Structure of PDB 5a8r Chain J Binding Site BS01

Receptor Information
>5a8r Chain J (length=548) Species: 145263 (Methanothermobacter marburgensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLFLKALKKKFEGEDPDEKYTNFYCFGGWEQSARKKEFTEYAKKAAEKR
GGIPFYNPDIGVPLGQRKLMAYRVSGTDAYVEGDDLHFVNNAAIQQMVDD
IKRTVIVGMDTAHAVLEKRLGVEVTPETINEYMEAINHALPGGAVVQEHM
VEVHPGLVEDCYAKIFTGDDNLADELDKRILIDINKEFPEEQAEQLKSYI
GNRTYQVNRVPTIVVRTCDGGTVSRWSAMQIGMSFISAYKLCAGEAAIAD
FSYAAKHADVIEMGTIMPARRARGPNEPGGVAFGTFADIVQTSRVSDDPA
NVSLEVIAGAAALYDQVWLGSYMSGGVGFTQYATAAYTDDILDDFVYYGM
EYVDDKYGICGTKPTMDVVRDISTEVTLYSLEQYEEYPTLLEDHFGGSQR
AAVAAAAAGCSTAFATGNSNAGINGWYLSQILHKEAHSRLGFYGYDLQDQ
CGASNSLSIRSDEGLIHELRGPNYPNYAMNVGHQPEYAGIAQAPHAARGD
AFCTNPLIKVAFADKDLAFDFTSPRKSIAAGALREFMPEGERDLIIPA
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 chain5a8r Chain G Residue 602 [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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PDB5a8r Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R228 K259 H260
Binding residue
(residue number reindexed from 1)		R225 K256 H257
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q150 Y335 G447 N483
Catalytic site (residue number reindexed from 1) Q147 Y332 G444 N480
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:5a8r, PDBe:5a8r, PDBj:5a8r
PDBsum5a8r
PubMed27467699
UniProtP58815|MCRX_METTM Methyl-coenzyme M reductase II subunit alpha (Gene Name=mrtA)

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