Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | NADPH | Ligand Info | |||
| Canonical SMILES | C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | ACFIXJIJDZMPPO-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5884 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4M6J Crystal structure of human dihydrofolate reductase (DHFR) bound to NADPH | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [1] |
| PDB Sequence |
SLNCIVAVSQ
12 NMGIGKNGDL22 PWPPLRNEFR32 YFQRMTTTSS42 VEGKQNLVIM52 GKKTWFSIPE 62 KNRPLKGRIN72 LVLSRELKEP82 PQGAHFLSRS92 LDDALKLTEQ102 PELANKVDMV 112 WIVGGSSVYK122 EAMNHPGHLK132 LFVTRIMQDF142 ESDTFFPEID152 LEKYKLLPEY 162 PGVLSDVQEE172 KGIKYKFEVY182 EKND
|
|||||
|
|
ILE7
4.839
VAL8
3.521
ALA9
2.840
ILE16
3.174
GLY17
3.302
LYS18
3.899
GLY20
3.499
ASP21
3.145
LEU22
3.467
TRP24
3.908
GLY53
3.517
LYS54
2.522
LYS55
3.222
THR56
2.636
LEU75
3.162
SER76
2.520
|
|||||
| PDB ID: 3FS6 Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | ||||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [2] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
|
ILE7
4.578
VAL8
3.332
ALA9
2.857
ILE16
2.780
GLY17
3.982
GLY20
3.119
ASP21
3.540
LEU22
3.433
TRP24
4.002
GLY53
3.367
LYS54
2.646
LYS55
3.200
THR56
2.659
SER59
3.588
LEU75
3.065
SER76
2.629
|
|||||
| PDB ID: 2W3B HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686) | ||||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [3] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKN
|
|||||
|
|
ILE7
4.692
VAL8
3.359
ALA9
2.816
ILE16
3.008
GLY17
3.357
LYS18
3.671
ASN19
4.978
GLY20
3.693
ASP21
3.035
LEU22
3.553
TRP24
3.758
GLY53
3.487
LYS54
2.641
LYS55
3.159
THR56
2.741
SER59
3.702
LEU75
3.175
SER76
2.577
|
|||||
| PDB ID: 3F8Y Correlations of Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFKRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.660
VAL8
3.320
ALA9
2.789
ILE16
2.861
GLY17
4.005
GLY20
3.364
ASP21
3.706
LEU22
3.333
TRP24
3.951
GLY53
3.402
LYS54
2.721
LYS55
2.193
THR56
2.589
SER59
3.403
LEU75
3.066
SER76
2.626
|
|||||
| PDB ID: 2W3A HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.682
VAL8
3.297
ALA9
2.912
ILE16
2.934
GLY17
3.583
LYS18
4.015
GLY20
3.592
ASP21
3.324
LEU22
3.590
TRP24
3.939
GLY53
3.460
LYS54
2.814
LYS55
3.173
THR56
2.616
SER59
3.913
LEU75
3.332
SER76
2.781
|
|||||
| PDB ID: 3GI2 Human dihydrofolate reductase Q35K mutant inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | Yes | [5] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFKRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.641
VAL8
3.223
ALA9
2.824
ILE16
2.983
GLY17
3.390
LYS18
3.691
ASN19
4.947
GLY20
3.504
ASP21
3.050
LEU22
3.410
TRP24
3.870
GLY53
3.464
LYS54
2.791
LYS55
3.080
THR56
2.659
SER59
3.691
LEU75
3.152
SER76
2.556
|
|||||
| PDB ID: 2W3M HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND FOLATE | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.671
VAL8
3.379
ALA9
2.926
ILE16
3.064
GLY17
3.474
LYS18
3.842
GLY20
3.548
ASP21
3.113
LEU22
3.575
TRP24
3.902
GLY53
3.437
LYS54
2.712
LYS55
3.212
THR56
2.730
SER59
3.727
LEU75
3.303
SER76
2.703
|
|||||
| PDB ID: 3GYF Human DHFR with Z-isomer in Orthorhombic lattice | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.686
VAL8
3.303
ALA9
2.738
VAL10
4.914
ILE16
2.900
GLY17
3.260
LYS18
3.664
ASN19
4.945
GLY20
3.655
ASP21
3.185
LEU22
3.403
TRP24
3.776
MET52
4.976
GLY53
3.405
LYS54
2.650
LYS55
3.256
THR56
2.638
SER59
3.698
LEU75
3.096
|
|||||
| PDB ID: 3F91 Structural Data for Human Active Site Mutant Enzyme Complexes | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFSRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKFRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.613
