Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T17345 Target Info
Target Name Dihydrofolate reductase (DHFR)
Synonyms DYR; DHFRP1
Target Type Successful Target
Gene Name DHFR
Biochemical Class CH-NH donor oxidoreductase
UniProt ID
DYR_HUMAN
Ligand General Information  Top
Ligand Name 2,4-Diamino-5-methyl-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]pyrido[2,3-D]pyrimidine Ligand Info
Canonical SMILES CC1=C2C(=NC(=NC2=NC=C1CN(C)C3=CC(=C(C(=C3)OC)OC)OC)N)N
InChI 1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
InChIKey PEGMMEYCSOZKIT-UHFFFAOYSA-N
PubChem Compound ID 447815
Drug Binding Sites of Target  Top
PDB ID: 1PD8      Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFQRMTTT
40
SSVEGKQNLV
50

IMGKKTWFSI
60
PEKNRPLKGR
70
INLVLSRELK
80
EPPQGAHFLS
90
RSLDDALKLT
100

EQPELANKVD
110
MVWIVGGSSV
120
YKEAMNHPGH
130
LKLFVTRIMQ
140
DFESDTFFPE
150

IDLEKYKLLP
160
EYPGVLSDVQ
170
EEKGIKYKFE
180
VYEKND
Residue
Distance (Å)
ILE7
2.980
VAL8
3.362
ALA9
3.561
ASP21
4.876
LEU22
3.840
GLU30
2.722
PHE31
3.457
PHE34
3.454
GLN35
3.394
THR56
3.976
Residue
Distance (Å)
SER59
3.893
ILE60
3.924
PRO61
3.567
ASN64
3.338
LEU67
3.548
VAL115
3.078
GLY116
4.964
TYR121
3.578
THR136
3.697
PDB ID: 1PD9      Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine antifolate Complex with Human Dihydrofolate Reductase
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFQRMTTT
40
SSVEGKQNLV
50

IMGKKTWFSI
60
PEKNRPLKGR
70
INLVLSRELK
80
EPPQGAHFLS
90
RSLDDALKLT
100

EQPELANKVD
110
MVWIVGGSSV
120
YKEAMNHPGH
130
LKLFVTRIMQ
140
DFESDTFFPE
150

IDLEKYKLLP
160
EYPGVLSDVQ
170
EEKGIKYKFE
180
VYEKND
Residue
Distance (Å)
ILE7
3.129
VAL8
3.396
ALA9
3.732
LEU22
3.669
GLU30
2.677
PHE31
3.138
PHE34
3.388
GLN35
4.323
THR56
4.034
Residue
Distance (Å)
SER59
3.843
ILE60
4.248
PRO61
3.375
ASN64
2.958
LEU67
4.010
VAL115
3.144
TYR121
3.480
THR136
3.755
References  Top
REF 1 Analysis of three crystal structure determinations of a 5-methyl-6-N-methylanilino pyridopyrimidine antifolate complex with human dihydrofolate reductase. Acta Crystallogr D Biol Crystallogr. 2003 Sep;59(Pt 9):1603-9.

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