Structure of PDB 6ku1 Chain B Binding Site BS02

Receptor Information

>6ku1 Chain B (length=426) Species: 1092 (Chlorobium limicola)

DHTEITTDSLLALLGSEKVKIIDVRSADAYNGWRMRGEVRGGHIKGAKSL
PAKWLTDPEWLNIVRFKQIRPEDAIVLYGYTPEECEQTATRFKENGYNNV
SVFHRFHPDWTGNDAFPMDRLEQYNRLVPAEWVNGLISGEEIPEYDNDTF
IVCHAHYRNRDAYLSGHIPGATDMDTLALESPETWNRRTPEELKKALEEH
GITASTTVVLYGKFMHPDNADEFPGSAAGHIGAIRLAFIMMYAGVEDVRV
LNGGYQSWTDAGFAISKDDVPKTTVPEFGAPIPSRPEFAVDIDEAKEMLQ
SEDSDLVCVRSYPEYIGEVSGANYIKKKGRIPGAIFAECGSDAYHMENYR
NHDHTTREYHEIEDIWAKSGIIPKKHLAFYCGTGWRGSEAWFNALLMGWP
RVSVYDGGWFEWSNDPENPYETGVPK

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: 6ku1 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ku1 Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): W216 N217 T414 D437
• Binding residue (residue number reindexed from 1): W185 N186 T383 D406
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E345 C412 G413 T414 G415 W416 R417 G439
• Catalytic site (residue number reindexed from 1): E314 C381 G382 T383 G384 W385 R386 G408

Gene Ontology

Molecular Function

• GO:0004792 thiosulfate sulfurtransferase activity
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:6ku1, PDBe:6ku1, PDBj:6ku1
• PDBsum: 6ku1
• UniProt: B3ECE3