Structure of PDB 5a8k Chain A Binding Site BS02

Receptor Information
>5a8k Chain A (length=548) Species: 145261 (Methanothermobacter wolfeii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADKLFINALKKKFEESPEEKKTTFYTLGGWKQSERKTEFVNAGKEVAEKR
GIPQYNPDIGTPLGQRVLMPYQVSTTDTYVEGDDLHFVNNAAMQQLWDDI
RRTVIVGLNHAHAVIEKRLGKEVTPETITHYLETVNHAMPGAAVVQEHMV
ETHPALVADSYVKVFTGNDEIADEIDPAFVIDINKQFPEDQAETLKAEVG
DGIWQVVRIPTIVSRTCDGATTSRWSAMQIGMSMISAYKQAAGEAATGDF
AYAAKHAEVIHMGTYLPVRRARGENEPGGVPFGYLADICQSSRVNYDDPV
RVSLDVVATGAMLYDQIWLGSYMSGGVGFTQYATAAYTDNILDDFTYFGK
EYVEDKYGLCEAPNTMDTVLDIATEVTFYGLEQYEEYPALLEDQFGGSQR
AAVVAAAAGCSTAFATGNAQTGLSGWYLSMYLHKEQHSRLGFYGYDLQDQ
CGASNVFSIRGDEGLPLELRGPNYPNYAMNVGHQGEYAGISQAPHAARGD
AFVFNPLVKIAFADDNLVFDFTNVRGEFAKGALREFEPAGERALITPA
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 chain5a8k Chain A Residue 558 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5a8k Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Resolution1.41 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
Enzymatic activity
Catalytic site (original residue number in PDB) Q147 Y333 G445
Catalytic site (residue number reindexed from 1) Q146 Y332 G444
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0050524 coenzyme-B sulfoethylthiotransferase activity
Biological Process
GO:0015948 methanogenesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5a8k, PDBe:5a8k, PDBj:5a8k
PDBsum5a8k
PubMed27467699
UniProtH7CHY1

[Back to BioLiP]