Structure of PDB 6ayt Chain B Binding Site BS02

Receptor Information
>6ayt Chain B (length=229) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSK
IGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYD
LDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGD
EFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAG
EKAEFDFDEFVINSAKISANFVLKMCEKL
Ligand information
Ligand ID4EH
InChIInChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
InChIKeyUMOBRIXOOIFSTP-NEPJUHHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
OpenEye OEToolkits 1.9.2c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
OpenEye OEToolkits 1.9.2c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
ACDLabs 12.01OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
FormulaC16 H19 N7 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
ChEMBL
DrugBank
ZINCZINC000143833774
PDB chain6ayt Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ayt Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I102 F105
Binding residue
(residue number reindexed from 1)		I103 F106
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.2.30: aminodeoxyfutalosine nucleosidase.
3.2.2.9: adenosylhomocysteine nucleosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008782 adenosylhomocysteine nucleosidase activity
GO:0008930 methylthioadenosine nucleosidase activity
GO:0016787 hydrolase activity
GO:0102246 6-amino-6-deoxyfutalosine hydrolase activity
Biological Process
GO:0009086 methionine biosynthetic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0009234 menaquinone biosynthetic process
GO:0019284 L-methionine salvage from S-adenosylmethionine
GO:0019509 L-methionine salvage from methylthioadenosine
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ayt, PDBe:6ayt, PDBj:6ayt
PDBsum6ayt
PubMed30339406
UniProtQ0PC20|MQMTN_CAMJE Aminodeoxyfutalosine nucleosidase (Gene Name=pfs)

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