Structure of PDB 3sqg Chain D Binding Site BS01

Receptor Information
>3sqg Chain D (length=578) Species: 115547 (uncultured archaeon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYNDIQHNFLKAMSDKFAEKPESTATEFYTYGGIAQKGGMRKREFIAEAS
KIVDSRVNSTPAYNPDAGMPQGQRYLMPYMMNHTDIMVNADDLHWINNAA
MQQAWDDMKRGIVLGLDDAHGLLEARLGKEVTPDTISNYMEVLNHALPGG
AVIQEHMVETKPMLVNDSYAKIFSGDDDLVDSVDRRFILDINKEFAAGYD
KPGEQADQLKDAIGKKIWQILWMPTVVARQTDGGTMFRWVGMQVGMTMIN
AYKLCAGESVTGEFAYYAKHAAVVQLSNYMPVKRARSHNEPGGMPLGINA
DSTRSPALFPNDPIRAELESIAVAAMVYDQLWFGTYMSGGVGFTQYASAT
YTDNILEDFCYKGCEIGLDYAGGKMASIKGDKLNMDILEEIIRAENDYAL
TQYEAYPTVAESHFGGSVRACCAAAGCGSAVACATGLAQPALSAWSLSML
GHYERVGRLGFFGYDLQDQCTACGSYSYQSDEGMPFEMRGVNYPNYAMNV
GHQSAYAGLVAGAHSANHDAWVLSPLWKVAFSDRDLPFDRGYVTREYGLG
ANREYTKVAGERDLIIAGHYGREPGAKL
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 chain3sqg Chain A Residue 1002 [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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PDB3sqg Structure of a methyl-coenzyme M reductase from Black Sea mats that oxidize methane anaerobically.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R239 K270 H271
Binding residue
(residue number reindexed from 1)		R238 K269 H270
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q155 Y347 G464 N500
Catalytic site (residue number reindexed from 1) Q154 Y346 G463 N499
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:3sqg, PDBe:3sqg, PDBj:3sqg
PDBsum3sqg
PubMed22121022
UniProtD1JBK4

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