Structure of PDB 7lel Chain B Binding Site BS01

Receptor Information
>7lel Chain B (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 B 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 P294 F295 N297 V299 D300 L304 L306 N352 H356 V358
Binding residue
(residue number reindexed from 1)		W29 P30 F31 N33 V35 D36 L40 L42 N88 H92 V94
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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