Structure of PDB 6vcj Chain B Binding Site BS02

Receptor Information
>6vcj Chain B (length=184) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVI
MGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTE
QPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEI
DLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKN
Ligand information
Ligand IDNPX
InChIInChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyCMWTZPSULFXXJA-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(c1ccc2cc(ccc2c1)OC)C(=O)O
OpenEye OEToolkits 1.7.2C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)O
CACTVS 3.370COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O
ACDLabs 12.01O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C
CACTVS 3.370COc1ccc2cc(ccc2c1)[CH](C)C(O)=O
FormulaC14 H14 O3
Name(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid;
(R)-Naproxen
ChEMBLCHEMBL1618254
DrugBank
ZINCZINC000000113439
PDB chain6vcj Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vcj The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		F31 F34 R70
Binding residue
(residue number reindexed from 1)		F30 F33 R69
Annotation score1
Binding affinityMOAD: Ki=0.11mM
BindingDB: Ki=3400000nM
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vcj, PDBe:6vcj, PDBj:6vcj
PDBsum6vcj
PubMed32658475
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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