Structure of PDB 3m30 Chain B Binding Site BS03

Receptor Information
>3m30 Chain B (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 IDXP9
InChIInChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKeyWUTPSGIFCCYDED-PWSUYJOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
ACDLabs 12.01O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
FormulaC13 H26 N O7 P S
NameO-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
ChEMBL
DrugBank
ZINCZINC000058650838
PDB chain3m30 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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PDB3m30 Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues.
Resolution1.45 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3m30, PDBe:3m30, PDBj:3m30
PDBsum3m30
PubMed20707311
UniProtP11560|MCRB_METTM Methyl-coenzyme M reductase I subunit beta (Gene Name=mcrB)

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