Structure of PDB 3cin Chain A Binding Site BS01

Receptor Information

>3cin Chain A (length=382) Species: 243274 (Thermotoga maritima MSB8)

HMVKVLILGQGYVASTFVAGLEKLRKGEIEPYGVPLARELPIGFEDIKIV
GSYDVDRAKIGKKLSEVVKQYWNDVDSLTSDPEIRKGVHLGSVRNLPIEA
EGLEDSMTLKEAVDTLVKEWTELDPDVIVNTCTTEAFVPFGNKEDLLKAI
ENNDKERLTATQVYAYAAALYANKRGGAAFVNVIPTFIANDPAFVELAKE
NNLVVFGDDGATGATPFTADVLSHLAQRNRYVKDVAQFNIGGNMDFLALT
DDGKNKSKEFTKSSIVKDILGYDAPHYIKPTGYLEPLGDKKFIAIHIEYV
SFNGATDELMINGRINDSPALGGLLVDLVRLGKIALDRKEFGTVYPVNAF
YMKNPGPAEEKNIPRIIAYEKMRIWAGLKPKW

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: 3cin Chain A Residue 386

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3cin Crystal structure of MYO-inositol-1-phosphate synthase-related protein (TM1419) from Thermotoga maritima at 1.70 A resolution
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): N189 P354 P356 E359
• Binding residue (residue number reindexed from 1): N190 P355 P357 E360
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K257 K289
• Catalytic site (residue number reindexed from 1): K258 K290
• Enzyme Commision number: 5.5.1.4: inositol-3-phosphate synthase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004512 inositol-3-phosphate synthase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006021 inositol biosynthetic process
• GO:0008654 phospholipid biosynthetic process

External links

• PDB: RCSB:3cin, PDBe:3cin, PDBj:3cin
• PDBsum: 3cin
• UniProt: Q9X1D6