2025-07-12_00000253|ligand|9PFY

Crystal structure of nucleoside-diphosphate kinase Cryptosporidium parvum in complex with ATP; X-ray diffraction 1.42Å

Protein #1 156 residues (96% resolved)

Raw Sequence ...

MAHHHHHHVEQTYLMIKPDGIQRQVVGEIISRFEKRGYRIAAMKLTIATPAILEEHYAEHKGKPFLPGLIEKMTGPVLCMVFEGVDVIAQARKMMGSTRPGEAAPGTIRADFCQQAGRNLI(HIP)GSDSAESAKREISLWFKPEEIQSYKLALSDYIFE

Canonical Sequence ...

MAHHHHHHVEQTYLMIKPDGIQRQVVGEIISRFEKRGYRIAAMKLTIATPAILEEHYAEHKGKPFLPGLIEKMTGPVLCMVFEGVDVIAQARKMMGSTRPGEAAPGTIRADFCQQAGRNLIHGSDSAESAKREISLWFKPEEIQSYKLALSDYIFE

Non polymer #2 ATP

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-trimer

Reference