Structure of PDB 1p33 Chain B Binding Site BS01

Receptor Information
>1p33 Chain B (length=269) Species: 5689 (Leishmania tarentolae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLN
ARRPNSAITVQADLSNVATASSVPVTLFSRCSALVDACYMHWGRCDVLVN
NASSFYPTPLLRKKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQ
RGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRV
NGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKA
KYITGTCIKVDGGYSLTRA
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 chain1p33 Chain B Residue 301 [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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PDB1p33 Structure of pteridine reductase (PTR1) from Leishmania tarentolae.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		R17 L18 H38 R39 S40 D65 L66 N109 A110 S111 S112 M179 V180 K198 G225 S227 V228
Binding residue
(residue number reindexed from 1)		R15 L16 H36 R37 S38 D63 L64 N101 A102 S103 S104 M160 V161 K179 G206 S208 V209
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R15 D162 Y175
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0031427 response to methotrexate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1p33, PDBe:1p33, PDBj:1p33
PDBsum1p33
PubMed12925782
UniProtP42556|PTR1_LEITA Pteridine reductase 1 (Gene Name=PTR1)

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