Structure of PDB 5sda Chain A Binding Site BS02

Receptor Information
>5sda 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]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDGI6
InChIInChI=1S/C19H27N5O3/c1-3-14-16(17(20)24-19(22)23-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(21)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H2,21,25)(H4,20,22,23,24)/t12-/m1/s1
InChIKeyYFNRZOCVPAVTJW-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)C(=O)N
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(N)=O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(N)=O
FormulaC19 H27 N5 O3
Name(2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanamide
ChEMBL
DrugBank
ZINC
PDB chain5sda Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sda Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774
Resolution2.45 Å
Binding residue
(original residue number in PDB)		I8 V9 A10 D22 L23 E31 F32 F35 L68
Binding residue
(residue number reindexed from 1)		I7 V8 A9 D21 L22 E30 F31 F34 L67
Annotation score1
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:5sda, PDBe:5sda, PDBj:5sda
PDBsum5sda
PubMed
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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