Structure of PDB 4zeg Chain A Binding Site BS01

Receptor Information
>4zeg Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDTVNYMPPEAIKDMSSKISPKSDVWSLGCILYYMTYGKTPFQ
QIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPEL
LAHPYVQIQT
Ligand information
Ligand ID052
InChIInChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
InChIKeyAKGWVDBXMHMMSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6
CACTVS 3.385Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
ACDLabs 12.01c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
FormulaC29 H32 N6 O3
NameN-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
ChEMBLCHEMBL4570284
DrugBank
ZINCZINC000221954663
PDB chain4zeg Chain A Residue 809 [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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PDB4zeg Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		I531 K553 E571 M602 C604 G605 N606 A651 L654 I663 D664 M671 P673
Binding residue
(residue number reindexed from 1)		I16 K38 E56 M87 C89 G90 N91 A136 L139 I148 D149 M156 P158
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 D159 T160
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:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4zeg, PDBe:4zeg, PDBj:4zeg
PDBsum4zeg
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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