Structure of PDB 6ktv Chain A Binding Site BS03

Receptor Information

>6ktv Chain A (length=431) Species: 1092 (Chlorobium limicola)

HKNMYDHTEITTDSLLALLGSEKVKIIDVRSADAYNGWRMRGEVRGGHIK
GAKSLPAKWLTDPEWLNIVRFKQIRPEDAIVLYGYTPEECEQTATRFKEN
GYNNVSVFHRFHPDWTGNDAFPMDRLEQYNRLVPAEWVNGLISGEEIPEY
DNDTFIVCHAHYRNRDAYLSGHIPGATDMDTLALESPETWNRRTPEELKK
ALEEHGITASTTVVLYGKFMHPDNADEFPGSAAGHIGAIRLAFIMMYAGV
EDVRVLNGGYQSWTDAGFAISKDDVPKTTVPEFGAPIPSRPEFAVDIDEA
KEMLQSEDSDLVCVRSYPEYIGEVSGYNYIKKKGRIPGAIFAECGSDAYH
MENYRNHDHTTREYHEIEDIWAKSGIIPKKHLAFYCGTGWRGSEAWFNAL
LMGWPRVSVYDGGWFEWSNDPENPYETGVPK

Ligand information

• Ligand ID: PDO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(CO)CO
  ACDLabs 11.02
  CACTVS 3.352: OCCCO
• Formula: C3 H8 O2
• Name: 1,3-PROPANDIOL
• ChEMBL: CHEMBL379652
• DrugBank: DB02774
• ZINC: ZINC000001529437
• PDB chain: 6ktv Chain A Residue 528

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ktv 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: 2.2 Å
• Binding residue (original residue number in PDB): E318 H407
• Binding residue (residue number reindexed from 1): E292 H381
• 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): E319 C386 G387 T388 G389 W390 R391 G413

Gene Ontology

Molecular Function

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

External links

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