Structure of PDB 1mxf Chain A Binding Site BS01

Receptor Information
>1mxf Chain A (length=247) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAAR
AGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPL
LPKPIDAQVAELFGSNAVAPLFLIRAFARRQNLSVVNLCDAMTDLPLPGF
CVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEY
RRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1mxf Chain A Residue 1277 [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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PDB1mxf Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R22 R43 H44 S45 L71 N101 S103 E131 L167 K186 P212 G213 S215
Binding residue
(residue number reindexed from 1)		R12 R33 H34 S35 L61 N91 S93 E111 L138 K157 P183 G184 S186
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R22 D169 Y182 K186
Catalytic site (residue number reindexed from 1) R12 D140 Y153 K157
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1mxf, PDBe:1mxf, PDBj:1mxf
PDBsum1mxf
PubMed16168672
UniProtQ8I814

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