Structure of PDB 4zfk Chain A Binding Site BS01

Receptor Information
>4zfk Chain A (length=227) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CRHVAWLGAPRSLADLVLDPPQGLLVQSYAPRRQKHGLMNADGWGAGFFD
DDGVARRWRSDKPLWGDASFASVAPALRSRCVVAAVRSATIGMPIEPSAS
APFSDGQWLLSHNGLVDRGVLPLTGAAESTVDSAILAALIFSRGLDALGA
TIAEVGELDPNARLNILAANGSRLLATTWGDTLSVLRRPDGVVLASEPYD
DDPGWSDIPDRHLVDVRDAHVVVTPLL
Ligand information
Ligand IDGLN
InChIInChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
InChIKeyZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CC(=O)N)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(N)CCC(N)C(=O)O
CACTVS 3.341N[CH](CCC(N)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(N)=O)C(O)=O
FormulaC5 H10 N2 O3
NameGLUTAMINE
ChEMBLCHEMBL930
DrugBankDB00130
ZINCZINC000001532526
PDB chain4zfk Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zfk Structure of the Ergothioneine-Biosynthesis Amidohydrolase EgtC.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		C2 R88 S89 T91 N114 G115 V132 D133
Binding residue
(residue number reindexed from 1)		C1 R87 S88 T90 N113 G114 V131 D132
Annotation score2
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:4zfk, PDBe:4zfk, PDBj:4zfk
PDBsum4zfk
PubMed26079795
UniProtA0R5M9|EGTC_MYCS2 Gamma-glutamyl-hercynylcysteine sulfoxide hydrolase (Gene Name=egtC)

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