2024-08-17_00000051|medium|8S65

1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii compounds: crystal structure, biochemical characterization and biological evaluation of inhibitors; X-ray diffraction, solution scattering 2.56Å
Protein #1 472 residues (87% resolved)

MGHHHHHHHHHHSSGHIEGRHMSTRVKRLVVLGSTGSIGKSTLEIAREFPDIFQIVGLAAGGSNLALLAEQVAAFRPQYVYLGDSSKVAELQERLNDHERSAAFPRPRLLLGDEGLAELACVPNYDILVSAIVGFKGVLPTLKALEAGKDVALANKEALVAAGPVFRCLLSTRGLLYGDQERQDRHERSHRSGDQEGDREEDTDGDRREECDKRRAKAGQKCGLLLPVDSEHSAIFQALQGVPASCYPPRKLLLTASGGPFRGRTRDELEQVTLESALKHPKWSMGAKITIDSATLMNKGLEVIEAHFAFGCPYSSIEVLVHPQAVIHSAVELRDGATLAQLGLPDMKLPIAYALTWPHRLAAPWSAGVDLTREGNLTFEKPDLNTFGCLGLAYEAGERGGVAPACLNAANEVAVERFRNKEIGFVDIEDTVRHVMALQERERDNFSDVSLQDVFDADHWARTAARAFKPRK

MGHHHHHHHHHHSSGHIEGRHMSTRVKRLVVLGSTGSIGKSTLEIAREFPDIFQIVGLAAGGSNLALLAEQVAAFRPQYVYLGDSSKVAELQERLNDHERSAAFPRPRLLLGDEGLAELACVPNYDILVSAIVGFKGVLPTLKALEAGKDVALANKEALVAAGPVFRCLLSTRGLLYGDQERQDRHERSHRSGDQEGDREEDTDGDRREECDKRRAKAGQKCGLLLPVDSEHSAIFQALQGVPASCYPPRKLLLTASGGPFRGRTRDELEQVTLESALKHPKWSMGAKITIDSATLMNKGLEVIEAHFAFGCPYSSIEVLVHPQAVIHSAVELRDGATLAQLGLPDMKLPIAYALTWPHRLAAPWSAGVDLTREGNLTFEKPDLNTFGCLGLAYEAGERGGVAPACLNAANEVAVERFRNKEIGFVDIEDTVRHVMALQERERDNFSDVSLQDVFDADHWARTAARAFKPRK
Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #3 FOM

InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

C(CN(C=O)O)CP(=O)(O)O
Non polymer #4 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #5 NAP

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
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Reference