Structure of PDB 5n2a Chain B Binding Site BS02

Receptor Information
>5n2a Chain B (length=443) Species: 647171 (Methanotorris formicicus Mc-S-70) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKYEDKICLYNAKGELVEENVPLEAISPLYNPTIQKLVKDIKRTVAVNLA
GIENALKTGAVGGKACVIPGRTLDLPIVENAETIMEYVDKLLRISPDDDT
SVKLINDGKQMAVQLPSKRLEVAAEYSISMLNTAMALKEAIIKTFDVDMF
DAPMVHAAILGRYPQVPDYMGANIASLLGAPTNLEGLGYALRNIMVNHYV
ATTKKNIMNAVAFASIMEQTAMFEMGDAIGSFERLHLLGLAYQGLNADNL
VIDLVKANGKNGTVGTVVASIVERALEDGVITEDKKMPSGFVLYKPVDVA
KWNAYAAAGLVAAVIVNCGAARAAQNVASTILYYNDIIEYETGLPGVDFG
RAEGTAVGFSFFSHSIYGGGGPGIFNGNHIVTRHSKGFAIPPVCAAMCVD
AGTQMFSPEKTSALVGAVFSAIDEFREPLKYVIDGALAVKDKI
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 chain5n2a Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n2a Phylogenetic and Structural Comparisons of the Three Types of Methyl Coenzyme M Reductase from Methanococcales and Methanobacteriales.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F363 Y368 H380 I381
Binding residue
(residue number reindexed from 1)		F362 Y367 H379 I380
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y368
Catalytic site (residue number reindexed from 1) Y367
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5n2a, PDBe:5n2a, PDBj:5n2a
PDBsum5n2a
PubMed28559298
UniProtH1KXL9

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