2025-11-15_00000097|ligand|9HD5

Crystal structure of CD73 (ecto-5'-nucleotidase) in complex with the AOPCP derivative PSB19427 in the closed state; X-ray diffraction 2.91Å
Protein #1 542 residues (95% resolved)

MWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSGGGGAGGGGGTKHHHHHH

MWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSGGGGAGGGGGTKHHHHHH
Non polymer #2 A1IT6

InChI=1S/C25H32ClFN8O9P2/c1-2-8-33(10-15-3-5-16(6-4-15)17-11-34(9-7-27)32-31-17)22-19-23(30-25(26)29-22)35(13-28-19)24-21(37)20(36)18(44-24)12-43-46(41,42)14-45(38,39)40/h3-6,11,13,18,20-21,24,36-37H,2,7-10,12,14H2,1H3,(H,41,42)(H2,38,39,40)/t18-,20-,21-,24-/m1/s1

CCCN(Cc1ccc(cc1)c2cn(nn2)CCF)c3c4c(nc(n3)Cl)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(CP(=O)(O)O)O)O)O
Non polymer #3 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference