Structure of PDB 5a8w Chain D Binding Site BS01

Receptor Information
>5a8w Chain D (length=549) Species: 145261 (Methanothermobacter wolfeii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKLFLKALKKKFEGEDPEEKSTNFYCFGGWEQSERKREFTEYAKKAAEK
RGGIPFYNPDIGVPLGQRKLMAYRVSGTDAYVEGDDLHFVNNAAIQQMVD
DIKRTVIVGMDTAHAVLEKRLGVEVTPETINEYMEVINHALPGGAVVQEH
MVEVHPGIVEDCYAKVFTGDDNLADELDKRILIDINKEFPEEQAEQLKSY
IGNRTYQVNRVPTIVVRACDGGTVSRWSAMQIGMSFISAYKLCAGEAAIA
DFSFAAKHADVIEMGTIMPARRARGPNEPGGVAFGTFADIVQASRVSDDP
ANVSLEVIAGAAALYDQVWLGSYMSGGVGFTQYATAAYTDDILDDFLYYG
MEYVEDKFGICGSEPTMDVVRDISTEVTLYSLEQYEEYPTLLEDHFGGSQ
RAAVAAAAAGCSTAFATGNSNAGVNGWYLSQILHKEAHSRLGFYGYDLQD
QCGASNSLSIRSDEGLIHELRGPNYPNYAMNVGHQPEYAGIAQAPHAARG
DAFCTNPLIKVAFADKDLSFDFTSPRKSIAKGALREFIPEGERDLIIPA
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 chain5a8w Chain A Residue 1554 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5a8w Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R229 K260 H261
Binding residue
(residue number reindexed from 1)		R226 K257 H258
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q151 Y336 G448
Catalytic site (residue number reindexed from 1) Q148 Y333 G445
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
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:5a8w, PDBe:5a8w, PDBj:5a8w
PDBsum5a8w
PubMed27467699
UniProtH7CHY2

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