Structure of PDB 4x8e Chain A Binding Site BS01

Receptor Information
>4x8e Chain A (length=428) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHRAELARQLIDARNRTLRLVDFDDAELRRQYDPLMSPLVWDLAHIGQQE
ELWLLRGGDPRRPGLLEPAVEQLYDAFVHPRASRVHLPLLSPAQARRFCA
TVRSAVLDALDRLPEDADTFAFGMVVSHEHQHDETMLQALNLRSGEPLLG
SGTALPPGRPGVAGTSVLVPGGPFVLGVDLADEPYALDNERPAHVVDVPA
FRIGRVPVTNAEWRAFIDDGGYRQRRWWSDAGWAYRCEAGLTAPQFWNPD
GTRTRFGHVEDIPPDEPVQHVTYFEAEAYAAWAGARLPTEIEWEKACAWD
PATGRRRRYPWGDAAPTAALANLGGDALRPAPVGAYPAGASACGAEQMLG
DVWEWTSSPLRPWPGFTPMIYQRYSQPFFEGAGSGDYRVLRGGSWAVAAD
ILRPSFRNWDHPIRRQIFAGVRLAWDVD
Ligand information
Ligand IDAVJ
InChIInChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
InChIKeyGPPYTCRVKHULJH-QMMMGPOBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1cncn1)[N+](C)(C)C
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 1.7.6C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
OpenEye OEToolkits 1.7.6C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
FormulaC9 H16 N3 O2
NameN,N,N-trimethyl-histidine;
Hercynine
ChEMBL
DrugBank
ZINC
PDB chain4x8e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4x8e Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H134 Q137 H138 Y380 N414 W415
Binding residue
(residue number reindexed from 1)		H128 Q131 H132 Y374 N408 W409
Annotation score5
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:4x8e, PDBe:4x8e, PDBj:4x8e
PDBsum4x8e
PubMed25597398
UniProtG7CFI3|EGTB_MYCT3 Hercynine oxygenase (Gene Name=egtB)

[Back to BioLiP]