VAL8
3.329
ALA9
2.797
ILE16
2.914
GLY17
3.569
LYS18
3.943
ASN19
4.903
GLY20
3.389
ASP21
3.460
LEU22
3.510
TRP24
3.984
GLY53
3.325
LYS54
2.633
LYS55
3.246
THR56
2.574
SER59
3.614
LEU75
3.124
SER76
2.528
|
|||||
| PDB ID: 3F8Z Human Dihydrofolate Reductase Structural Data with Active Site Mutant Enzyme Complexes | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFSRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKSRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.809
VAL8
3.412
ALA9
2.689
ILE16
2.957
GLY17
3.955
GLY20
3.481
ASP21
3.693
LEU22
3.441
TRP24
3.712
GLY53
3.396
LYS54
2.582
LYS55
3.222
THR56
2.568
SER59
3.592
LEU75
3.216
SER76
2.611
|
|||||
| PDB ID: 1YHO Solution structure of human dihydrofolate reductase complexed with trimethoprim and nadph, 25 structures | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [8] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:123 or .A:138 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.973
VAL8
2.944
ALA9
1.940
VAL10
3.406
GLY15
4.301
ILE16
1.944
GLY17
2.142
LYS18
3.678
ASN19
4.335
GLY20
2.137
ASP21
2.994
LEU22
2.647
PRO23
3.602
TRP24
1.717
GLY53
3.196
LYS54
2.261
LYS55
2.627
THR56
2.690
SER59
4.693
VAL74
4.893
|
|||||
| PDB ID: 1KMV HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | ||||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [9] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.781
VAL8
3.415
ALA9
2.677
VAL10
4.842
ILE16
3.006
GLY17
3.243
LYS18
3.609
ASN19
4.799
GLY20
3.171
ASP21
2.862
LEU22
3.589
TRP24
3.399
MET52
4.893
GLY53
3.233
LYS54
2.970
LYS55
3.112
THR56
2.719
SER59
3.239
|
|||||
| PDB ID: 1KMS HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE | ||||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [9] |
| PDB Sequence |
GSLNCIVAVS
11 QNMGIGKNGD21 LPWPPLRNEF31 RYFQRMTTTS41 SVEGKQNLVI51 MGKKTWFSIP 61 EKNRPLKGRI71 NLVLSRELKE81 PPQGAHFLSR91 SLDDALKLTE101 QPELANKVDM 111 VWIVGGSSVY121 KEAMNHPGHL131 KLFVTRIMQD141 FESDTFFPEI151 DLEKYKLLPE 161 YPGVLSDVQE171 EKGIKYKFEV181 YEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.782
VAL8
3.440
ALA9
2.779
VAL10
4.976
ILE16
3.016
GLY17
3.294
LYS18
3.643
ASN19
4.985
GLY20
3.393
ASP21
2.902
LEU22
3.488
TRP24
3.570
GLY53
3.442
LYS54
2.713
LYS55
3.195
THR56
2.687
SER59
3.755
|
|||||
| 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 | [10] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.775
VAL8
3.463
ALA9
2.820
ILE16
2.949
GLY17
3.396
LYS18
3.748
ASN19
4.584
GLY20
3.354
ASP21
3.510
LEU22
3.608
TRP24
3.826
MET52
4.989
GLY53
3.368
LYS54
2.748
LYS55
3.123
THR56
2.746
SER59
3.344
LEU75
3.163
|
|||||
| PDB ID: 3GHW Human dihydrofolate reductase inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [5] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.719
VAL8
3.294
ALA9
2.849
ILE16
3.023
GLY17
3.378
LYS18
3.761
ASN19
4.920
GLY20
3.549
ASP21
3.047
LEU22
3.460
TRP24
3.870
GLY53
3.529
LYS54
2.759
LYS55
3.076
THR56
2.771
SER59
3.716
LEU75
3.197
|
|||||
| PDB ID: 3GHC Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFSRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKSRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.718
VAL8
3.273
ALA9
2.822
ILE16
2.950
GLY17
3.371
LYS18
3.744
ASN19
4.945
GLY20
3.473
ASP21
3.016
LEU22
3.503
TRP24
3.868
GLY53
3.514
LYS54
2.811
LYS55
3.090
THR56
2.698
SER59
3.719
LEU75
3.234
SER76
2.577
|
|||||
| PDB ID: 3GHV Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFKRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKFRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.701
