Structure of PDB 5iha Chain A Binding Site BS01

Receptor Information
>5iha Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDELLKYYELHETIGAKVKLACHILTGEMVAIKIMDKNTLRIKTEIEA
LKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETR
VVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKSLAY
AAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRG
KYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQ
SKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKK
ARG
Ligand information
Ligand ID6BE
InChIInChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3
InChIKeySYZOJQFDCIIANZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
ACDLabs 12.01c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C
OpenEye OEToolkits 2.0.4CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C
FormulaC23 H29 N5 O
Name1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
ChEMBLCHEMBL3823918
DrugBank
ZINCZINC000584904850
PDB chain5iha 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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PDB5iha Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		I17 L27 A38 Y88 C89 P90 L139 I149
Binding residue
(residue number reindexed from 1)		I16 L22 A33 Y78 C79 P80 L129 I139
Annotation score1
Binding affinityMOAD: ic50=0.41uM
PDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
BindingDB: IC50=410nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D122 K124 E126 N127 D140 S147
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:5iha, PDBe:5iha, PDBj:5iha
PDBsum5iha
PubMed27187609
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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