Structure of PDB 4qmq Chain A Binding Site BS01

Receptor Information
>4qmq Chain A (length=290) 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
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
Ligand information
Ligand ID34U
InChIInChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3
InChIKeyDEEOXSOLTLIWMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
CACTVS 3.385COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N
FormulaC24 H27 N5 O2
Name1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
ChEMBLCHEMBL4303508
DrugBank
ZINCZINC000006717217
PDB chain4qmq 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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PDB4qmq Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.769 Å
Binding residue
(original residue number in PDB)		I30 A51 M99 E100 Y101 L102 D109 A148 L151 D162
Binding residue
(residue number reindexed from 1)		I22 A43 M91 E92 Y93 L94 D101 A140 L143 D154
Annotation score1
Binding affinityMOAD: ic50=0.26uM
PDBbind-CN: -logKd/Ki=6.59,IC50=0.26uM
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:4qmq, PDBe:4qmq, PDBj:4qmq
PDBsum4qmq
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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