Structure of PDB 1e6v Chain D Binding Site BS05

Receptor Information
>1e6v Chain D (length=545) Species: 2320 (Methanopyrus kandleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFMKALKEKFEESPEEKYTKFYIFGGWKQSERKKEFKEWADKIVEERGVP
HYNPDIGVPLGQRKLMSYQVSGTDVFVEGDDLTFVNNAAMQQMWDDIRRT
VIVGMDTAHRVLERRLGKEVTPETINEYMETLNHALPGGAVVQEHMVEIH
PGLTWDCYAKIITGDLELADEIDDKFLIDIEKLFPEEQAEQLIKAIGNRT
YQVCRMPTIVGHVCDGATMYRWAAMQIAMSFICAYKIAAGEAAVSDFAFA
SKHAEVINMGEMLPARRARGENEPGGVPFGVLADCVQTMRKYPDDPAKVA
LEVIAAGAMLYDQIWLGSYMSGGVGFTQYATAVYPDNILDDYVYYGLEYV
EDKYGIAEAEPSMDVVKDVATEVTLYGLEQYERYPAAMETHFGGSQRAAV
CAAAAGCSTAFATGHAQAGLNGWYLSQILHKEGQGRLGFYGYALQDQCGA
ANSLSVRSDEGLPLELRGPNYPNYAMNVGHLGEYAGIVQAAHAARGDAFC
VHPVIKVAFADENLVFDFTEPRKEFAKGALREFEPAGERDLIVPA
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 chain1e6v Chain D Residue 1554 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e6v Comparison of Three Methyl-Coenzyme M Reductases from Phylogenetically Distant Organisms: Unusual Amino Acid Modification, Conservation and Adaptation
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R273 M327 F333 F446 M483 N484
Binding residue
(residue number reindexed from 1)		R266 M320 F326 F439 M476 N477
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q150 Y336 G448 N484
Catalytic site (residue number reindexed from 1) Q143 Y329 G441 N477
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
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:1e6v, PDBe:1e6v, PDBj:1e6v
PDBsum1e6v
PubMed11023796
UniProtQ49605|MCRA_METKA Methyl-coenzyme M reductase I subunit alpha (Gene Name=mcrA)

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