Structure of PDB 5ihc Chain A Binding Site BS01

Receptor Information
>5ihc Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNTLGSDLPRI
KTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRL
SEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGSL
AYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIM
RGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVE
WQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLA
KKARG
Ligand information
Ligand ID6BB
InChIInChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2
InChIKeyGZSRUYQFWHDLJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F
CACTVS 3.385Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
ACDLabs 12.01c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4
FormulaC20 H21 F N4 O
Name4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
ChEMBLCHEMBL3822876
DrugBank
ZINCZINC000584904708
PDB chain5ihc 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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PDB5ihc Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
Resolution2.14 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 L23 A34 Y84 C85 P86 E89 L135 I145
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=0.013uM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 S149
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:5ihc, PDBe:5ihc, PDBj:5ihc
PDBsum5ihc
PubMed27187609
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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