Structure of PDB 2dhf Chain B Binding Site BS01

Receptor Information
>2dhf Chain B (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMG
KKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQP
ELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDL
EKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKN
Ligand information
Ligand IDDZF
InChIInChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1
InChIKeyNFARHPAOOHOWAL-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1
CACTVS 3.341NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCc2cnc3NC(=NC(=O)c3c2)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(=NC3=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(=NC3=O)N
FormulaC20 H20 N6 O6
Name5-DEAZAFOLIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2dhf Chain B Residue 187 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2dhf Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I7 V8 E30 F31 F34 Q35 I60 N64 R70 Y121
Binding residue
(residue number reindexed from 1)		I4 V5 E27 F28 F31 Q32 I57 N61 R67 Y118
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L22 E30
Catalytic site (residue number reindexed from 1) L19 E27
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:2dhf, PDBe:2dhf, PDBj:2dhf
PDBsum2dhf
PubMed2248959
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

[Back to BioLiP]