Structure of PDB 6ku2 Chain E Binding Site BS01

Receptor Information
>6ku2 Chain E (length=428) Species: 1092 (Chlorobium limicola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDHTEITTDSLLALLGSEKVKIIDVRSADAYNGWRMRGEVRGGHIKGAK
SLPAKWLTDPEWLNIVRFKQIRPEDAIVLYGYTPEECEQTATRFKENGYN
NVSVFHRFHPDWTGNDAFPMDRLEQYNRLVPAEWVNGLISGEEIPEYDND
TFIVCHAHYRNRDAYLSGHIPGATDMDTLALESPETWNRRTPEELKKALE
EHGITASTTVVLYGKFMHPDNADEFPGSAAGHIGAIRLAFIMMYAGVEDV
RVLNGGYQSWTDAGFAISKDDVPKTTVPEFGAPIPSRPEFAVDIDEAKEM
LQSEDSDLVCVRSYPEYIGEVSGANYIKKKGRIPGAIFAECGSDAYHMEN
YRNHDHTTREYHEIEDIWAKSGIIPKKHLAFYCGTGWRGSEAWFNALLMG
WPRVSVYDGGWFEWSNDPENPYETGVPK
Ligand information
Ligand IDDV6
InChIInChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1
InChIKeyXGMLHKDWXWTLLL-CBAPKCEASA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(N1)SS)C(=O)O
FormulaC9 H18 N3 O2 S2
Name[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6ku2 Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ku2 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
Resolution2.34 Å
Binding residue
(original residue number in PDB)		Y188 E211 W216 Y355 A374 Y375 C412 G413 T414 W416 R417
Binding residue
(residue number reindexed from 1)		Y159 E182 W187 Y326 A345 Y346 C383 G384 T385 W387 R388
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) E316 C383 G384 T385 G386 W387 R388 G410
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:6ku2, PDBe:6ku2, PDBj:6ku2
PDBsum6ku2
PubMed
UniProtB3ECE3

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