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 (2r,6s)-6-{[methyl(3,4,5-Trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-Hexahydroquinazoline-2,4-Diamine Ligand Info
Canonical SMILES CN(CC1CCC2=C(C1)C(=NC(N2)N)N)C3=CC(=C(C(=C3)OC)OC)OC
InChI 1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChIKey JJWPLCQODKLEHY-JEOXALJRSA-N
PubChem Compound ID 46937168
Drug Binding Sites of Target  Top
PDB ID: 1S3V      Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry
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
2.920
VAL8
3.339
ALA9
3.620
ASP21
3.231
LEU22
3.736
GLU30
2.719
PHE31
3.590
TYR33
4.510
PHE34
3.497
GLN35
3.637
Residue
Distance (Å)
THR56
4.913
SER59
3.741
ILE60
3.964
PRO61
3.430
ASN64
3.222
LEU67
3.801
VAL115
2.917
GLY116
4.950
TYR121
3.578
THR136
3.534
PDB ID: 1S3U      Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry
Method X-ray diffraction Resolution 2.50 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
3.133
VAL8
3.362
ALA9
3.431
LEU22
3.890
GLU30
2.652
PHE31
2.878
PHE34
3.346
GLN35
3.910
Residue
Distance (Å)
SER59
4.077
ILE60
3.925
PRO61
3.437
ASN64
3.014
LEU67
3.537
VAL115
3.368
TYR121
3.584
THR136
3.616
References  Top
REF 1 Structure determination of tetrahydroquinazoline antifolates in complex with human and Pneumocystis carinii dihydrofolate reductase: correlations between enzyme selectivity and stereochemistry. Acta Crystallogr D Biol Crystallogr. 2004 Apr;60(Pt 4):646-55.

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