Structure of PDB 5ih9 Chain A Binding Site BS01

Receptor Information
>5ih9 Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLPRIK
TEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLS
EEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCA
KSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYK
KIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNY
PVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLL
LLAKKARG
Ligand information
Ligand ID6BF
InChIInChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
InChIKeyBLFBSGVUERKSST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
FormulaC25 H32 N6 O
Name1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
ChEMBLCHEMBL3824068
DrugBank
ZINC
PDB chain5ih9 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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PDB5ih9 Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		I17 L27 A38 Y88 C89 P90 E93 L139 I149
Binding residue
(residue number reindexed from 1)		I16 L26 A37 Y83 C84 P85 E88 L134 I144
Annotation score1
Binding affinityMOAD: Kd=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Kd=0.002uM
BindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145 S152
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:5ih9, PDBe:5ih9, PDBj:5ih9
PDBsum5ih9
PubMed27187609
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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