Structure of PDB 1p33 Chain D Binding Site BS02

Receptor Information
>1p33 Chain D (length=268) Species: 5689 (Leishmania tarentolae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNAR
RPNSAITVQADLSNVATASSVPVTLFSRCSALVDACYMHWGRCDVLVNNA
SSFYPTPLLRKDKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQR
GTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVN
GVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAK
YITGTCIKVDGGYSLTRA
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain1p33 Chain D Residue 354 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p33 Structure of pteridine reductase (PTR1) from Leishmania tarentolae.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		R17 S111 F113 Y191 Y194 P230 M233 Y241
Binding residue
(residue number reindexed from 1)		R13 S101 F103 Y171 Y174 P210 M213 Y221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R13 D161 Y174
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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