Structure of PDB 8gf5 Chain A Binding Site BS03

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 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 chain8gf5 Chain B 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)		M337 F343 F463 M500 N501
Binding residue
(residue number reindexed from 1)		M328 F334 F454 M491 N492
Annotation score3
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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