Structure of PDB 3pot Chain D Binding Site BS02

Receptor Information
>3pot Chain D (length=548) Species: 145263 (Methanothermobacter marburgensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADKLFINALKKKFEESPEEKKTTFYTLGGWKQSERKTEFVNAGKEVAAKR
GIPQYNPDIGTPLGQRVLMPYQVSTTDTYVEGDDLHFVNNAAMQQMWDDI
RRTVIVGLNHAHAVIEKRLGKEVTPETITHYLETVNHAMPGAAVVQEHMV
ETHPALVADSYVKVFTGNDEIADEIDPAFVIDINKQFPEDQAETLKAEVG
DGIWQVVRIPTIVSRTCDGATTSRWSAMQIGMSMISAYKQAAGEAATGDF
AYAAKHAEVIHMGTYLPVRRARGENEPGGVPFGYLADICQSSRVNYEDPV
RVSLDVVATGAMLYDQIWLGSYMSGGVGFTQYATAAYTDNILDDFTYFGK
EYVEDKYGLCEAPNNMDTVLDVATEVTFYGLEQYEEYPALLEDQFGGSQR
AAVVAAAAGCSTAFATGNAQTGLSGWYLSMYLHKEQHSRLGFYGYDLQDQ
CGASNVFSIRGDEGLPLELRGPNYPNYAMNVGHQGEYAGISQAPHAARGD
AFVFNPLVKIAFADDNLVFDFTNVRGEFAKGALREFEPAGERALITPA
Ligand information
Ligand IDTXZ
InChIInChI=1S/C10H20NO7PS/c1-7(18-19(15,16)17)9(10(13)14)11-8(12)5-3-2-4-6-20/h7,9,20H,2-6H2,1H3,(H,11,12)(H,13,14)(H2,15,16,17)/t7-,9+/m1/s1
InChIKeyPRNNQVAYHYUTOD-APPZFPTMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCS)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCCCCS
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCS)OP(=O)(O)O
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCS)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCS)C(O)=O
FormulaC10 H20 N O7 P S
NameO-phosphono-N-(6-sulfanylhexanoyl)-L-threonine
ChEMBL
DrugBank
ZINCZINC000013543083
PDB chain3pot Chain A Residue 557 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pot Structural Analysis of a Ni-Methyl Species in Methyl-Coenzyme M Reductase from Methanothermobacter marburgensis.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R225 K256 H257
Binding residue
(residue number reindexed from 1)		R224 K255 H256
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q147 Y333 G445 N481
Catalytic site (residue number reindexed from 1) Q146 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
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:3pot, PDBe:3pot, PDBj:3pot
PDBsum3pot
PubMed21438550
UniProtP11558|MCRA_METTM Methyl-coenzyme M reductase I subunit alpha (Gene Name=mcrA)

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