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Structure of PDB 7jv8 Chain C Binding Site BS04

Receptor Information >7jv8 Chain C (length=529) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] LASMWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIR RAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDN GVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVG IVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSG FEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDG RKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKA DINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNN LRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFD LVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKL DVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGD QDINVVSTYISKMKVIYPAVEGRIKFSHH

Ligand information Ligand ID VPD InChI InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1 InChIKey BQCRMLSBGAKPFW-RTPDKIPNSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O CACTVS 3.385 COC[C@](CO)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O ACDLabs 12.01 C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O CACTVS 3.385 COC[C](CO)(OC[CH]1O[CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O OpenEye OEToolkits 2.0.7 COC[C@](CO)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O Formula C19 H29 Cl N5 O9 P Name 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine; OP-0105244 ChEMBL CHEMBL4764985 DrugBank ZINC PDB chain 7jv8 Chain C Residue 604 [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 7jv8 Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. Resolution 2.46 Å Binding residue (original residue number in PDB) D85 N117 H118 D121 L184 H243 R354 N390 G392 G393 R395 F417 G447 F500 D506 Binding residue (residue number reindexed from 1) D63 N95 H96 D99 L162 H221 R332 N368 G370 G371 R373 F395 G425 F478 D484 Annotation score 1 Binding affinity MOAD: ic50=0.25nM

Enzymatic activity 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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