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Structure of PDB 6twa Chain A Binding Site BS03

Receptor Information >6twa Chain A (length=519) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAE PNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVE GLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVG YTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEM DKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKV PVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADIN KWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRW NHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTL KKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRV PSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTY ISKMKVIYPAVEGRIKFSL

Ligand information Ligand ID O02 InChI InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1 InChIKey AJMJEKNHUHCOGZ-KQYNXXCUSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N CACTVS 3.385 NNc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1 CACTVS 3.385 NNc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 OpenEye OEToolkits 2.0.7 c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N Formula C11 H19 N7 O9 P2 Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid ChEMBL CHEMBL4591580 DrugBank ZINC PDB chain 6twa Chain A Residue 603 [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 6twa 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes. Resolution 2.0 Å Binding residue (original residue number in PDB) H38 D85 N117 H118 H243 R354 N390 G392 R395 F417 G447 F500 D506 Binding residue (residue number reindexed from 1) H13 D60 N92 H93 H218 R329 N359 G361 R364 F386 G416 F469 D475 Annotation score 1 Binding affinity MOAD: Ki=15.5nM BindingDB: Ki=15nM

Enzymatic activity Catalytic site (original residue number in PDB) D36 H38 D85 N117 H118 D121 H220 H243 N245 S350 R354 R395 Catalytic site (residue number reindexed from 1) D11 H13 D60 N92 H93 D96 H195 H218 N220 S325 R329 R364 Enzyme Commision number 3.1.3.35: thymidylate 5'-phosphatase. 3.1.3.5: 5'-nucleotidase. 3.1.3.89: 5'-deoxynucleotidase. 3.1.3.91: 7-methylguanosine nucleotidase. 3.1.3.99: IMP-specific 5'-nucleotidase.

Gene Ontology Molecular Function GO:0000166 nucleotide binding GO:0002953 5'-deoxynucleotidase activity GO:0005515 protein binding GO:0008252 nucleotidase activity GO:0008253 5'-nucleotidase activity GO:0008270 zinc ion binding GO:0016787 hydrolase activity GO:0016788 hydrolase activity, acting on ester bonds GO:0042802 identical protein binding GO:0046872 metal ion binding GO:0050340 thymidylate 5'-phosphatase activity GO:0050483 IMP 5'-nucleotidase activity GO:0050484 GMP 5'-nucleotidase activity GO:0106411 XMP 5'-nucleosidase activity

	Biological Process
GO:0006196	AMP catabolic process
GO:0006259	DNA metabolic process
GO:0007159	leukocyte cell-cell adhesion
GO:0009166	nucleotide catabolic process
GO:0033198	response to ATP
GO:0046032	ADP catabolic process
GO:0046034	ATP metabolic process
GO:0046086	adenosine biosynthetic process
GO:0050728	negative regulation of inflammatory response
GO:0055074	calcium ion homeostasis
GO:0140928	inhibition of non-skeletal tissue mineralization

	Cellular Component
GO:0005654	nucleoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0009897	external side of plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0070062	extracellular exosome
GO:0098552	side of membrane

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