Structure of PDB 3m2r Chain E Binding Site BS04

Receptor Information
>3m2r 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 IDTPZ
InChIInChI=1S/C9H18NO7PS/c1-6(17-18(14,15)16)8(9(12)13)10-7(11)4-2-3-5-19/h6,8,19H,2-5H2,1H3,(H,10,11)(H,12,13)(H2,14,15,16)/t6-,8+/m1/s1
InChIKeyPXLGZPNRHROFQI-SVRRBLITSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCS)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCS)C(O)=O
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCS)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCCCS
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCS)OP(=O)(O)O
FormulaC9 H18 N O7 P S
NameO-phosphono-N-(5-sulfanylpentanoyl)-L-threonine
ChEMBL
DrugBank
ZINCZINC000058633677
PDB chain3m2r Chain D Residue 555 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3m2r Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F361 F362 Y367 G369 H379
Binding residue
(residue number reindexed from 1)		F360 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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3m2r, PDBe:3m2r, PDBj:3m2r
PDBsum3m2r
PubMed20707311
UniProtP11560|MCRB_METTM Methyl-coenzyme M reductase I subunit beta (Gene Name=mcrB)

[Back to BioLiP]