Structure of PDB 4x8d Chain B Binding Site BS02

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 IDAVI
InChIInChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKeyIMOBSLOLPCWZKQ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O
ACDLabs 12.01O=C(O)C(N(C)C)Cc1ncnc1
OpenEye OEToolkits 1.9.2CN(C)C(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O
FormulaC8 H13 N3 O2
NameN,N-dimethyl-L-histidine
ChEMBL
DrugBank
ZINCZINC000005887755
PDB chain4x8d Chain B Residue 502 [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]
PDB4x8d Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H134 Q137 H138 Y380 W415
Binding residue
(residue number reindexed from 1)		H127 Q130 H131 Y373 W408
Annotation score2
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)

[Back to BioLiP]