Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Folic acid | Ligand Info | |||||
| Structure Description | 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) | PDB:2W3B | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [1] |
| 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
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ILE7
3.363
VAL8
3.620
ALA9
3.609
LEU22
3.934
ARG28
4.531
GLU30
2.533
PHE31
3.622
ARG32
3.615
TYR33
4.502
PHE34
3.351
GLN35
0.860
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Trimethoprim | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM | PDB:2W3A | ||||
| Method | X-ray diffraction | Resolution | 1.50 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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Methotrexate | Ligand Info | |||||
| Structure Description | Crystal structure of a methotrexate-resistant mutant of human dihydrofolate reductase | PDB:3EIG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 RRYFERMTTT40 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 .MTX or .MTX2 or .MTX3 or :3MTX;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:38 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:116 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
2.909
VAL8
3.452
ALA9
3.635
ASP21
3.899
LEU22
3.720
ARG28
4.108
GLU30
2.656
ARG31
3.454
ARG32
3.246
TYR33
4.689
PHE34
3.510
GLU35
3.140
THR38
4.893
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Piritrexim | Ligand Info | |||||
| Structure Description | Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrofolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH | PDB:1U71 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DRPWPPLRNE30 FRYFQRMTTT40 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 .MXA or .MXA2 or .MXA3 or :3MXA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Talotrexin | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM | PDB:1OHJ | ||||
| Method | X-ray diffraction | Resolution | 2.50 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
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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 .COP or .COP2 or .COP3 or :3COP;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:38 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:70 or .A:115 or .A:116 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
2.747
VAL8
3.676
ALA9
3.729
LEU22
3.886
ARG28
3.875
GLU30
2.598
PHE31
3.140
ARG32
4.417
PHE34
3.296
GLN35
2.590
THR38
4.635
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and folate | PDB:4M6K | ||||
| Method | X-ray diffraction | Resolution | 1.40 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
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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 .NAP or .NAP2 or .NAP3 or :3NAP;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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
4.735
VAL8
3.276
ALA9
2.815
ILE16
2.929
GLY17
3.412
LYS18
3.789
GLY20
3.586
ASP21
3.128
LEU22
3.439
TRP24
3.831
GLY53
3.443
LYS54
2.779
LYS55
3.101
THR56
2.709
SER59
3.730
LEU75
3.269
SER76
2.604
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADPH | Ligand Info | |||||
| Structure Description | 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 | PDB:1KMV | ||||
| Method | X-ray diffraction | Resolution | 1.05 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
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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: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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: SRI-9662 | Ligand Info | |||||
| Structure Description | 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 | PDB:1KMV | ||||
| Method | X-ray diffraction | Resolution | 1.05 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
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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 .LII or .LII2 or .LII3 or :3LII;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SRI-9439 | Ligand Info | |||||
| Structure Description | 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 | PDB:1KMS | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [7] |
| 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
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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 .LIH or .LIH2 or .LIH3 or :3LIH;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: P-218 | Ligand Info | |||||
| Structure Description | Human dihydrofolate reductase complexed with NADPH and P218 | PDB:4DDR | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | 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
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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 .MMV or .MMV2 or .MMV3 or :3MMV;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:26 or .A:27 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Furo[2,3d]Pyrimidine antifolate | Ligand Info | |||||
| Structure Description | COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | PDB:1HFP | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [9] |
| 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
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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 .MOT or .MOT2 or .MOT3 or :3MOT;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
3.122
VAL8
3.370
ALA9
3.707
LEU22
3.842
ARG28
4.361
GLU30
2.695
GLY31
3.211
ARG32
3.700
TYR33
4.729
PHE34
3.351
GLN35
3.529
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2,4-Diamino-5-[2-Methoxy-5-(4-Carboxybutyloxy)benzyl]pyrimidine | Ligand Info | |||||
| Structure Description | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | PDB:3FS6 | ||||
| Method | X-ray diffraction | Resolution | 1.23 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
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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 .DH1 or .DH12 or .DH13 or :3DH1;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:38 or .A:56 or .A:59 or .A:60 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-{[(2,5-Diethoxyphenyl)amino]methyl}-5-Methylpyrido[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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) | PDB:2W3B | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [1] |
| 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
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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 .VG9 or .VG92 or .VG93 or :3VG9;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(hydroxymethyl)amino]benzoyl]amino]pentanedioic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate | PDB:5SDB | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [11] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .G3V or .G3V2 or .G3V3 or :3G3V;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:17 or .A:22 or .A:23 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:39 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:69 or .A:71 or .A:116 or .A:122 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE8
3.595
VAL9
3.617
ALA10
3.517
ILE17
4.908
ASP22
4.919
LEU23
3.294
GLU31
2.755
PHE32
3.496
ARG33
4.572
TYR34
4.651
PHE35
3.287
GLN36
3.185
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2,4-Pyrimidinediamine, 6-hexyl-5-phenyl- | Ligand Info | |||||
| Structure Description | Human dihydrofolate reductase complexed with P39 | PDB:7XI7 | ||||
| Method | X-ray diffraction | Resolution | 1.65 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
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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 .4RI or .4RI2 or .4RI3 or :34RI;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(1z)-2-(2-Methoxyphenyl)prop-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Human DHFR with Z-isomer in Orthorhombic lattice | PDB:3GYF | ||||
| Method | X-ray diffraction | Resolution | 1.70 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
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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 .51P or .51P2 or .51P3 or :351P;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-{2-[(6s)-2-Amino-4-Oxo-1,4,5,6,7,8-Hexahydropyrido[2,3-D]pyrimidin-6-Yl]ethyl}benzoyl)-L-Glutamic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid | PDB:4M6L | ||||
| Method | X-ray diffraction | Resolution | 1.70 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
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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 .21V or .21V2 or .21V3 or :321V;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:38 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735 | PDB:5SD7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .I0E or .I0E2 or .I0E3 or :3I0E;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:21 or .A:22 or .A:23 or .A:31 or .A:32 or .A:34 or .A:35 or .A:36 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,4-Diamino-6-[N-(3',4',5'-trimethoxybenzyl)-N-methylamino]pyrido[2,3-D]pyrimidine | Ligand Info | |||||
| Structure Description | Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase | PDB:1MVT | ||||
| Method | X-ray diffraction | Resolution | 1.80 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
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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 .DTM or .DTM2 or .DTM3 or :3DTM;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) | PDB:5SD8 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [16] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .HJI or .HJI2 or .HJI3 or :3HJI;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:21 or .A:22 or .A:23 or .A:31 or .A:32 or .A:34 or .A:35 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) | PDB:5SD8 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [16] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .I6J or .I6J2 or .I6J3 or :3I6J;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:21 or .A:22 or .A:23 or .A:31 or .A:32 or .A:34 or .A:35 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096 | PDB:5SD9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [17] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .HZU or .HZU2 or .HZU3 or :3HZU;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:21 or .A:22 or .A:23 or .A:31 or .A:32 or .A:34 or .A:35 or .A:36 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892 | PDB:5SD6 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [18] |
| PDB Sequence |
MVGSLNCIVA
10 VSQNMGIGKN20 GDLPWPPLRN30 EFRYFQRMTT40 TSSVEGKQNL50 VIMGKKTWFS 60 IPEKNRPLKG70 RINLVLSREL80 KEPPQGAHFL90 SRSLDDALKL100 TEQPELANKV 110 DMVWIVGGSS120 VYKEAMNHPG130 HLKLFVTRIM140 QDFESDTFFP150 EIDLEKYKLL 160 PEYPGVLSDV170 QEEKGIKYKF180 EVYEKND
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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 .HXV or .HXV2 or .HXV3 or :3HXV;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:22 or .A:23 or .A:27 or .A:31 or .A:32 or .A:34 or .A:35 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774 | PDB:5SDA | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [19] |
| PDB Sequence |
VGSLNCIVAV
11 SQNMGIGKNG21 DLPWPPLRNE31 FRYFQRMTTT41 SSVEGKQNLV51 IMGKKTWFSI 61 PEKNRPLKGR71 INLVLSRELK81 EPPQGAHFLS91 RSLDDALKLT101 EQPELANKVD 111 MVWIVGGSSV121 YKEAMNHPGH131 LKLFVTRIMQ141 DFESDTFFPE151 IDLEKYKLLP 161 EYPGVLSDVQ171 EEKGIKYKFE181 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 .GI6 or .GI62 or .GI63 or :3GI6;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:22 or .A:23 or .A:31 or .A:32 or .A:34 or .A:35 or .A:36 or .A:57 or .A:60 or .A:61 or .A:62 or .A:65 or .A:68 or .A:116 or .A:117 or .A:122 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,4-Diamino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-1-ium | Ligand Info | |||||
| Structure Description | Solution structure of human dihydrofolate reductase complexed with trimethoprim and nadph, 25 structures | PDB:1YHO | ||||
| Method | Solution NMR | Resolution | N.A. | 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
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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 .TRR or .TRR2 or .TRR3 or :3TRR;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:24 or .A:30 or .A:31 or .A:34 or .A:35 or .A:52 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:70 or .A:114 or .A:115 or .A:116 or .A:121 or .A:136 or .A:179; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
2.238
VAL8
2.233
ALA9
2.023
GLY20
4.084
ASP21
3.471
LEU22
2.141
TRP24
3.586
GLU30
2.243
PHE31
2.246
PHE34
2.578
GLN35
3.453
MET52
2.926
THR56
3.275
|
|||||
| Ligand Name: 5-Methyl-6-[(2,3,4-Trifluorophenyl)sulfanyl]thieno[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | PDB:5HSR | ||||
| Method | X-ray diffraction | Resolution | 1.21 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
|
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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 .63Y or .63Y2 or .63Y3 or :363Y;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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 | |||||
| Structure Description | Human dihydrofolate reductase inhibitor complex | PDB:3GHW | ||||
| Method | X-ray diffraction | Resolution | 1.24 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
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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 .GHW or .GHW2 or .GHW3 or :3GHW;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:38 or .A:56 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-({4-[(2-Amino-6-Ethyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidin-5-Yl)sulfanyl]phenyl}carbonyl)-L-Glutamic Acid | Ligand Info | |||||
| Structure Description | 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 | PDB:3GHC | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [22] |
| 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
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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 .GHC or .GHC2 or .GHC3 or :3GHC;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2s)-2-(5-{[(2-Amino-4-Oxo-3,4-Dihydro[1]benzothieno[2,3-D]pyrimidin-5-Yl)methyl]amino}-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)pentanedioic Acid | Ligand Info | |||||
| Structure Description | 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 | PDB:3NU0 | ||||
| Method | X-ray diffraction | Resolution | 1.35 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
|
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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 .3TU or .3TU2 or .3TU3 or :33TU;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-[(1e)-2-(2-Methoxyphenyl)-4-Methylpent-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:3NXR | ||||
| Method | X-ray diffraction | Resolution | 1.35 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
|
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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 .D2D or .D2D2 or .D2D3 or :3D2D;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-[(1z)-2-(2-Methoxyphenyl)-3-Methylbut-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:3NXO | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [24] |
| 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
|
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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 .D2B or .D2B2 or .D2B3 or :3D2B;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:52 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-{[(2,5-Dichlorophenyl)amino]methyl}pyrido[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | hDHFR-OAG binary complex | PDB:4G95 | ||||
| Method | X-ray diffraction | Resolution | 1.35 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
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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 .OAG or .OAG2 or .OAG3 or :3OAG;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:59 or .A:60 or .A:61 or .A:64 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(4-{[(2-Amino-4-Oxo-3,4-Dihydro[1]benzothieno[2,3-D]pyrimidin-5-Yl)methyl]amino}phenyl)carbonyl]-L-Glutamic Acid | Ligand Info | |||||
| Structure Description | 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 | PDB:3NTZ | ||||
| Method | X-ray diffraction | Resolution | 1.35 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
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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 .3TZ or .3TZ2 or .3TZ3 or :33TZ;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:38 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
3.497
VAL8
3.405
ALA9
3.653
LEU22
3.814
GLU30
2.819
PHE31
3.659
ARG32
3.887
TYR33
4.721
PHE34
3.341
GLN35
3.000
THR38
4.954
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| Ligand Name: 6-Ethyl-5-{(3s)-3-[3-(Isoquinolin-5-Yl)-5-Methoxyphenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:4KEB | ||||
| Method | X-ray diffraction | Resolution | 1.45 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
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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 .1QZ or .1QZ2 or .1QZ3 or :31QZ;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:24 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:70 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-6-[3-(trifluoromethoxy)phenyl]sulfanylthieno[2,3-d]pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | PDB:5HVE | ||||
| Method | X-ray diffraction | Resolution | 1.46 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
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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 .65Q or .65Q2 or .65Q3 or :365Q;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:23 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-6-{[4-(Trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | PDB:5HQZ | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [28] |
| 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
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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 .64J or .64J2 or .64J3 or :364J;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~6~-Methyl-N~6~-[4-(Trifluoromethoxy)phenyl]pyrido[3,2-D]pyrimidine-2,4,6-Triamine | Ligand Info | |||||
| Structure Description | 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) | PDB:5HUI | ||||
| Method | X-ray diffraction | Resolution | 1.46 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
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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 .65N or .65N2 or .65N3 or :365N;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-6-(Naphthalen-1-Ylsulfanyl)thieno[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | PDB:5HVB | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [30] |
