Structure of PDB 6ayq Chain B Binding Site BS01

Receptor Information
>6ayq Chain B (length=228) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKI
GKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDL
DITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDE
FICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGE
KAEFDFDEFVINSAKISANFVLKMCEKL
Ligand information
Ligand IDTDI
InChIInChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChIKeyNTHMDFGHOCNNOE-ZJUUUORDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 10.04S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O
FormulaC13 H19 N5 O S
Name(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL;
(3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE
ChEMBLCHEMBL405346
DrugBankDB08606
ZINCZINC000011686540
PDB chain6ayq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ayq Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		M9 I50 V76 A77 G78 F151 I152 C170 E171 M172 E173 D196
Binding residue
(residue number reindexed from 1)		M9 I50 V76 A77 G78 F151 I152 C170 E171 M172 E173 D196
Annotation score1
Binding affinityMOAD: Ki=6.5nM
PDBbind-CN: -logKd/Ki=8.19,Ki=6.5nM
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:6ayq, PDBe:6ayq, PDBj:6ayq
PDBsum6ayq
PubMed30339406
UniProtQ0PC20|MQMTN_CAMJE Aminodeoxyfutalosine nucleosidase (Gene Name=pfs)

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