Structure of PDB 1aoe Chain A Binding Site BS02
Receptor Information
>1aoe Chain A (length=192) Species:
5476
(Candida albicans) [
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MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRN
AVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSL
NLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLK
FPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
Ligand information
Ligand ID
GW3
InChI
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
InChIKey
GCPJCLJGTVTGRF-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
n3c2ccc1c(ccn1C(CC)CC)c2c(nc3N)N
CACTVS 3.341
CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
OpenEye OEToolkits 1.5.0
CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N
Formula
C15 H19 N5
Name
7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE;
GW345
ChEMBL
CHEMBL318721
DrugBank
DB07862
ZINC
ZINC000000015885
PDB chain
1aoe Chain A Residue 194 [
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Receptor-Ligand Complex Structure
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PDB
1aoe
X-ray crystallographic studies of Candida albicans dihydrofolate reductase. High resolution structures of the holoenzyme and an inhibited ternary complex.
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
I9 V10 M25 E32 I33 F36 I112
Binding residue
(residue number reindexed from 1)
I9 V10 M25 E32 I33 F36 I112
Annotation score
1
Binding affinity
MOAD
: Ki=0.22nM
BindingDB: IC50=4nM,Ki=0.22nM
Enzymatic activity
Catalytic site (original residue number in PDB)
M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1)
M25 W27 E32 I33 F36 L69 V109 T133
Enzyme Commision number
1.5.1.3
: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146
dihydrofolate reductase activity
GO:0016491
oxidoreductase activity
GO:0050661
NADP binding
Biological Process
GO:0006730
one-carbon metabolic process
GO:0046452
dihydrofolate metabolic process
GO:0046654
tetrahydrofolate biosynthetic process
GO:0046655
folic acid metabolic process
Cellular Component
GO:0005739
mitochondrion
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1aoe
,
PDBe:1aoe
,
PDBj:1aoe
PDBsum
1aoe
PubMed
9374515
UniProt
P22906
|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)
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