Structure of PDB 3m30 Chain A Binding Site BS04

Receptor Information
>3m30 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 IDXP9
InChIInChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKeyWUTPSGIFCCYDED-PWSUYJOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
ACDLabs 12.01O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
FormulaC13 H26 N O7 P S
NameO-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
ChEMBL
DrugBank
ZINCZINC000058650838
PDB chain3m30 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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PDB3m30 Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R270 M324 F330 Y333 F443 M480 V482
Binding residue
(residue number reindexed from 1)		R269 M323 F329 Y332 F442 M479 V481
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:3m30, PDBe:3m30, PDBj:3m30
PDBsum3m30
PubMed20707311
UniProtP11558|MCRA_METTM Methyl-coenzyme M reductase I subunit alpha (Gene Name=mcrA)

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