VAL8
3.260
ALA9
2.793
ILE16
2.958
GLY17
3.408
LYS18
3.723
ASN19
4.942
GLY20
3.496
ASP21
2.993
LEU22
3.467
TRP24
3.839
GLY53
3.485
LYS54
2.843
LYS55
3.094
THR56
2.699
SER59
3.744
LEU75
3.143
SER76
2.595
|
|||||
| PDB ID: 3NTZ Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [11] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.743
VAL8
3.298
ALA9
2.853
ILE16
2.935
GLY17
3.293
LYS18
3.762
ASN19
4.923
GLY20
3.519
ASP21
3.077
LEU22
3.500
TRP24
3.760
GLY53
3.459
LYS54
2.803
LYS55
3.126
THR56
2.647
SER59
3.743
LEU75
3.150
SER76
2.560
|
|||||
| PDB ID: 3NU0 Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [11] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.758
VAL8
3.340
ALA9
2.841
ILE16
2.967
GLY17
3.344
LYS18
3.737
GLY20
3.507
ASP21
3.004
LEU22
3.554
TRP24
3.844
GLY53
3.555
LYS54
2.792
LYS55
3.134
THR56
2.730
SER59
3.734
LEU75
3.135
SER76
2.595
|
|||||
| PDB ID: 3NXO Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PERNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.687
VAL8
3.337
ALA9
2.791
VAL10
4.982
ILE16
2.850
GLY17
3.349
LYS18
3.812
ASN19
4.869
GLY20
3.405
ASP21
3.499
LEU22
3.681
TRP24
3.758
GLY53
3.423
LYS54
2.748
LYS55
2.548
THR56
2.689
SER59
3.860
LEU75
2.995
|
|||||
| PDB ID: 3NXR Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.741
VAL8
3.268
ALA9
2.868
ILE16
2.812
GLY17
3.335
LYS18
3.872
ASN19
4.963
GLY20
3.540
ASP21
3.488
LEU22
3.349
TRP24
3.756
GLY53
3.449
LYS54
2.786
LYS55
3.076
THR56
2.699
SER59
3.694
LEU75
3.045
|
|||||
| PDB ID: 3NXX Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.696
VAL8
3.317
ALA9
2.832
ILE16
2.951
GLY17
3.415
LYS18
3.810
ASN19
4.794
GLY20
3.474
ASP21
3.389
LEU22
3.499
TRP24
3.905
GLY53
3.520
LYS54
2.718
LYS55
3.153
THR56
2.692
SER59
3.503
LEU75
3.084
SER76
2.609
|
|||||
| PDB ID: 2C2S Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [13] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.642
VAL8
3.363
ALA9
2.811
ILE16
2.947
GLY17
3.489
LYS18
3.856
GLY20
3.496
ASP21
3.282
LEU22
3.661
TRP24
3.963
GLY53
3.479
LYS54
2.637
LYS55
3.155
THR56
2.666
SER59
4.036
LEU75
3.264
|
|||||
| PDB ID: 4KEB Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.661
VAL8
3.385
ALA9
2.791
VAL10
4.985
ILE16
2.949
GLY17
3.499
LYS18
3.870
ASN19
4.897
GLY20
3.485
ASP21
3.126
LEU22
3.599
TRP24
3.828
GLY53
3.458
LYS54
2.913
LYS55
3.113
THR56
2.631
SER59
3.738
|
|||||
| 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 | [15] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.760
VAL8
3.362
ALA9
2.808
VAL10
4.998
ILE16
3.030
GLY17
3.416
LYS18
3.780
GLY20
3.553
ASP21
3.201
LEU22
3.442
TRP24
3.825
MET52
4.999
GLY53
3.304
LYS54
2.723
LYS55
3.141
THR56
2.656
SER59
3.373
LEU75
3.271
|
|||||
| PDB ID: 5HQZ Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [16] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.806
VAL8
3.478
ALA9
2.830
ILE16
2.919
GLY17
3.410
LYS18
3.802
ASN19
4.838
GLY20
3.508
ASP21
3.196
LEU22
3.445
TRP24
3.925
GLY53
3.389
LYS54
2.732
LYS55
3.134
THR56
2.736
SER59
3.540
LEU75
3.171
|
|||||
| 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 | [17] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.690
VAL8
3.363
ALA9
2.749
VAL10
4.961
ILE16
2.992
GLY17
3.410
LYS18
3.799
ASN19
4.973
GLY20
3.529
ASP21
3.154
LEU22
3.542
TRP24
3.768
MET52
4.924
GLY53
3.263
LYS54
2.681
LYS55
3.043
THR56
2.691
SER59
2.917
LEU75
3.079
|
|||||
| PDB ID: 5HUI 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) | ||||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [18] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.750
