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Structure of PDB 6dyy Chain B Binding Site BS01

Receptor Information >6dyy Chain B (length=230) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VQKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYS KIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQH DVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASG DQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNA DEKAGMSFDEFLEKSAHTSAKFLKSMVDEL

Ligand information Ligand ID OS6 InChI InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1 InChIKey RDPUFRZNTDIFPO-AEFFLSMTSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CCCCn1cc(nn1)CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N CACTVS 3.385 CCCCn1cc(CCCSC[CH]2CN(C[CH]2O)Cc3c[nH]c4c(N)ncnc34)nn1 CACTVS 3.385 CCCCn1cc(CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c(N)ncnc34)nn1 OpenEye OEToolkits 2.0.6 CCCCn1cc(nn1)CCCSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N ACDLabs 12.01 OC1C(CN(C1)Cc3c2ncnc(N)c2nc3)CSCCCc4cn(nn4)CCCC Formula C21 H32 N8 O S Name (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol ChEMBL CHEMBL4450105 DrugBank ZINC PDB chain 6dyy Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6dyy Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. Resolution 1.61 Å Binding residue (original residue number in PDB) H109 P115 E116 Binding residue (residue number reindexed from 1) H109 P115 E116 Annotation score 1 Binding affinity MOAD: Kd=0.028nM PDBbind-CN: -logKd/Ki=10.55,Kd=0.028nM

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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