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Structure of PDB 7pbb Chain A Binding Site BS04

Receptor Information >7pbb Chain A (length=524) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAE PNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVE GLIEPLLKEAKFPILSANISASGPLASQISGLYLPYKVLPVGDEVVGIVG YTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEM DKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKV PVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADIN KWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRH ADEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQ LKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVL CTSCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDI NVVSTYISKMKVIYPAVEGRIKFS

Ligand information Ligand ID CFF InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 Cn1cnc2N(C)C(=O)N(C)C(=O)c12 ACDLabs 10.04 O=C2N(c1ncn(c1C(=O)N2C)C)C OpenEye OEToolkits 1.5.0 Cn1cnc2c1C(=O)N(C(=O)N2C)C Formula C8 H10 N4 O2 Name CAFFEINE; 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE ChEMBL CHEMBL113 DrugBank DB00201 ZINC ZINC000000001084 PDB chain 7pbb Chain A Residue 607 [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 7pbb Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Resolution 1.47 Å Binding residue (original residue number in PDB) G392 F417 F500 Binding residue (residue number reindexed from 1) G367 F392 F475 Annotation score 1

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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