Structure of PDB 6vcj Chain C Binding Site BS01

Receptor Information
>6vcj Chain C (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVI
MGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTE
QPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEI
DLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDLG3
InChIInChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
InChIKeyYAAWASYJIRZXSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnc(nc1N)N
ACDLabs 10.04n1c(N)ccnc1N
CACTVS 3.341Nc1ccnc(N)n1
FormulaC4 H6 N4
NamePYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL1233987
DrugBank
ZINCZINC000001661391
PDB chain6vcj Chain C Residue 201 [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)		V8 E30 F34
Binding residue
(residue number reindexed from 1)		V7 E29 F33
Annotation score1
Binding affinityBindingDB: Ki=180000nM
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

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Molecular Function
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Biological Process
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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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