Structure of PDB 3hmp Chain A Binding Site BS01

Receptor Information
>3hmp Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMSQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQ
Ligand information
Ligand IDCX4
InChIInChI=1S/C12H12ClN3/c13-9-3-4-10-11(5-9)15-7-16-12(10)14-6-8-1-2-8/h3-5,7-8H,1-2,6H2,(H,14,15,16)
InChIKeyZXFUVGWLRJOTTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)ncnc2NCC3CC3
ACDLabs 10.04Clc3ccc1c(ncnc1NCC2CC2)c3
CACTVS 3.341Clc1ccc2c(NCC3CC3)ncnc2c1
FormulaC12 H12 Cl N3
Name7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
ChEMBL
DrugBank
ZINCZINC000001406332
PDB chain3hmp Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hmp Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I531 C604 N606 L654
Binding residue
(residue number reindexed from 1)		I16 C89 N91 L139
Annotation score1
Binding affinityMOAD: Kd=3.24uM
PDBbind-CN: -logKd/Ki=5.49,Kd=3.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) N556 L565 D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) N41 L50 D132 K134 N137 D149 T161
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:3hmp, PDBe:3hmp, PDBj:3hmp
PDBsum3hmp
PubMed20099905
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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