Structure of PDB 5n1q Chain E Binding Site BS03

Receptor Information
>5n1q Chain E (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 IDTP7
InChIInChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
InChIKeyJBJSVEVEEGOEBZ-SCZZXKLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
OpenEye OEToolkits 1.7.6CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
CACTVS 3.385C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
CACTVS 3.385C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
FormulaC11 H22 N O7 P S
NameCoenzyme B;
7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000003869535
PDB chain5n1q Chain D Residue 603 [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)		Y367 G369 H379 V380
Binding residue
(residue number reindexed from 1)		Y366 G368 H378 V379
Annotation score3
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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