Structure of PDB 2w3b Chain A Binding Site BS02

Receptor Information
>2w3b Chain A (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKN
Ligand information
Ligand IDVG9
InChIInChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
InChIKeyKKMWDWUZXFYKLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
OpenEye OEToolkits 1.5.0CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC
FormulaC19 H24 N6 O2
Name6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL279679
DrugBank
ZINCZINC000003814952
PDB chain2w3b Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w3b Structural Basis for Selective Inhibition of Mycobacterium Avium Dihydrofolate Reductase by a Lipophilic Antifolate
Resolution1.27 Å
Binding residue
(original residue number in PDB)		I7 V8 D21 L22 E30 F31 F34 Q35 P61 V115
Binding residue
(residue number reindexed from 1)		I7 V8 D21 L22 E30 F31 F34 Q35 P61 V115
Annotation score1
Binding affinityBindingDB: IC50=0.84nM
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:2w3b, PDBe:2w3b, PDBj:2w3b
PDBsum2w3b
PubMed
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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