2025-11-08_00000257|ligand|9R0D

Human CD73 (ecto 5'-nucleotidase) in complex with compound 7; X-ray diffraction 2.40Å

Protein #1 533 residues (99% resolved)

Raw Sequence ...

LASMWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSHHHHHH

Canonical Sequence ...

Non polymer #2 A1JCF

InChI=1S/C20H23ClN6O9P2/c1-26(12-7-6-10-4-2-3-5-11(10)12)17-14-18(23-20(21)22-17)27(25-24-14)19-16(29)15(28)13(36-19)8-35-38(33,34)9-37(30,31)32/h2-7,12-13,15-16,19,28-29H,8-9H2,1H3,(H,33,34)(H2,30,31,32)/t12-,13+,15+,16+,19+/m0/s1

InChI=1S/C20H23ClN6O9P2/c1-26(12-7-6-10-4-2-3-5-11(10)12)17-14-18(23-20(21)22-17)27(25-24-14)19-16(29)15(28)13(36-19)8-35-38(33,34)9-37(30,31)32/h2-7,12-13,15-16,19,28-29H,8-9H2,1H3,(H,33,34)(H2,30,31,32)/t12-,13+,15+,16+,19+/m0/s1

SMILES: CN(c1c2c(nc(n1)Cl)n(nn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)[C@H]4C=Cc5c4cccc5

CN(c1c2c(nc(n1)Cl)n(nn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)[C@H]4C=Cc5c4cccc5

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #5 PO4

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

SMILES: [O-]P(=O)([O-])[O-]

[O-]P(=O)([O-])[O-]

Non polymer #6 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-dimer

Reference