2024-01-13_00000021|ligand|8C51

Trypanosoma brucei IMP dehydrogenase (cyto) crystallized in High Five cells revealing native ligands ATP, GDP and phosphate. Diffraction data collection at 100 K in cellulo; X-ray diffraction 2.40Å
Protein #1 511 residues (88% resolved)

MGENTNLRTKTLRDGTTAEELFSQDGLSFNDFIILPGFIDFDSSKVNVSGQFTKNILLHLPLVSSPMDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRSVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKGRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQDQAKNLIDAGADSLRIGMGSGSICITQEVLACGRPQATAIYKVARYAASRGVPCVADGGLRNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGYRGMGSIDAMLQGRESGKRYLSENETLQVAQGVAGAVLDKGSVLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQSEGAVHSLHHYERKLFAA

MGENTNLRTKTLRDGTTAEELFSQDGLSFNDFIILPGFIDFDSSKVNVSGQFTKNILLHLPLVSSPMDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRSVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKGRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQDQAKNLIDAGADSLRIGMGSGSICITQEVLACGRPQATAIYKVARYAASRGVPCVADGGLRNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGYRGMGSIDAMLQGRESGKRYLSENETLQVAQGVAGAVLDKGSVLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQSEGAVHSLHHYERKLFAA
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

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 GDP

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Non polymer #4 PO4

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

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