Structure of PDB 4x8d Chain B Binding Site BS01

Receptor Information
>4x8d Chain B (length=426) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRAELARQLIDARNRTLRLVDFDDAELRRQYDPLMSPLVWDLAHIGQQEE
LWLLRGGDPRRPGLLEPAVEQLYDAFVHPRASRVHLPLLSPAQARRFCAT
VRSAVLDALDRLPEDADTFAFGMVVSHEHQHDETMLQALNLRSGEPLLGS
GTALPPGRPGVAGTSVLVPGGPFVLGVDLADEPYALDNERPAHVVDVPAF
RIGRVPVTNAEWRAFIDDGGYRQRRWWSDAGWAYRCEAGLTAPQFWNPDG
TRTRFGHVEDIPPDEPVQHVTYFEAEAYAAWAGARLPTEIEWEKACAWDP
ATGRRRRYPWGDAAPTAALANLGGDALRPAPVGAYPAGASACGAEQMLGD
VWEWTSSPLRPWPGFTPMIYQRYSQPFFEGAGSGDYRVLRGGSWAVAADI
LRPSFRNWDHPIRRQIFAGVRLAWDV
Ligand information
Ligand ID3GC
InChIInChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
InChIKeyRITKHVBHSGLULN-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS)C(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)N)CS
FormulaC8 H14 N2 O5 S
NameGAMMA-GLUTAMYLCYSTEINE
ChEMBLCHEMBL460831
DrugBankDB03408
ZINCZINC000003870040
PDB chain4x8d Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x8d Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H51 R87 R90 H138 D416 R420
Binding residue
(residue number reindexed from 1)		H44 R80 R83 H131 D409 R413
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.99.50: gamma-glutamyl hercynylcysteine S-oxide synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0044875 gamma-glutamyl hercynylcysteine sulfoxide synthase activity
GO:0046872 metal ion binding
Biological 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:4x8d, PDBe:4x8d, PDBj:4x8d
PDBsum4x8d
PubMed25597398
UniProtG7CFI3|EGTB_MYCT3 Hercynine oxygenase (Gene Name=egtB)

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