Structure of PDB 6kg2 Chain B Binding Site BS04

Receptor Information

>6kg2 Chain B (length=290) Species: 9606 (Homo sapiens)

EAVVISGRKLAQQIKQEVRQEVEEWVASGNKRPHLSVILVGENPASHSYV
LNKTRAAAVVGINSETIMKPASISEEELLNLINKLNNDDNVDGLLVQLPL
PEHIDERRICNAVSPDKDVDGFHVINVGRMCLDQYSMLPATPWGVWEIIK
RTGIPTLGKNVVVAGRSKNVGMPIAMLLHTDGAHERPGGDATVTISHRYT
PKEQLKKHTILADIVISAAGIPNLITADMIKEGAAVIDVGINRVPKLVGD
VDFEGVRQKAGYITPVPGGVGPMTVAMLMKNTIIAAKKVL

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 6kg2 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6kg2 Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): R201 R233
• Binding residue (residue number reindexed from 1): R166 R198
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.5.1.15: methylenetetrahydrofolate dehydrogenase (NAD(+)).
  3.5.4.9: methenyltetrahydrofolate cyclohydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity

External links

• PDB: RCSB:6kg2, PDBe:6kg2, PDBj:6kg2
• PDBsum: 6kg2
• PubMed: 31638799
• UniProt: P13995|MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Gene Name=MTHFD2)