Structure of PDB 3m2v Chain E Binding Site BS04

Receptor Information
>3m2v Chain E (length=442) Species: 79929 (Methanothermobacter marburgensis str. Marburg) [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 IDXP8
InChIInChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1
InChIKeyWKMFNKCCBNAWBN-KOLCDFICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCS)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)CCCCCCCS)C(OP(=O)(O)O)C
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O
FormulaC12 H24 N O7 P S
NameO-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
ChEMBL
DrugBank
ZINCZINC000058649916
PDB chain3m2v Chain D Residue 553 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m2v Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F362 Y367 G369 H379
Binding residue
(residue number reindexed from 1)		F361 Y366 G368 H378
Annotation score3
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3m2v, PDBe:3m2v, PDBj:3m2v
PDBsum3m2v
PubMed20707311
UniProtP11560|MCRB_METTM Methyl-coenzyme M reductase I subunit beta (Gene Name=mcrB)

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