Structure of PDB 5khw Chain A Binding Site BS02

Receptor Information

>5khw Chain A (length=278) Species: 9606 (Homo sapiens)

PTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKHIADL
KKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKNKI
NLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLT
KAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELL
TYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVY
QLMRKCWEFQPSNRTSFQNLIEGFEALL

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: 5khw Chain A Residue 1202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5khw Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
• Resolution: 2.47 Å
• Binding residue (original residue number in PDB): N1008 D1021
• Binding residue (residue number reindexed from 1): N133 D146
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D1003 A1005 R1007 N1008 D1021 D1040
• Catalytic site (residue number reindexed from 1): D128 A130 R132 N133 D146 D165
• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004713 protein tyrosine kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:5khw, PDBe:5khw, PDBj:5khw
• PDBsum: 5khw
• PubMed: 27827355
• UniProt: P23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)