Structure of PDB 6ayr Chain D Binding Site BS01

Receptor Information
>6ayr Chain D (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 IDBIG
InChIInChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
InChIKeyLTSUEVPGSXUJHT-OLZOCXBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 1.5.0CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
CACTVS 3.341CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 10.04S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
FormulaC16 H25 N5 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol;
butylthio-DADMe-Immucillin A
ChEMBLCHEMBL1231347
DrugBankDB07463
ZINCZINC000013648011
PDB chain6ayr Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ayr Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I50 V76 A77 G78 F151 I152 C170 M172 E173 D196
Binding residue
(residue number reindexed from 1)		I51 V77 A78 G79 F152 I153 C171 M173 E174 D197
Annotation score1
Binding affinityMOAD: Ki=4.1nM
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:6ayr, PDBe:6ayr, PDBj:6ayr
PDBsum6ayr
PubMed30339406
UniProtQ0PC20|MQMTN_CAMJE Aminodeoxyfutalosine nucleosidase (Gene Name=pfs)

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