| 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
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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 .65O or .65O2 or .65O3 or :365O;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Ethyl-6-[(3-Methoxyphenyl)sulfanyl]-5-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | PDB:5HT4 | ||||
| Method | X-ray diffraction | Resolution | 1.60 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
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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 .65J or .65J2 or .65J3 or :365J;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:34 or .A:56 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~6~-Methyl-N~6~-[4-(Propan-2-Yl)phenyl]pyrido[2,3-D]pyrimidine-2,4,6-Triamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4QHV | ||||
| Method | X-ray diffraction | Resolution | 1.61 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
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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 .IXF or .IXF2 or .IXF3 or :3IXF;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)pyrido[2,3-D]pyrimidine-2,4,6-Triamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4QJC | ||||
| Method | X-ray diffraction | Resolution | 1.62 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
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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 .IXE or .IXE2 or .IXE3 or :3IXE;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-6-{[4-(Trifluoromethyl)phenyl]sulfanyl}thieno[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | human dihydrofolate reductase complex with NADPH and 5-methyl-6-(phenylthio-4'trifluoromethyl)thieno[2,3-d]pyrimidine-2,4-diamine | PDB:5HPB | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [33] |
| 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
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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 .63W or .63W2 or .63W3 or :363W;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(E)-2-Cyclopropyl-2-(2-Methoxyphenyl)ethenyl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:3NXT | ||||
| Method | X-ray diffraction | Resolution | 1.70 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
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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 .D2E or .D2E2 or .D2E3 or :3D2E;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:52 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Ethyl-5-{3-[3-(Isoquinolin-5-Yl)-5-Methoxyphenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:4KFJ | ||||
| Method | X-ray diffraction | Resolution | 1.76 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
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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 .1R0 or .1R02 or .1R03 or :31R0;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:70 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r,6s)-6-{[methyl(3,4,5-Trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-Hexahydroquinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry | PDB:1S3V | ||||
| Method | X-ray diffraction | Resolution | 1.80 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
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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 .TQD or .TQD2 or .TQD3 or :3TQD;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-({5-[(2,4-Diaminopteridin-6-Yl)methyl]-5h-Dibenzo[b,F]azepin-2-Yl}oxy)butanoic Acid | Ligand Info | |||||
| Structure Description | Human dihydrofolate reductase binary complex with PT684 | PDB:3S7A | ||||
| Method | X-ray diffraction | Resolution | 1.80 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
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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 .684 or .6842 or .6843 or :3684;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:28 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-Ethyl-5-{(3r)-3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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) | PDB:4KAK | ||||
| Method | X-ray diffraction | Resolution | 1.80 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
|
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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 .06U or .06U2 or .06U3 or :306U;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 5-{2-[(2,4-Diamino-5-Methylpyrido[2,3-D]pyrimidin-6-Yl)methyl]-4-Methoxyphenoxy}pentanoate | Ligand Info | |||||
| Structure Description | 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 | PDB:3NZD | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [36] |
| 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
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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 .D2Q or .D2Q2 or .D2Q3 or :3D2Q;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:16 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Ethyl-5-{3-[3-(Pyrimidin-5-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine | PDB:4KBN | ||||
| Method | X-ray diffraction | Resolution | 1.84 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
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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 .25U or .25U2 or .25U3 or :325U;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(4-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Human dihydrofolate reductase complexed with NADPH and BT2 | PDB:6A7E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [37] |
| 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
|
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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 .9QR or .9QR2 or .9QR3 or :39QR;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:26 or .A:27 or .A:28 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(1e)-2-(2-Methoxyphenyl)hex-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:3NXV | ||||
| Method | X-ray diffraction | Resolution | 1.90 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
