Structure of PDB 6j61 Chain D Binding Site BS06

Receptor Information

>6j61 Chain D (length=242) Species: 300852 (Thermus thermophilus HB8)

LTIPVLDKGFVRLVDQMGDDRAIVQAARVSYGEGTKTVREDAALIDYLMR
HRHTSPFEMVVFKFHVKAPIFVARQWFRHRTASVNEISGRYSILKEEFYE
PEAFRKQLLRKVQQEAYGAYRALLEKGVAREMARMVLPLNLYTEFYWKQD
LHNLFHFLKLRLAPEAQWEIRQYARAIAEIVKERVPLAWAAFEEHLLEGA
FLSRTELRALRGLLTPEVYEKALSSLGLGGSRLKEALEKVFG

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: 6j61 Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j61 Crystal structure of the flavin-dependent thymidylate synthase Thy1 from Thermus thermophilus with an extra C-terminal domain.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Q79 R82 R184
• Binding residue (residue number reindexed from 1): Q75 R78 R161
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.148: thymidylate synthase (FAD).

Gene Ontology

Molecular Function

• GO:0004799 thymidylate synthase activity
• GO:0008168 methyltransferase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0050797 thymidylate synthase (FAD) activity
• GO:0070402 NADPH binding

Biological Process

• GO:0006231 dTMP biosynthetic process
• GO:0006235 dTTP biosynthetic process
• GO:0009165 nucleotide biosynthetic process
• GO:0032259 methylation

External links

• PDB: RCSB:6j61, PDBe:6j61, PDBj:6j61
• PDBsum: 6j61
• PubMed: 31204692
• UniProt: Q5SJB8|THYX_THET8 Flavin-dependent thymidylate synthase (Gene Name=thyX)