VAL8
3.433
ALA9
2.819
ILE16
3.088
GLY17
3.442
LYS18
3.730
ASN19
4.942
GLY20
3.547
ASP21
3.047
LEU22
3.523
TRP24
4.070
MET52
4.948
GLY53
3.302
LYS54
2.857
LYS55
3.060
THR56
2.778
SER59
3.615
LEU75
3.131
|
|||||
| PDB ID: 5HVE 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [19] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.750
VAL8
3.487
ALA9
2.885
ILE16
2.979
GLY17
3.384
LYS18
3.723
ASN19
4.752
GLY20
3.229
ASP21
3.513
LEU22
4.289
TRP24
3.823
MET52
4.986
GLY53
3.333
LYS54
2.715
LYS55
3.331
THR56
2.709
SER59
3.533
LEU75
3.130
|
|||||
| PDB ID: 2C2T Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [13] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.657
VAL8
3.339
ALA9
2.811
ILE16
2.951
GLY17
3.497
LYS18
3.847
ASN19
4.962
GLY20
3.422
ASP21
3.025
LEU22
3.559
TRP24
3.954
GLY53
3.474
LYS54
2.634
LYS55
3.220
THR56
2.673
SER59
4.066
LEU75
3.213
|
|||||
| PDB ID: 5HT4 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [20] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.787
VAL8
3.473
ALA9
2.620
VAL10
4.838
ILE16
2.776
GLY17
3.345
LYS18
3.708
ASN19
4.887
GLY20
3.389
ASP21
3.366
LEU22
3.899
TRP24
3.867
GLY53
3.466
LYS54
3.092
LYS55
3.207
THR56
2.847
SER59
3.542
LEU75
3.326
|
|||||
| PDB ID: 5HVB 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [21] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.794
VAL8
3.468
ALA9
2.792
ILE16
3.059
GLY17
3.417
LYS18
3.680
ASN19
4.883
GLY20
3.436
ASP21
3.189
LEU22
3.536
TRP24
3.823
GLY53
3.223
LYS54
2.778
LYS55
3.105
THR56
2.733
SER59
3.257
LEU75
3.219
SER76
2.522
|
|||||
| PDB ID: 4QHV Crystal structure of human dihydrofolate reductase as complex with pyridopyrimidine 22 (N~6~-METHYL-N~6~-[4-(PROPAN-2-YL)PHENYL]PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) | ||||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [22] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.502
VAL8
3.230
ALA9
2.815
VAL10
4.996
ILE16
2.845
GLY17
3.206
LYS18
3.662
ASN19
4.634
GLY20
3.299
ASP21
3.369
LEU22
3.402
TRP24
3.839
GLY53
3.515
LYS54
2.934
LYS55
2.359
THR56
2.785
SER59
3.807
LEU75
3.256
|
|||||
| PDB ID: 4QJC Human dihydrofolate reductase ternary complex with NADPH and inhibitor 26 (N~6~-METHYL-N~6~-(3,4,5-TRIFLUOROPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [22] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.707
VAL8
2.844
ALA9
2.663
ILE16
2.855
GLY17
3.862
LYS18
4.789
ASN19
4.490
GLY20
2.597
ASP21
2.935
LEU22
3.147
TRP24
3.786
GLY53
3.521
LYS54
2.776
LYS55
3.195
THR56
2.451
SER59
3.934
LEU75
3.012
|
|||||
| PDB ID: 5HPB human dihydrofolate reductase complex with NADPH and 5-methyl-6-(phenylthio-4'trifluoromethyl)thieno[2,3-d]pyrimidine-2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [23] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.715
VAL8
3.388
ALA9
2.783
ILE16
3.001
GLY17
3.442
LYS18
3.580
ASN19
4.883
GLY20
3.483
ASP21
3.104
LEU22
3.424
TRP24
3.914
MET52
4.936
GLY53
3.256
LYS54
2.625
LYS55
3.244
THR56
2.755
SER59
3.614
LEU75
3.095
|
|||||
| PDB ID: 3NXT Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.636
VAL8
3.340
ALA9
2.798
ILE16
2.812
GLY17
3.064
LYS18
3.616
ASN19
4.920
GLY20
3.549
ASP21
3.318
LEU22
4.226
TRP24
3.752
GLY53
3.356
LYS54
2.804
LYS55
3.194
THR56
2.802
SER59
4.108
LEU75
3.184
SER76
2.573
|
|||||
| PDB ID: 4KFJ Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.661
VAL8
3.341
ALA9
2.869
ILE16
2.960
GLY17
3.563
LYS18
3.863
ASN19
4.869
GLY20
3.550
ASP21
3.028
LEU22
3.582
TRP24
3.762
GLY53
3.412
LYS54
2.920
LYS55
3.261
THR56
2.636
TRP57
4.976
SER59
3.551
LEU75
3.200
|
