Structure of PDB 6ktw Chain A Binding Site BS03

Receptor Information

>6ktw Chain A (length=430) Species: 1092 (Chlorobium limicola)

HKNMYDHTEITTDSLLALLGSEKVKIIDVRSADAYNGWRMRGEVRGGHIK
GAKSLPAKWLTDPEWLNIVRFKQIRPEDAIVLYGYTPEECEQTATRFKEN
GYNNVSVFHRFHPDWTGNDAFPMDRLEQYNRLVPAEWVNGLISGEEIPEY
DNDTFIVCHAHYRNRDAYLSGHIPGATDMDTLALESPETWNRRTPEELKK
ALEEHGITASTTVVLYGKFMHPDNADEFPGSAAGHIGAIRLAFIMMYAGV
EDVRVLNGGYQSWTDAGFAISKDDVPKTTVPEFGAPIPSRPEFAVDIDEA
KEMLQSEDSDLVCVRSYPEYIGEVSGYNYIKKKGRIPGAIFAECGSDAYH
MENYRNHDHTTREYHEIEDIWAKSGIIPKKHLAFYCGTGWRGSEAWFNAL
LMGWPRVSVYDGGWFEWSNDPENPYETGVP

Ligand information

• Ligand ID: AVJ
• InChI: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
• InChIKey: GPPYTCRVKHULJH-QMMMGPOBSA-O
• SMILES:
  CACTVS 3.385: C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
  ACDLabs 12.01: O=C(O)C(Cc1cncn1)[N+](C)(C)C
  CACTVS 3.385: C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
  OpenEye OEToolkits 1.7.6: C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
  OpenEye OEToolkits 1.7.6: C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
• Formula: C9 H16 N3 O2
• Name: N,N,N-trimethyl-histidine;
  Hercynine
• PDB chain: 6ktw Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ktw 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: 1.931 Å
• Binding residue (original residue number in PDB): Y188 W216 Y353 Y355 A374 Y375 W416
• Binding residue (residue number reindexed from 1): Y162 W190 Y327 Y329 A348 Y349 W390
• 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:6ktw, PDBe:6ktw, PDBj:6ktw
• PDBsum: 6ktw
• UniProt: B3ECE3