Structure of PDB 8gf5 Chain A Binding Site BS01

Receptor Information
>8gf5 Chain A (length=560) Species: 188937 (Methanosarcina acetivorans C2A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADIFAKFKKSMEVKFTQEYGSNKQAGGDITGKTEKFLRLGPEQDARKQE
MIKAGKEIAEKRGIAFYNPMMHMGAPLGQRAITPYTISGTDIVAEPDDLH
YVNNAAMQQMWDDIRRTCIVGLDMAHETLEKRLGKEVTPETINHYLETLN
HAMPGAETHPALVDDCYVKIFTGDDELADEIDKQYVINVNKMFSEEQAAQ
IKASIGKTTWQAIHIPTIVSRTTDGAQTSRWAAMQIGMSFISAYAMCAGE
AAVADLSFAAKHAALVSMGEMLPARRARGPNEPGGLSFGHLSDIVQTSRV
SKDPAKIALEVVGAGCMLYDQIWLGSYMSGGVGFTQYATAAYTDDILDNN
TYYDVDYINDKYNGAANLGTDNKVKATLDVVKDIATESTLYGIETYEKFP
TALEDHFGGSQRATVLAAASGVACALATGNANAGLSGWYLSMYVHKEAWG
RLGFFGFDLQDQCGATNVLSYQGDEGLPDELRGPNYPNYAMNVGHQGGYA
GIAQAAHSGRGDAFTVNPLLKVCFADELMPFNFAEPRREFGRGAIREFMP
AGERSLVIPA
Ligand information
Ligand IDCOM
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[S](=O)(=O)CCS
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)S
ACDLabs 10.04O=S(=O)(O)CCS
FormulaC2 H6 O3 S2
Name1-THIOETHANESULFONIC ACID
ChEMBLCHEMBL1098319
DrugBankDB09110
ZINCZINC000003831040
PDB chain8gf5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gf5 McrD binds asymmetrically to methyl-coenzyme M reductase improving active-site accessibility during assembly.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y346 F463 F464
Binding residue
(residue number reindexed from 1)		Y337 F454 F455
Annotation score2
Enzymatic activity
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:8gf5, PDBe:8gf5, PDBj:8gf5
PDBsum8gf5
PubMed37307484
UniProtQ8THH1|MCRA_METAC Methyl-coenzyme M reductase subunit alpha (Gene Name=mcrA)

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