Structure of PDB 5n28 Chain D Binding Site BS01

Receptor Information
>5n28 Chain D (length=547) Species: 647171 (Methanotorris formicicus Mc-S-70) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLFLKALKEKFEEDPKEKYTKFYVFGGWRQSARKREFVEAAEKLAEKRG
GIPFYNPDIGVPLGQRKLMPYKLSGTDYIVEGDDLHFMNNAAMQQFWDDI
RRTVIVGMDTAHAVLEKRLGVEVTPETINEYMETINHALPGGAVVQEHMV
EVHPALAWDCYAKIFTGDDELADEIDKKFLIDINKLFPEEQAEQLKAAIG
KRTYQVSRVPTLVGRVCDGGTIARWSAMQIGMSFITAYKLCAGEAAIADF
SYAAKHADVIQMGTLLPARRARGPNEPGGIPFGILADVVQTTRVSDDPVE
QSLEVVASGAMLYDQIWLGSYMSGGVGFTQYATASYTDDILDDFSYYGYD
YVEKKYGICGAKPTMDVVEDIATEVTLYALECYDEFPALLEDHFGGSQRA
AVAAAASGISVCMATGNSNAGLNGWYLSQILHKEYHSRLGFYGYDLQDQC
GASNSLSIRNDESSPLELRGPNYPNYAMNVGHQGEYAGITQAAHSARKDA
FALNPLIKVAFADPSLVFDFSHPRKEFARGALREFEPAGERDPIIPA
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 chain5n28 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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PDB5n28 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)		R273 M326 F332 F445 M482 V484
Binding residue
(residue number reindexed from 1)		R269 M322 F328 F441 M478 V480
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q150 Y335 G447 N483
Catalytic site (residue number reindexed from 1) Q146 Y331 G443 N479
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
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:5n28, PDBe:5n28, PDBj:5n28
PDBsum5n28
PubMed28559298
UniProtH1KXL5

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