Structure of PDB 7pd9 Chain A Binding Site BS04

Receptor Information
>7pd9 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 IDRBF
InChIInChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyAUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
FormulaC17 H20 N4 O6
NameRIBOFLAVIN;
RIBOFLAVINE;
VITAMIN B2
ChEMBLCHEMBL1534
DrugBankDB00140
ZINCZINC000002036848
PDB chain7pd9 Chain A Residue 605 [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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PDB7pd9 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		D47 R395 F417 N499 F500
Binding residue
(residue number reindexed from 1)		D22 R370 F392 N474 F475
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:7pd9, PDBe:7pd9, PDBj:7pd9
PDBsum7pd9
PubMed34403084
UniProtP21589|5NTD_HUMAN 5'-nucleotidase (Gene Name=NT5E)

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