Structure of PDB 5n1q Chain B Binding Site BS02

Receptor Information
>5n1q Chain B (length=442) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKYEDKISLYDAKGNLVEDGVPLEAISPLYNPTIKAMVKNIKRTVAVNLA
GIENSLKTGAIGGKGCKVPGRTLDLPIVENAEAIMDEVEKILRITPDDDT
QLRAINDGKQLVVQVPSKRLEVAAEYSVSMLNTAMALKEAIIKTFDVDLF
DGSTIHAAIVGRYPQVMDYMGGNIASLLGAPSNMEGLGYALRNIMVNHYV
ATTKKNLMNAVAFASIMEQTAMFEMGDAIGSFERMHLLGLAYQGLNSDNL
VIDLVKANSKGTVGTVVASVVERALEDKVIVEDKSLESGFTMYKPADVAK
WNAYAAAGLVAAVIVNCGAARAAQNVASTILYYNDILEYETGLPGTDFGR
AEGTAVGFSFFSHSIYGGGGPGIFTGNHVVTRHSKGFAIPPVCAAMCADA
GTQMFSPEKTSALVGAVYSAIDEFREPLKYVIEGALEVKDKI
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 chain5n1q Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n1q Phylogenetic and Structural Comparisons of the Three Types of Methyl Coenzyme M Reductase from Methanococcales and Methanobacteriales.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F361 Y367
Binding residue
(residue number reindexed from 1)		F360 Y366
Annotation score2
Enzymatic activity
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:5n1q, PDBe:5n1q, PDBj:5n1q
PDBsum5n1q
PubMed28559298
UniProtA0A247D6X4

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