Structure of PDB 4qna Chain A Binding Site BS01

Receptor Information
>4qna Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEI
EDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPG
PLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFG
VAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELAR
GEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPT
AKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS
Ligand information
Ligand IDX11
InChIInChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)
InChIKeyUFWLHIVKHDCSHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(nc(nc1c2c(O)cccc2)N)N
OpenEye OEToolkits 1.7.0c1ccc(c(c1)c2nc(nc(n2)N)N)O
CACTVS 3.370Nc1nc(N)nc(n1)c2ccccc2O
FormulaC9 H9 N5 O
Name2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
ChEMBLCHEMBL1595789
DrugBank
ZINCZINC000096901744
PDB chain4qna 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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PDB4qna Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.849 Å
Binding residue
(original residue number in PDB)		I30 T83 M99 E100 Y101 L102
Binding residue
(residue number reindexed from 1)		I16 T69 M85 E86 Y87 L88
Annotation score1
Binding affinityMOAD: ic50=0.023uM
PDBbind-CN: -logKd/Ki=4.64,IC50=23uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D130 K132 A134 N135 D148 D157 T168
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qna, PDBe:4qna, PDBj:4qna
PDBsum4qna
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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