Structure of PDB 3m2u Chain A Binding Site BS04

Receptor Information
>3m2u Chain A (length=548) Species: 79929 (Methanothermobacter marburgensis str. Marburg) [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 chain3m2u Chain A Residue 555 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m2u Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R270 M324 F330 F443 M480 N481
Binding residue
(residue number reindexed from 1)		R269 M323 F329 F442 M479 N480
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Ki=0.1uM
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:3m2u, PDBe:3m2u, PDBj:3m2u
PDBsum3m2u
PubMed20707311
UniProtP11558|MCRA_METTM Methyl-coenzyme M reductase I subunit alpha (Gene Name=mcrA)

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