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 N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid Ligand Info
Canonical SMILES CC1=C(C2=C(S1)N=C(NC2=O)N)SC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI 1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1
InChIKey XZCPGLYOPFIZBL-NSHDSACASA-N
PubChem Compound ID 11248226
Drug Binding Sites of Target  Top
PDB ID: 3GI2      Human dihydrofolate reductase Q35K mutant inhibitor complex
Method X-ray diffraction Resolution 1.53 Å Mutation Yes [1]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFKRMTTT
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
3.466
VAL8
3.432
ALA9
3.481
LEU22
3.411
ARG28
4.945
GLU30
2.806
PHE31
3.297
ARG32
3.649
TYR33
4.593
PHE34
3.441
LYS35
3.578
Residue
Distance (Å)
THR56
3.631
SER59
4.976
ILE60
3.894
PRO61
4.017
ASN64
2.890
LEU67
3.560
LYS68
4.434
ARG70
2.770
VAL115
3.262
TYR121
3.718
THR136
3.569
PDB ID: 3GHW      Human dihydrofolate reductase inhibitor complex
Method X-ray diffraction Resolution 1.24 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
3.538
VAL8
3.548
ALA9
3.595
LEU22
3.616
ARG28
4.275
GLU30
2.778
PHE31
3.330
ARG32
3.115
TYR33
4.583
PHE34
3.393
GLN35
2.960
Residue
Distance (Å)
THR38
4.960
THR56
3.633
ILE60
3.973
PRO61
4.075
ASN64
2.883
LEU67
3.726
LYS68
4.587
ARG70
2.845
VAL115
3.252
TYR121
3.846
THR136
3.642
References  Top
REF 1 Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual th... J Med Chem. 2009 Aug 13;52(15):4892-902.

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