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Structure of PDB 6dz3 Chain B Binding Site BS01

Receptor Information >6dz3 Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLL ARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIV IIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKK LGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEA GICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQI GSTEWSETLHNLKNMAQFSVLLP

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 6dz3 Chain B 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 6dz3 Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. Resolution 1.91 Å Binding residue (original residue number in PDB) A94 C95 G96 F177 I194 M196 D220 L240 Binding residue (residue number reindexed from 1) A86 C87 G88 F169 I186 M188 D212 L232 Annotation score 1 Binding affinity MOAD: Kd=1.3nM BindingDB: Kd=1.3nM

Enzymatic activity Catalytic site (original residue number in PDB) T18 P41 H65 I67 M68 A94 M196 T197 D220 D222 V233 Catalytic site (residue number reindexed from 1) T10 P33 H57 I59 M60 A86 M188 T189 D212 D214 V225 Enzyme Commision number 2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.

Gene Ontology Molecular Function GO:0003824 catalytic activity GO:0004645 1,4-alpha-oligoglucan phosphorylase activity GO:0005515 protein binding GO:0016757 glycosyltransferase activity GO:0016763 pentosyltransferase activity GO:0017061 S-methyl-5-thioadenosine phosphorylase activity

	Biological Process
GO:0006139	nucleobase-containing compound metabolic process
GO:0006166	purine ribonucleoside salvage
GO:0006738	nicotinamide riboside catabolic process
GO:0009116	nucleoside metabolic process
GO:0019509	L-methionine salvage from methylthioadenosine
GO:0032259	methylation
GO:0033574	response to testosterone

	Cellular Component
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome

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