|||||
| PDB ID: 3NZD Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five 5-(omega-carboxy(alkyloxy(pyrido[2,3-d]pyrimidine Derivatives | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [24] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.717
VAL8
3.418
ALA9
2.811
ILE16
3.084
GLY17
3.560
LYS18
4.543
ASN19
4.756
GLY20
3.081
ASP21
2.810
LEU22
3.444
TRP24
3.861
GLY53
2.927
LYS54
2.162
LYS55
3.292
THR56
3.197
SER59
3.403
LEU75
2.576
|
|||||
| PDB ID: 4KAK Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.564
VAL8
3.404
ALA9
2.805
ILE16
3.029
GLY17
3.614
LYS18
3.879
GLY20
3.465
ASP21
3.099
LEU22
3.564
TRP24
3.713
GLY53
3.299
LYS54
2.837
LYS55
3.203
THR56
2.624
SER59
3.446
LEU75
3.312
|
|||||
| PDB ID: 4KBN human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.501
VAL8
3.311
ALA9
2.784
ILE16
3.010
GLY17
3.838
LYS18
4.030
ASN19
4.872
GLY20
3.221
ASP21
3.137
LEU22
3.800
TRP24
3.894
GLY53
3.382
LYS54
2.869
LYS55
3.176
THR56
2.565
SER59
4.061
LEU75
3.255
|
|||||
| PDB ID: 6A7E Human dihydrofolate reductase complexed with NADPH and BT2 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [25] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.713
VAL8
3.463
ALA9
2.880
ILE16
2.983
GLY17
3.484
LYS18
3.750
ASN19
4.833
GLY20
3.478
ASP21
3.199
LEU22
3.506
TRP24
3.962
GLY53
3.411
LYS54
2.769
LYS55
3.185
THR56
2.754
SER59
3.687
LEU75
3.108
SER76
2.540
|
|||||
| PDB ID: 1U72 Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrfolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [26] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.831
VAL8
3.504
ALA9
2.601
VAL10
4.768
ILE16
2.976
GLY17
3.449
LYS18
3.781
ASN19
4.875
GLY20
3.257
ASP21
3.227
LEU22
2.917
TRP24
3.565
GLY53
3.441
LYS54
2.807
LYS55
2.949
THR56
2.641
TRP57
4.938
SER59
2.982
|
|||||
| PDB ID: 3NXV Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.615
VAL8
3.203
ALA9
2.695
ILE16
2.811
GLY17
4.012
LYS18
4.866
GLY20
3.179
ASP21
3.318
LEU22
3.461
TRP24
3.702
MET52
4.942
GLY53
3.284
LYS54
2.615
LYS55
3.078
THR56
2.535
SER59
3.060
LEU75
3.114
|
|||||
| PDB ID: 3NXY Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [12] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.719
VAL8
3.240
ALA9
2.689
ILE16
3.044
GLY17
4.096
LYS18
4.494
ASN19
4.418
GLY20
2.787
ASP21
3.467
LEU22
3.241
PRO23
4.986
TRP24
3.583
GLY53
3.469
LYS54
2.671
LYS55
2.859
THR56
2.518
SER59
3.488
LEU75
3.271
|
|||||
| PDB ID: 5HT5 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [27] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.721
VAL8
3.376
ALA9
2.717
VAL10
4.970
ILE16
2.831
GLY17
3.577
LYS18
3.884
ASN19
4.792
GLY20
3.301
ASP21
3.351
LEU22
3.530
TRP24
3.921
MET52
4.995
GLY53
3.267
LYS54
2.667
LYS55
3.256
THR56
2.617
SER59
3.662
LEU75
3.224
|
|||||
| PDB ID: 3L3R Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [28] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFKRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.736
VAL8
3.276
ALA9
2.699
VAL10
4.906
ILE16
2.853
GLY17
3.269
LYS18
3.753
ASN19
4.765
GLY20
3.367
ASP21
3.374
LEU22
3.563
TRP24
3.672
GLY53
3.458
LYS54
2.669
LYS55
3.084
THR56
2.513
SER59
3.726
LEU75
3.219
|
|||||
| PDB ID: 4DDR Human dihydrofolate reductase complexed with NADPH and P218 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [29] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.805
VAL8
3.153
ALA9
2.744
VAL10
4.928
ILE16
2.959
GLY17
3.558
LYS18
3.645
ASN19
4.745
GLY20
3.346
ASP21
3.358
LEU22
3.876
TRP24
3.757
MET52
4.967
GLY53
3.340
LYS54
2.718
LYS55
3.223
THR56
2.690
SER59
3.472
LEU75
3.060
|
|||||
