Structure of PDB 6ktv Chain A Binding Site BS01

Receptor Information
>6ktv Chain A (length=431) Species: 1092 (Chlorobium limicola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKNMYDHTEITTDSLLALLGSEKVKIIDVRSADAYNGWRMRGEVRGGHIK
GAKSLPAKWLTDPEWLNIVRFKQIRPEDAIVLYGYTPEECEQTATRFKEN
GYNNVSVFHRFHPDWTGNDAFPMDRLEQYNRLVPAEWVNGLISGEEIPEY
DNDTFIVCHAHYRNRDAYLSGHIPGATDMDTLALESPETWNRRTPEELKK
ALEEHGITASTTVVLYGKFMHPDNADEFPGSAAGHIGAIRLAFIMMYAGV
EDVRVLNGGYQSWTDAGFAISKDDVPKTTVPEFGAPIPSRPEFAVDIDEA
KEMLQSEDSDLVCVRSYPEYIGEVSGYNYIKKKGRIPGAIFAECGSDAYH
MENYRNHDHTTREYHEIEDIWAKSGIIPKKHLAFYCGTGWRGSEAWFNAL
LMGWPRVSVYDGGWFEWSNDPENPYETGVPK
Ligand information
Ligand IDAVJ
InChIInChI=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
InChIKeyGPPYTCRVKHULJH-QMMMGPOBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1cncn1)[N+](C)(C)C
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 1.7.6C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
OpenEye OEToolkits 1.7.6C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
FormulaC9 H16 N3 O2
NameN,N,N-trimethyl-histidine;
Hercynine
ChEMBL
DrugBank
ZINC
PDB chain6ktv Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ktv 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
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y188 W216 Y353 Y355 A374 Y375 C412 T414 W416
Binding residue
(residue number reindexed from 1)		Y162 W190 Y327 Y329 A348 Y349 C386 T388 W390
Annotation score1
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
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6ktv, PDBe:6ktv, PDBj:6ktv
PDBsum6ktv
PubMed
UniProtB3ECE3

[Back to BioLiP]