Structure of PDB 4qmw Chain A Binding Site BS01

Receptor Information
>4qmw Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAE
DEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLL
EPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLA
DFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIE
LARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSF
RPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
Ligand information
Ligand IDKS1
InChIInChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKeyNVRXTLZYXZNATH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
FormulaC17 H17 N7
Name1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1081312
DrugBankDB08052
ZINCZINC000020148984
PDB chain4qmw Chain A 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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PDB4qmw Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A51 K53 E70 T83 M99 L102 L151 A161 D162
Binding residue
(residue number reindexed from 1)		A40 K42 E59 T72 M88 L91 L140 A150 D151
Annotation score1
Binding affinityMOAD: ic50=0.086uM
PDBbind-CN: -logKd/Ki=7.07,IC50=0.086uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D133 K135 A137 N138 D151 D160 T171
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:4qmw, PDBe:4qmw, PDBj:4qmw
PDBsum4qmw
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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