Structure of PDB 3rg9 Chain A Binding Site BS01

Receptor Information
>3rg9 Chain A (length=218) Species: 31286 (Trypanosoma brucei rhodesiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKP
SPSKRNAVVMGRKTWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPI
KRAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCA
PCVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERV
STGAGGKKYQFEKLVPRN
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 chain3rg9 Chain A Residue 601 [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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PDB3rg9 Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V33 A34 I41 G42 G44 G45 T46 G83 R84 K85 T86 L105 S106 R107 G136 G137 I160 G162 G163 T164 I165 Y166
Binding residue
(residue number reindexed from 1)		V11 A12 I19 G20 G22 G23 T24 G61 R62 K63 T64 L83 S84 R85 G114 G115 I138 G140 G141 T142 I143 Y144
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I47 D54
Catalytic site (residue number reindexed from 1) I25 D32
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0050661 NADP binding
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rg9, PDBe:3rg9, PDBj:3rg9
PDBsum3rg9
PubMed21650210
UniProtQ27783|DRTS_TRYBB Bifunctional dihydrofolate reductase-thymidylate synthase

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