Structure of PDB 6ays Chain A Binding Site BS02

Receptor Information
>6ays Chain A (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 IDHT6
InChIInChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1
InChIKeyHXJWTLYUDABXFG-CABCVRRESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N
CACTVS 3.385CCCCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 2.0.6CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
FormulaC18 H29 N5 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol;
Hexylthio-DADMe-Immucillin-A
ChEMBLCHEMBL5288127
DrugBank
ZINC
PDB chain6ays Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ays Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I102 F105
Binding residue
(residue number reindexed from 1)		I103 F106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.19,Ki=0.65nM
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:6ays, PDBe:6ays, PDBj:6ays
PDBsum6ays
PubMed30339406
UniProtQ0PC20|MQMTN_CAMJE Aminodeoxyfutalosine nucleosidase (Gene Name=pfs)

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