Structure of PDB 6ays Chain B Binding Site BS02

Receptor Information
>6ays 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 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)		I50 V76 A77 G78 F151 I152 C170 E171 M172 E173 D196 F206
Binding residue
(residue number reindexed from 1)		I51 V77 A78 G79 F152 I153 C171 E172 M173 E174 D197 F207
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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