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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 .D2F or .D2F2 or .D2F3 or :3D2F;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:52 or .A:56 or .A:59 or .A:60 or .A:61 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(1e,3r)-2-(2-Methoxyphenyl)-3-Methylpent-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:3NXY | ||||
| Method | X-ray diffraction | Resolution | 1.90 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
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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 .D2H or .D2H2 or .D2H3 or :3D2H;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:52 or .A:56 or .A:59 or .A:60 or .A:61 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(Octahydro-1H-indol-1-ylmethyl)decahydroquinazoline-2,4-diamine | Ligand Info | |||||
| Structure Description | Structure Determination of Tetrahydroquinazoline Antifoaltes in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry | PDB:1S3W | ||||
| Method | X-ray diffraction | Resolution | 1.90 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
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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 .TQT or .TQT2 or .TQT3 or :3TQT;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:59 or .A:60 or .A:61 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[(4-Methoxyphenyl)sulfanyl]-5,7-Dimethyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | PDB:5HT5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [38] |
| 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
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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 .65H or .65H2 or .65H3 or :365H;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(3-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Human dihydrofolate reductase complexed with NADPH and BT1 | PDB:6A7C | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [37] |
| 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
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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 .9QO or .9QO2 or .9QO3 or :39QO;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:28 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,4-Diamino-5-methyl-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]pyrido[2,3-D]pyrimidine | Ligand Info | |||||
| Structure Description | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase | PDB:1PD8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [39] |
| 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
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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 .CO4 or .CO42 or .CO43 or :3CO4;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:31 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N6-(2,5-Dimethoxy-benzyl)-N6-methyl-pyrido[2,3-D]pyrimidine-2,4,6-triamine | Ligand Info | |||||
| Structure Description | 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 | PDB:1BOZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [40] |
| 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
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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 .PRD or .PRD2 or .PRD3 or :3PRD;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:21 or .A:22 or .A:30 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Deazafolic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURES OF RECOMBINANT HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 5-DEAZOFOLATE | PDB:2DHF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [41] |
| PDB Sequence |
LNCIVAVSQN
13 MGIGKNGDLP23 WPPLRNEFRY33 FQRMTTTSSV43 EGKQNLVIMG53 KKTWFSIPEK 63 NRPLKGRINL73 VLSRELKEPP83 QGAHFLSRSL93 DDALKLTEQP103 ELANKVDMVW 113 IVGGSSVYKE123 AMNHPGHLKL133 FVTRIMQDFE143 SDTFFPEIDL153 EKYKLLPEYP 163 GVLSDVQEEK173 GIKYKFEVYE183 KN
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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 .DZF or .DZF2 or .DZF3 or :3DZF;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:28 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE7
2.667
VAL8
3.505
ALA9
3.597
LEU22
3.585
ARG28
4.760
GLU30
2.549
PHE31
3.341
ARG32
4.382
TYR33
4.672
PHE34
3.314
GLN35
3.327
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| Ligand Name: (R)-Naproxen | Ligand Info | |||||
| Structure Description | Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen | PDB:6VCJ | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [42] |
| 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
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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 .NPX or .NPX2 or .NPX3 or :3NPX;style chemicals stick;color identity;select .A:22 or .A:31 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:68 or .A:70; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,4-Diaminopyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen | PDB:6VCJ | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [42] |
| 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
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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 .LG3 or .LG32 or .LG33 or :3LG3;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid | Ligand Info | |||||
| Structure Description | 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 | PDB:6DE4 | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [43] |
| 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
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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 .G6Y or .G6Y2 or .G6Y3 or :3G6Y;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | 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 | PDB:4KD7 | ||||
| Method | X-ray diffraction | Resolution | 2.71 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
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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 .9DR or .9DR2 or .9DR3 or :39DR;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:20 or .A:21 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:56 or .A:59 or .A:60 or .A:61 or .A:64 or .A:67 or .A:115 or .A:116 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE | Ligand Info | |||||
