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 5-Methyl-6-[(2,3,4-Trifluorophenyl)sulfanyl]thieno[2,3-D]pyrimidine-2,4-Diamine Ligand Info
Canonical SMILES CC1=C(SC2=NC(=NC(=C12)N)N)SC3=C(C(=C(C=C3)F)F)F
InChI 1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)
InChIKey HOYROOKWEBIDCA-UHFFFAOYSA-N
PubChem Compound ID 124037103
Drug Binding Sites of Target  Top
PDB ID: 5HSR      Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine
Method X-ray diffraction Resolution 1.21 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
2.678
VAL8
3.231
ALA9
3.415
GLY20
3.376
ASP21
3.195
LEU22
3.392
GLU30
2.597
PHE31
2.401
TYR33
4.658
PHE34
3.307
GLN35
4.790
Residue
Distance (Å)
THR56
4.347
SER59
3.273
ILE60
3.308
PRO61
1.781
ASN64
3.340
LEU67
4.052
VAL115
2.728
GLY116
4.979
TYR121
3.513
THR136
3.644
PDB ID: 5HQY      human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine
Method X-ray diffraction Resolution 1.46 Å Mutation No [2]
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
3.031
VAL8
3.111
ALA9
3.213
GLY20
3.684
ASP21
2.692
LEU22
3.146
GLU30
2.592
PHE31
3.255
TYR33
4.754
PHE34
3.265
Residue
Distance (Å)
THR56
4.402
SER59
3.121
ILE60
3.910
PRO61
2.727
ASN64
3.435
LEU67
3.690
VAL115
2.987
GLY116
4.816
TYR121
3.587
THR136
3.634
PDB ID: 5HSU      Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine
Method X-ray diffraction Resolution 1.46 Å Mutation No [3]
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
2.884
VAL8
3.255
ALA9
3.353
GLY20
3.740
ASP21
2.968
LEU22
3.311
GLU30
2.734
PHE31
3.191
PHE34
3.310
Residue
Distance (Å)
THR56
4.361
SER59
3.347
ILE60
4.283
PRO61
4.196
VAL115
3.072
GLY116
4.922
TYR121
3.612
THR136
3.640
References  Top
REF 1 Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine
REF 2 human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine
REF 3 Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine

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