Structure of PDB 7lel Chain C Binding Site BS01

Receptor Information
>7lel Chain C (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STVKVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVK
NPMDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMARM
LQDVFETHFSKIPI
Ligand information
Ligand IDBMF
InChIInChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKeyUYBRROMMFMPJAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
ACDLabs 12.01c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
OpenEye OEToolkits 1.7.6CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
FormulaC17 H20 N6 O4 S
NameBromosporine;
ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
ChEMBLCHEMBL3133807
DrugBank
ZINCZINC000095616589
PDB chain7lel Chain C Residue 401 [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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PDB7lel Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		W293 F295 V299 L304 N352
Binding residue
(residue number reindexed from 1)		W29 F31 V35 L40 N88
Annotation score1
Binding affinityBindingDB: Kd=172nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7lel, PDBe:7lel, PDBj:7lel
PDBsum7lel
PubMed34710325
UniProtQ58F21|BRDT_HUMAN Bromodomain testis-specific protein (Gene Name=BRDT)

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