Structure of PDB 6twf Chain A Binding Site BS03

Receptor Information
>6twf Chain A (length=521) 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
KWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRH
ADHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGST
LKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCR
VPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVST
YISKMKVIYPAVEGRIKFSLE
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6twf Chain A Residue 603 [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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PDB6twf 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N213 D237
Binding residue
(residue number reindexed from 1)		N188 D212
Annotation score1
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 R365
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:6twf, PDBe:6twf, PDBj:6twf
PDBsum6twf
PubMed32045236
UniProtP21589|5NTD_HUMAN 5'-nucleotidase (Gene Name=NT5E)

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