2025-10-18_00000164
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ligand
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9HDV
Orotidine 5'-monophosphate decarboxylase-domain of human UMPS in complex with a new inhibitor 1-(beta-D-ribofuranosyl) cyanuric acid-5'-monophosphate (YMP);
X-ray diffraction 1.50Å
Protein #1
258 residues (100% resolved)
Raw Sequence ...
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAK(CSS)HEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV
Canonical Sequence ...
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV
Non polymer #2
A1IT4
InChI=1S/C8H12N3O10P/c12-3-2(1-20-22(17,18)19)21-5(4(3)13)11-7(15)9-6(14)10-8(11)16/h2-5,12-13H,1H2,(H2,17,18,19)(H2,9,10,14,15,16)/t2-,3-,4-,5-/m1/s1
InChI=1S/C8H12N3O10P/c12-3-2(1-20-22(17,18)19)21-5(4(3)13)11-7(15)9-6(14)10-8(11)16/h2-5,12-13H,1H2,(H2,17,18,19)(H2,9,10,14,15,16)/t2-,3-,4-,5-/m1/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)OP(=O)(O)O
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)OP(=O)(O)O
Non polymer #3
PRO
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
SMILES: C1C[C@H](NC1)C(=O)O
C1C[C@H](NC1)C(=O)O
Biounit #1
homo-dimer
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Model
Reference
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