Structure of PDB 5a0y Chain B Binding Site BS01

Receptor Information
>5a0y Chain B (length=442) Species: 145263 (Methanothermobacter marburgensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKFEDKVDLYDDRGNLVEEQVPLEALSPLRNPAIKSIVQGIKRTVAVNLE
GIENALKTAKVGGPACKIMGRELDLDIVGNAESIAAAAKEMIQVTEDDDT
NVELLGGGKRALVQVPSARFDVAAEYSAAPLVTATAFVQAIINEFDVSMY
DANMVKAAVLGRYPQSVEYMGANIATMLDIPQKLEGPGYALRNIMVNHVV
AATLKNTLQAAALSTILEQTAMFEMGDAVGAFERMHLLGLAYQGMNADNL
VFDLVKANGKEGTVGSVIADLVERALEDGVIKVEKELTDYKVYGTDDLAM
WNAYAAAGLMAATMVNQGAARAAQGVSSTLLYYNDLIEFETGLPSVDFGK
VEGTAVGFSFFSHSIYGGGGPGIFNGNHIVTRHSKGFAIPCVAAAMALDA
GTQMFSPEATSGLIKEVFSQVDEFREPLKYVVEAAAEIKNEI
Ligand information
Ligand IDCOM
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[S](=O)(=O)CCS
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)S
ACDLabs 10.04O=S(=O)(O)CCS
FormulaC2 H6 O3 S2
Name1-THIOETHANESULFONIC ACID
ChEMBLCHEMBL1098319
DrugBankDB09110
ZINCZINC000003831040
PDB chain5a0y Chain A Residue 555 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a0y Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		F361 Y367
Binding residue
(residue number reindexed from 1)		F360 Y366
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y367
Catalytic site (residue number reindexed from 1) Y366
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0050524 coenzyme-B sulfoethylthiotransferase activity
Biological Process
GO:0015948 methanogenesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5a0y, PDBe:5a0y, PDBj:5a0y
PDBsum5a0y
PubMed27467699
UniProtP11560|MCRB_METTM Methyl-coenzyme M reductase I subunit beta (Gene Name=mcrB)

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