Structure of PDB 4zfl Chain I Binding Site BS01

Receptor Information
>4zfl Chain I (length=229) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARHVAWLGAPRSLADLVLDPPQGLLVQSYAPRRQKHGLMNADGWGAGFFD
DDGVARRWRSDKPLWGDASFASVAPALRSRCVVAAVRSATIGMPIEPSAS
APFSDGQWLLSHNGLVDRGVLPLTGAAESTVDSAILAALIFSRGLDALGA
TIAEVGELDPNARLNILAANGSRLLATTWGDTLSVLRRPDGVVLASEPYD
DDPGWSDIPDRHLVDVRDAHVVVTPLLEH
Ligand information
Ligand ID4NK
InChIInChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1
InChIKeySJHLSLUUWIBQNS-HBCRSHFUSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C(=O)O
OpenEye OEToolkits 1.9.2C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)[NH3+])C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O
FormulaC17 H29 N5 O8 S
Name(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain4zfl Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zfl Structure of the Ergothioneine-Biosynthesis Amidohydrolase EgtC.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y30 W66
Binding residue
(residue number reindexed from 1)		Y29 W65
Annotation score4
Enzymatic activity
Enzyme Commision number 3.5.1.118: gamma-glutamyl hercynylcysteine S-oxide hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Biological Process
GO:0006541 glutamine metabolic process
GO:0052699 ergothioneine biosynthetic process
GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zfl, PDBe:4zfl, PDBj:4zfl
PDBsum4zfl
PubMed26079795
UniProtA0R5M9|EGTC_MYCS2 Gamma-glutamyl-hercynylcysteine sulfoxide hydrolase (Gene Name=egtC)

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