Structure of PDB 1mxh Chain C Binding Site BS01

Receptor Information
>1mxh Chain C (length=248) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAAR
AGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPL
LPPIDAQVAELFGSNAVAPLFLIRAFARRQSRNLSVVNLCDAMTDLPLPG
FCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEE
YRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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 chain1mxh Chain C Residue 3277 [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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PDB1mxh Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R22 I23 Y42 R43 H44 S45 L71 N101 A102 S103 A104 L167 C168 K186 P212 G213 S215 L216
Binding residue
(residue number reindexed from 1)		R12 I13 Y32 R33 H34 S35 L61 N91 A92 S93 A94 L139 C140 K158 P184 G185 S187 L188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R22 D169 Y182 K186
Catalytic site (residue number reindexed from 1) R12 D141 Y154 K158
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1mxh, PDBe:1mxh, PDBj:1mxh
PDBsum1mxh
PubMed16168672
UniProtQ8I814

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