| Structure Description | Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate | PDB:2C2S | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [44] |
| 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
|
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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 .34B or .34B2 or .34B3 or :334B;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE | Ligand Info | |||||
| Structure Description | 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 | PDB:2C2T | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [44] |
| 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
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39E or .39E2 or .39E3 or :339E;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:67 or .A:115 or .A:121 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE | Ligand Info | |||||
| Structure Description | 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 | PDB:2C2T | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [44] |
| 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
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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 .39B or .39B2 or .39B3 or :339B;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:22 or .A:30 or .A:31 or .A:33 or .A:34 or .A:56 or .A:59 or .A:60 or .A:67 or .A:115 or .A:121 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM | ||||
| REF 3 | Multiple conformers in active site of human dihydrofolate reductase F31R/Q35E double mutant suggest structural basis for methotrexate resistance. J Biol Chem. 2009 Jul 24;284(30):20079-89. | ||||
| REF 4 | Understanding the role of Leu22 variants in methotrexate resistance: comparison of wild-type and Leu22Arg variant mouse and human dihydrofolate reductase ternary crystal complexes with methotrexate and NADPH. Acta Crystallogr D Biol Crystallogr. 2005 Feb;61(Pt 2):147-55. | ||||
| REF 5 | 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. | ||||
| REF 6 | Divergent evolution of protein conformational dynamics in dihydrofolate reductase. Nat Struct Mol Biol. 2013 Nov;20(11):1243-9. | ||||
| REF 7 | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution. J Mol Biol. 2002 Jul 12;320(3):677-93. | ||||
| REF 8 | 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. | ||||
| REF 9 | 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 10 | 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 11 | Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate | ||||
| REF 12 | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. ACS Chem Biol. 2022 Jul 15;17(7):1691-1702. | ||||
| REF 13 | The Z isomer of 2,4-diaminofuro[2,3-d]pyrimidine antifolate promotes unusual crystal packing in a human dihydrofolate reductase ternary complex. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2009 Aug 1;65(Pt 8):762-6. | ||||
| REF 14 | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735 | ||||
| REF 15 | Analysis of two polymorphic forms of a pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolate binary complex with human dihydrofolate reductase. Acta Crystallogr D Biol Crystallogr. 2003 Apr;59(Pt 4):654-61. | ||||
| REF 16 | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) | ||||
| REF 17 | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096 | ||||
| REF 18 | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892 | ||||
| REF 19 | Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774 | ||||
| REF 20 | Solution structure of human dihydrofolate reductase in its complex with trimethoprim and NADPH. J Biomol NMR. 2005 Sep;33(1):69-72. | ||||
| REF 21 | Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 22 | 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. | ||||
| REF 23 | 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 24 | 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. | ||||
| REF 25 | Kinetic and structural analysis for potent antifolate inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and human dihydrofolate reductases and their active-site variants. Antimicrob Agents Chemother. 2013 Jun;57(6):2669-77. | ||||
| REF 26 | 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 27 | 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | ||||
| REF 28 | Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 29 | 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) | ||||
| REF 30 | 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | ||||
| REF 31 | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||
| REF 32 | Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase. Acta Crystallogr F Struct Biol Commun. 2015 Jun;71(Pt 6):799-803. | ||||
| REF 33 | human dihydrofolate reductase complex with NADPH and 5-methyl-6-(phenylthio-4'trifluoromethyl)thieno[2,3-d]pyrimidine-2,4-diamine | ||||
| REF 34 | 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. | ||||
| REF 35 | Structural analysis of human dihydrofolate reductase as a binary complex with the potent and selective inhibitor 2,4-diamino-6-{2'-O-(3-carboxypropyl)oxydibenz[b,f]-azepin-5-yl}methylpteridine reveals an unusual binding mode. Acta Crystallogr D Biol Crystallogr. 2011 Oct;67(Pt 10):875-80. | ||||
| REF 36 | Structural analysis of Pneumocystis carinii and human DHFR complexes with NADPH and a series of five potent 6-[5'-(Omega-carboxyalkoxy)benzyl]pyrido[2,3-d]pyrimidine derivatives. Acta Crystallogr D Biol Crystallogr. 2011 Jan;67(Pt 1):1-7. | ||||
| REF 37 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett. 2018 Nov 7;9(12):1235-1240. | ||||
| REF 38 | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||
| REF 39 | 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. | ||||
| REF 40 | Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents. J Med Chem. 1998 Aug 27;41(18):3426-34. | ||||
| REF 41 | Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate. Biochemistry. 1990 Oct 9;29(40):9467-79. | ||||
| REF 42 | The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase. J Med Chem. 2020 Aug 13;63(15):8314-8324. | ||||
| REF 43 | 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 44 | Novel boron-containing, nonclassical antifolates: synthesis and preliminary biological and structural evaluation. J Med Chem. 2007 Jul 12;50(14):3283-9. | ||||
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