Structure of PDB 1w0c Chain G Binding Site BS02

Receptor Information
>1w0c Chain G (length=263) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARR
PNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASS
FYPTPLLRNDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGT
NYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGV
GPGLSVLVDDMPPEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGT
CVKVDGGYSLTRA
Ligand information
Ligand IDTAQ
InChIInChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)
InChIKeyLJBWEZVYRBKOCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccc2nc(N)nc(N)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1N)c(nc(n2)N)N
ACDLabs 10.04n2c1c(cc(cc1)N)c(nc2N)N
FormulaC8 H9 N5
Name2,4,6-TRIAMINOQUINAZOLINE
ChEMBLCHEMBL6885
DrugBankDB02532
ZINCZINC000012343994
PDB chain1w0c Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w0c Inhibition of Leishmania Major Pteridine Reductase by 2,4,6-Triaminoquinazoline: Structure of the Nadph Ternary Complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R17 S111 F113 Y194 L229
Binding residue
(residue number reindexed from 1)		R12 S99 F101 Y172 L207
Annotation score1
Binding affinityBindingDB: Kd=58750nM
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R12 D159 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:1w0c, PDBe:1w0c, PDBj:1w0c
PDBsum1w0c
PubMed15388924
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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