Structure of PDB 4qmm Chain A Binding Site BS01

Receptor Information
>4qmm 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]
GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLE
EAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSAL
DLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEV
KLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGIT
AIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKE
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAE
Ligand information
Ligand ID35R
InChIInChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
ACDLabs 12.01O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
FormulaC19 H23 N7 O2
Name1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
ChEMBLCHEMBL495727
DrugBankDB05169
ZINCZINC000038995988
PDB chain4qmm 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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PDB4qmm Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.852 Å
Binding residue
(original residue number in PDB)		I30 G31 K32 A51 L102 G105 L151
Binding residue
(residue number reindexed from 1)		I22 G23 K24 A43 L94 G97 L143
Annotation score1
Binding affinityMOAD: ic50=0.46uM
PDBbind-CN: -logKd/Ki=6.34,IC50=0.46uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 D163 T174
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:4qmm, PDBe:4qmm, PDBj:4qmm
PDBsum4qmm
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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