Structure of PDB 4x8d Chain B Binding Site BS04

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4x8d Chain B Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		M354 G356 V358 E360 G398 G399
Binding residue
(residue number reindexed from 1)		M347 G349 V351 E353 G391 G392
Annotation score1
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

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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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