Structure of PDB 7jv8 Chain D Binding Site BS01

Receptor Information
>7jv8 Chain D (length=525) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRA
EPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGV
EGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIV
GYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFE
MDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRK
VPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADI
NKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLR
HTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLV
QLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDV
LCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQD
INVVSTYISKMKVIYPAVEGRIKFS
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain7jv8 Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7jv8 Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		D36 H38 D85
Binding residue
(residue number reindexed from 1)		D12 H14 D61
Annotation score1
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jv8, PDBe:7jv8, PDBj:7jv8
PDBsum7jv8
PubMed32865411
UniProtP21589|5NTD_HUMAN 5'-nucleotidase (Gene Name=NT5E)

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