Structure of PDB 5dh3 Chain A Binding Site BS01

Receptor Information
>5dh3 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTKQPEEVFDVLEKLGEGSYGSVFKAIHKESGQVVAIKQVPVESDLQEII
KEISIMQQCDSPYVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTL
IEDEIATILKSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVA
GQLTDTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITSIEMAEGK
PPYADIHPMRAIFMIPTNPPPTFRKPELWSDDFTDFVKKCLVKNPEQRAT
ATQLLQHPFIKNAKPVSILRDLITEAMEIKAKRHEEQQR
Ligand information
Ligand ID5BS
InChIInChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChIKeyYRDHKIFCGOZTGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13
ACDLabs 12.01c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C
OpenEye OEToolkits 1.9.2CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C
FormulaC17 H16 N6 O3 S2
Name4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
ChEMBLCHEMBL4554938
DrugBank
ZINCZINC000498035595
PDB chain5dh3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dh3 Pharmacological targeting of kinases MST1 and MST2 augments tissue repair and regeneration
Resolution2.468 Å
Binding residue
(original residue number in PDB)		L33 V41 E100 Y101 C102 G103 G105 D109 L153
Binding residue
(residue number reindexed from 1)		L15 V23 E82 Y83 C84 G85 G87 D91 L135
Annotation score1
Binding affinityMOAD: ic50=38.1nM
PDBbind-CN: -logKd/Ki=7.42,IC50=38.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 G150 N151 D164 D173 T184
Catalytic site (residue number reindexed from 1) D128 K130 G132 N133 D146 D155 T166
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dh3, PDBe:5dh3, PDBj:5dh3
PDBsum5dh3
PubMed27535619
UniProtQ13188|STK3_HUMAN Serine/threonine-protein kinase 3 (Gene Name=STK3)

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