| PDB ID: 6A7C Human dihydrofolate reductase complexed with NADPH and BT1 | ||||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [25] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.696
VAL8
3.413
ALA9
2.751
VAL10
4.992
ILE16
2.896
GLY17
3.412
LYS18
3.781
ASN19
4.577
GLY20
3.350
ASP21
3.420
LEU22
3.507
TRP24
3.925
MET52
4.945
GLY53
3.311
LYS54
2.926
LYS55
3.198
THR56
2.606
SER59
3.630
LEU75
3.116
|
|||||
| PDB ID: 1BOZ STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [30] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 GRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.986
VAL8
3.496
ALA9
2.629
VAL10
4.885
ILE16
3.037
GLY17
3.323
LYS18
3.636
GLY20
3.422
ASP21
3.405
LEU22
3.432
TRP24
3.773
GLY53
3.587
LYS54
2.930
LYS55
3.193
THR56
2.674
SER59
3.443
LEU75
2.910
|
|||||
| PDB ID: 1HFP COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [31] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 GRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.940
VAL8
3.514
ALA9
2.784
ILE16
2.954
GLY17
3.341
LYS18
3.712
ASN19
4.869
GLY20
3.524
ASP21
3.278
LEU22
3.266
TRP24
3.793
GLY53
3.428
LYS54
2.948
LYS55
3.276
THR56
2.782
SER59
3.428
LEU75
3.255
SER76
2.424
|
|||||
| PDB ID: 1HFQ COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [31] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 SRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
3.508
ALA9
2.644
VAL10
4.871
ILE16
3.009
GLY17
3.299
LYS18
3.784
ASN19
4.723
GLY20
3.556
ASP21
3.286
LEU22
3.450
TRP24
3.743
GLY53
3.309
LYS54
2.763
LYS55
3.234
THR56
2.732
SER59
3.215
LEU75
3.084
SER76
2.642
|
|||||
| PDB ID: 1HFR COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [31] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.981
VAL8
3.540
ALA9
2.915
ILE16
2.852
GLY17
3.556
LYS18
3.843
ASN19
4.946
GLY20
3.467
ASP21
3.237
LEU22
2.965
TRP24
3.972
GLY53
3.498
LYS54
2.819
LYS55
3.502
THR56
2.915
SER59
3.211
LEU75
3.175
|
|||||
| 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 | [32] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
3.477
ALA9
2.632
VAL10
4.826
ILE16
2.780
GLY17
3.148
LYS18
3.491
ASN19
4.826
GLY20
3.293
ASP21
3.232
LEU22
3.902
TRP24
3.561
GLY53
3.652
LYS54
2.884
LYS55
3.039
THR56
2.760
SER59
3.202
LEU75
2.885
|
|||||
| PDB ID: 1DLR METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [33] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DFPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.997
VAL8
3.596
ALA9
2.686
VAL10
4.915
ILE16
2.982
GLY17
3.070
LYS18
3.615
GLY20
3.684
ASP21
3.126
PHE22
3.283
TRP24
3.651
MET52
4.999
GLY53
3.378
LYS54
3.057
LYS55
3.364
THR56
2.810
SER59
3.498
|
|||||
| PDB ID: 1DLS METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [33] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DYPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
3.679
ALA9
2.772
ILE16
2.923
GLY17
3.372
LYS18
3.750
ASN19
4.898
GLY20
3.585
ASP21
3.315
TYR22
4.000
TRP24
3.489
GLY53
3.345
LYS54
2.801
LYS55
3.207
THR56
2.748
SER59
3.103
LEU75
3.207
SER76
2.571
|
|||||
| PDB ID: 6DE4 Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [34] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.561
VAL8
3.204
ALA9
2.671
ILE16
3.063
GLY17
3.609
LYS18
3.877
ASN19
4.990
GLY20
3.386
ASP21
3.591
LEU22
3.548
TRP24
3.861
GLY53
3.458
LYS54
2.854
LYS55
2.963
THR56
2.576
SER59
3.501
LEU75
3.472
|
|||||
| PDB ID: 1OHJ HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [35] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
3.866
ALA9
3.092
ILE16
3.043
GLY17
3.568
LYS18
3.876
ASN19
4.626
GLY20
3.063
ASP21
2.614
LEU22
3.162
TRP24
3.662
