Structure of PDB 5ih8 Chain A Binding Site BS01

Receptor Information
>5ih8 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNTDLPRIKTE
IEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEE
ETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKS
LAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKI
MRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPV
EWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLL
AKKARG
Ligand information
Ligand ID6BJ
InChIInChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27)
InChIKeyUKGSBPKSNSXMDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4
CACTVS 3.385O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4
ACDLabs 12.01c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4
FormulaC21 H17 N5 O
NameN-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
ChEMBLCHEMBL3823306
DrugBank
ZINCZINC000001502431
PDB chain5ih8 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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PDB5ih8 Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E15 I17 L27 A38 E87 Y88 C89 P90 L139 I149
Binding residue
(residue number reindexed from 1)		E14 I16 L23 A34 E80 Y81 C82 P83 L132 I142
Annotation score1
Binding affinityMOAD: ic50=0.18uM
PDBbind-CN: -logKd/Ki=6.74,IC50=0.18uM
BindingDB: IC50=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D125 K127 E129 N130 D143 S150
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:5ih8, PDBe:5ih8, PDBj:5ih8
PDBsum5ih8
PubMed27187609
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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