10-11H2,1-2H3
InChIKeyRZNRQDHAAUZMFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
ACDLabs 12.01n4c5c3C(c1c(ccc(c1)S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C
FormulaC21 H23 N3 O3 S
Name7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
ChEMBL
DrugBank
ZINC
PDB chain5uvv 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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PDB5uvv BRD4 Bromodomain 2 with A-1457066
Resolution1.99 Å
Binding residue
(original residue number in PDB)		W374 K378 V380 L385 N433
Binding residue
(residue number reindexed from 1)		W26 K30 V32 L37 N85
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uvv, PDBe:5uvv, PDBj:5uvv
PDBsum5uvv
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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