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-6-[N-(3',4',5'-trimethoxybenzyl)-N-methylamino]pyrido[2,3-D]pyrimidine Ligand Info
Canonical SMILES CN(CC1=CC(=C(C(=C1)OC)OC)OC)C2=CC3=C(N=C(N=C3N=C2)N)N
InChI 1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
InChIKey PUOZHLHNKHRTOW-UHFFFAOYSA-N
PubChem Compound ID 447229
Drug Binding Sites of Target  Top
PDB ID: 1MVT      Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase
Method X-ray diffraction Resolution 1.80 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
2.697
VAL8
3.441
ALA9
3.605
ASP21
3.164
LEU22
3.623
GLU30
2.775
PHE31
3.510
TYR33
4.500
PHE34
3.600
GLN35
4.033
Residue
Distance (Å)
THR56
3.718
SER59
3.736
ILE60
3.725
PRO61
3.588
ASN64
3.352
LEU67
3.750
VAL115
3.112
TYR121
3.452
THR136
3.447
PDB ID: 1MVS      Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase
Method X-ray diffraction Resolution 1.90 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
2.695
VAL8
3.498
ALA9
3.721
ASP21
4.739
LEU22
4.081
GLU30
2.770
PHE31
3.600
TYR33
4.926
PHE34
3.446
GLN35
3.928
Residue
Distance (Å)
THR56
3.842
SER59
3.657
ILE60
3.182
PRO61
3.544
ASN64
3.422
LEU67
3.286
VAL115
3.309
TYR121
3.335
THR136
3.494
References  Top
REF 1 Analysis of two polymorphic forms of a pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolate binary complex with human dihydrofolate reductase. Acta Crystallogr D Biol Crystallogr. 2003 Apr;59(Pt 4):654-61.

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