Structure of PDB 7cht Chain A Binding Site BS02

Receptor Information

>7cht Chain A (length=261) Species: 9606 (Homo sapiens)

NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTTSVTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTP
FQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIP
ELLAHPYVQIQ

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 7cht Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cht X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): T675 S677
• Binding residue (residue number reindexed from 1): T161 S163
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D647 K649 N652 D664 T686
• Catalytic site (residue number reindexed from 1): D133 K135 N138 D150 T165
• 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

External links

• PDB: RCSB:7cht, PDBe:7cht, PDBj:7cht
• PDBsum: 7cht
• PubMed: 33942608
• UniProt: P33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)