Structure of PDB 4zfl Chain J Binding Site BS02

Receptor Information
>4zfl Chain J (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 J 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)		H37 G38 L39 M40 R88 S89 A90 G115 L116 V132 D133 S134 R164
Binding residue
(residue number reindexed from 1)		H36 G37 L38 M39 R87 S88 A89 G114 L115 V131 D132 S133 R163
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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