Structure of PDB 2zmd Chain A Binding Site BS01

Receptor Information
>2zmd Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMDSQVGAVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQT
Ligand information
Ligand ID537
InChIInChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKeyACPOUJIDANTYHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1c2ccccc2c3n[nH]c4cccc1c34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
ACDLabs 10.04O=C4c1cccc2c1c(nn2)c3ccccc34
FormulaC14 H8 N2 O
Name2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
ChEMBLCHEMBL7064
DrugBankDB01782
ZINCZINC000096298875
PDB chain2zmd Chain A Residue 900 [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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PDB2zmd Crystal structure of the catalytic domain of the mitotic checkpoint kinase Mps1 in complex with SP600125.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		I531 A551 I586 M602 E603 G605 L654
Binding residue
(residue number reindexed from 1)		I16 A36 I71 M87 E88 G90 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.01,Kd=0.098uM
BindingDB: IC50=98nM
Enzymatic activity
Catalytic site (original residue number in PDB) N556 L565 D647 K649 N652 D664 A686
Catalytic site (residue number reindexed from 1) N41 L50 D132 K134 N137 D149 A162
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:2zmd, PDBe:2zmd, PDBj:2zmd
PDBsum2zmd
PubMed18480048
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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