Structure of PDB 1boz Chain A Binding Site BS02

Receptor Information
>1boz Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEGRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDPRD
InChIInChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
InChIKeyHZTFNSCZLJLPEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N
ACDLabs 10.04n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)ccc3OC)C
CACTVS 3.341COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N
FormulaC17 H20 N6 O2
NameN6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE
ChEMBLCHEMBL32113
DrugBankDB02583
ZINC
PDB chain1boz Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1boz Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I7 V8 E30 F34 Q35 P61
Binding residue
(residue number reindexed from 1)		I7 V8 E30 F34 Q35 P61
Annotation score1
Binding affinityMOAD: ic50=8500nM
BindingDB: IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) L22 E30
Catalytic site (residue number reindexed from 1) L22 E30
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000900 mRNA regulatory element binding translation repressor activity
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0004146 dihydrofolate reductase activity
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070402 NADPH binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0017148 negative regulation of translation
GO:0031103 axon regeneration
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046653 tetrahydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0051000 positive regulation of nitric-oxide synthase activity
GO:2000121 regulation of removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
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:1boz, PDBe:1boz, PDBj:1boz
PDBsum1boz
PubMed9719595
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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