Structure of PDB 3oaf Chain A Binding Site BS01

Receptor Information
>3oaf 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]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFSRMTTTSSVEGKQNLV
IMGKKTWFSIPEKFRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDOAG
InChIInChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
InChIKeyRSPDQFOJWPXTPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl
CACTVS 3.352Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
FormulaC14 H12 Cl2 N6
Name6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL145979
DrugBank
ZINCZINC000005973982
PDB chain3oaf Chain A Residue 187 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oaf Kinetic and structural analysis for potent antifolate inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and human dihydrofolate reductases and their active-site variants.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V8 A9 L22 E30 F31 F34 S59 P61
Binding residue
(residue number reindexed from 1)		V8 A9 L22 E30 F31 F34 S59 P61
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,Ki=1.6nM
BindingDB: Ki=24nM
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:3oaf, PDBe:3oaf, PDBj:3oaf
PDBsum3oaf
PubMed23545530
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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