Structure of PDB 1hbm Chain A Binding Site BS02

Receptor Information
>1hbm Chain A (length=548) Species: 145262 (Methanothermobacter thermautotrophicus) [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 IDSHT
InChIInChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1
InChIKeyCVQZOMWKHKTFCZ-UIALCFJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
CACTVS 3.341C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
ACDLabs 10.04O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C
FormulaC13 H24 N O10 P S3
NameO-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE
ChEMBL
DrugBank
ZINCZINC000038321463
PDB chain1hbm Chain A Residue 1551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1hbm On the Mechanism of Biological Methane Formation: Structural Evidence for Conformational Changes in Methyl-Coenzyme M Reductase Upon Substrate Binding
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R270 M324 F330 Y333 F443 M480 N481 V482
Binding residue
(residue number reindexed from 1)		R269 M323 F329 Y332 F442 M479 N480 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1hbm, PDBe:1hbm, PDBj:1hbm
PDBsum1hbm
PubMed11491299
UniProtP11558|MCRA_METTM Methyl-coenzyme M reductase I subunit alpha (Gene Name=mcrA)

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