Structure of PDB 2qhx Chain D Binding Site BS02

Receptor Information
>2qhx Chain D (length=258) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNAS
SFYPTPLLRDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGT
NYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGV
GPGLSVLVEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVD
GGYSLTRA
Ligand information
Ligand IDFE1
InChIInChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChIKeyUKCFUFHREWUXJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)N4CCC(C(=O)OC)CC4
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3
FormulaC22 H26 N8 O3
NameMETHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
903R
ChEMBLCHEMBL1232702
DrugBankDB07765
ZINCZINC000053683191
PDB chain2qhx Chain D Residue 1307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qhx Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		S111 F113 Y194
Binding residue
(residue number reindexed from 1)		S100 F102 Y172
Annotation score1
Binding affinityBindingDB: Ki=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) R17 R39 N45 N108 D181 Q186 Y194
Catalytic site (residue number reindexed from 1) R13 R35 N41 N97 D159 Q164 Y172
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0004155 6,7-dihydropteridine reductase activity
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0031427 response to methotrexate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qhx, PDBe:2qhx, PDBj:2qhx
PDBsum2qhx
PubMed18245389
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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