Structure of PDB 4cqg Chain A Binding Site BS01

Receptor Information
>4cqg Chain A (length=313) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYDELLKYYELYETIGTGGFAKVKLACHVLTGEMVAIKIMDKNALGSDL
PRVKTEIDALKSLRHQHICQLYHVLETKNKIFMVLEYCPGGELFDYIISQ
DRLSEEETRVVFRQILSAVAYVHSQGYAHRDLKPENLLFDENHKLKLIDF
GLCAKCGSLAYAAPELIQGSEADVWSMGILLYVLMCGFLPFDDDNVMALY
KKIMRGKYEVPKWLSPSSILLLQQMLQVDPKKRISMRNLLNHPWVMQDYS
CPVEWQSKTPLTHLDEDCVTELSVHHRSSRQTMEDLISSWQYDHLTATYL
LLLAKKARLEHHH
Ligand information
Ligand IDOT5
InChIInChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-
InChIKeyDKZYXHCYPUVGAF-JCNLHEQBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl
CACTVS 3.385CN(C)C[CH]1CC[CH](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
CACTVS 3.385CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
ACDLabs 12.01Clc4cc(c1nc2c(c(cnc2cc1)C(=O)C)NC3CCC(CN(C)C)CC3)cc(Cl)c4O
FormulaC25 H28 Cl2 N4 O2
Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone;
OTSSP167
ChEMBLCHEMBL3688339
DrugBank
ZINC
PDB chain4cqg Chain A Residue 1332 [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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PDB4cqg The crystal structure of MPK38 in complex with OTSSP167, an orally administrative MELK selective inhibitor.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		I17 G18 V25 A38 K40 L86 E87 Y88 C89 E93 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I16 G17 V24 A37 K39 L85 E86 Y87 C88 E92 L138 I148 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.39,IC50=0.41nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 S158
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4cqg, PDBe:4cqg, PDBj:4cqg
PDBsum4cqg
PubMed24657156
UniProtQ61846|MELK_MOUSE Maternal embryonic leucine zipper kinase (Gene Name=Melk)

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