Structure of PDB 8s65 Chain A Binding Site BS01

Receptor Information
>8s65 Chain A (length=410) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKRLVVLGSTGSIGKSTLEIAREFPDIFQIVGLAAGGSNLALLAEQVAA
FRPQYVYLGDSSKVAELQERLNDHERSAAFPRPRLLLGDEGLAELACVPN
YDILVSAIVGFKGVLPTLKALEAGKDVALANKEALVAAGPVFRCLLSTRG
LLYGDQERKCGLLLPVDSEHSAIFQALQGVPASCYPPRKLLLTASGGPFR
GRTRDELEQVTLESALKHPKWSMGAKITIDSATLMNKGLEVIEAHFAFGC
PYSSIEVLVHPQAVIHSAVELRDGATLAQLGLPDMKLPIAYALTWPHRLA
APWSAGVDLTREGNLTFEKPDLNTFGCLGLAYEAGERGGVAPACLNAANE
VAVERFRNKEIGFVDIEDTVRHVMALQERERDNFSDVSLQDVFDADHWAR
TAARAFKPRK
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8s65 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8s65 1-Deoxy-d-xylulose 5-phosphate reductoisomerase as target for anti Toxoplasma gondii agents: crystal structure, biochemical characterization and biological evaluation of inhibitors.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		G33 T35 G36 S37 I38 A60 G61 S63 Y81 I132 A154 E157 D229 M285 G286 I289 M347
Binding residue
(residue number reindexed from 1)		G9 T11 G12 S13 I14 A36 G37 S39 Y57 I108 A130 E133 D167 M223 G224 I227 M285
Annotation score4
External links