GLY53
3.687
LYS54
2.300
LYS55
2.576
THR56
2.614
SER59
3.537
LEU75
3.482
|
|||||
| PDB ID: 1OHK HUMAN DIHYDROFOLATE REDUCTASE, ORTHORHOMBIC (P21 21 21) CRYSTAL FORM | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [35] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.892
VAL8
3.595
ALA9
2.749
ILE16
2.816
GLY17
3.025
LYS18
3.278
ASN19
4.867
GLY20
3.636
ASP21
2.381
LEU22
3.957
PRO23
4.659
TRP24
3.305
GLY53
2.647
LYS54
2.301
LYS55
2.982
THR56
2.663
TRP57
4.989
SER59
3.679
|
|||||
| PDB ID: 4KD7 Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine | ||||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE7
4.348
VAL8
3.172
ALA9
2.525
VAL10
4.883
ILE16
2.988
GLY17
3.808
LYS18
3.942
ASN19
4.792
GLY20
3.265
ASP21
3.137
LEU22
3.646
TRP24
3.641
GLY53
3.482
LYS54
3.129
LYS55
3.179
THR56
2.402
SER59
3.833
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Divergent evolution of protein conformational dynamics in dihydrofolate reductase. Nat Struct Mol Biol. 2013 Nov;20(11):1243-9. | ||||
| REF 2 | Correlations of inhibitor kinetics for Pneumocystis jirovecii and human dihydrofolate reductase with structural data for human active site mutant enzyme complexes. Biochemistry. 2009 Mar 3;48(8):1702-11. | ||||
| REF 3 | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686) | ||||
| REF 4 | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM | ||||
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| REF 6 | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND FOLATE | ||||
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| REF 10 | Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 11 | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg Med Chem. 2011 Jun 1;19(11):3585-94. | ||||
| REF 12 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr D Biol Crystallogr. 2010 Dec;66(Pt 12):1271-7. | ||||
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| REF 14 | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase. Biochemistry. 2013 Oct 15;52(41):7318-26. | ||||
| REF 15 | human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 16 | Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 17 | Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 18 | 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) | ||||
| REF 19 | 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | ||||
| REF 20 | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||
| REF 21 | 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | ||||
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| REF 27 | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||
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| REF 29 | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target. Proc Natl Acad Sci U S A. 2012 Oct 16;109(42):16823-8. | ||||
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| REF 31 | Comparison of ternary crystal complexes of F31 variants of human dihydrofolate reductase with NADPH and a classical antitumor furopyrimidine. Anticancer Drug Des. 1998 Jun;13(4):307-15. | ||||
| REF 32 | 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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| REF 34 | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol. 2019 Jun 20;26(6):781-791.e6. | ||||
| REF 35 | Comparison of two independent crystal structures of human dihydrofolate reductase ternary complexes reduced with nicotinamide adenine dinucleotide phosphate and the very tight-binding inhibitor PT523. Biochemistry. 1997 Nov 11;36(45):13897-903. | ||||
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