Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02702 | Target Info | |||
| Target Name | Bacterial Dihydrofolate reductase (Bact DHFR) | ||||
| Synonyms | Bact Dihydrofolate reductase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Bact DHFR | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Folic acid | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N | ||||
| InChI | 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 | ||||
| InChIKey | OVBPIULPVIDEAO-LBPRGKRZSA-N | ||||
| PubChem Compound ID | 135398658 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4KJJ Cryogenic WT DHFR | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [1] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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|
|
ILE5
1.855
ALA6
2.709
ALA7
2.405
MET20
2.590
TRP22
3.992
PRO25
4.529
ASP27
1.977
LEU28
2.004
ALA29
2.740
TRP30
2.851
PHE31
2.458
LYS32
2.122
THR35
4.768
LEU36
4.994
|
|||||
| PDB ID: 4NX7 single cryogenic temperature model of DHFR | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [2] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
|
ILE5
2.166
ALA6
2.364
ALA7
2.762
MET20
2.468
TRP22
3.970
PRO25
4.463
ASP27
1.944
LEU28
2.219
ALA29
3.398
TRP30
2.821
PHE31
2.412
LYS32
2.415
THR35
4.731
THR46
2.835
|
|||||
| PDB ID: 4KJK Room Temperature WT DHFR | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
|
ILE5
2.052
ALA6
2.538
ALA7
2.677
MET20
2.719
TRP22
3.890
PRO25
4.653
ASP27
1.931
LEU28
1.865
ALA29
3.034
TRP30
2.704
PHE31
2.400
LYS32
2.131
THR35
4.635
|
|||||
| PDB ID: 4NX6 single room temperature model of DHFR | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [2] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:95 or .A:100 or .A:111 or .A:112 or .A:113 or .A:153; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
1.971
ALA6
2.730
ALA7
2.691
MET20
2.449
TRP22
3.917
ASP27
1.933
LEU28
2.197
ALA29
3.315
TRP30
2.950
PHE31
2.368
LYS32
2.365
THR35
4.764
THR46
2.727
|
|||||
| PDB ID: 1RA2 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (OXIDIZED FORM) | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4I13 Nanobody ca1697 binding to the DHFR.folate binary complex | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:17 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7D4L X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [5] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7D4X X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [5] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:46 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7D3Z X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
3.575
ALA6
3.652
ALA7
3.422
MET20
3.460
TRP22
4.812
PRO25
4.728
ASP27
2.648
LEU28
3.397
ALA29
4.066
TRP30
4.106
PHE31
3.338
|
|||||
| PDB ID: 7D49 X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7D6G Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:95 or .A:100 or .A:111 or .A:112 or .A:113 or .A:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
2.793
ALA6
3.168
ALA7
2.412
MET20
2.864
TRP22
4.023
PRO25
4.718
ASP27
1.751
LEU28
2.729
ALA29
3.011
TRP30
3.043
PHE31
2.479
LYS32
2.125
THR35
4.617
THR46
3.187
|
|||||
| PDB ID: 5EAJ Crystal structure of DHFR in 0% Isopropanol | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [6] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .B:5 or .B:6 or .B:7 or .B:27 or .B:28 or .B:30 or .B:31 or .B:32 or .B:35 or .B:46 or .B:49 or .B:50 or .B:52 or .B:54 or .B:55 or .B:57 or .B:94 or .B:100 or .B:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7LVC E. coli DHFR by Native Mn,P,S-SAD at Room Temperature | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:95 or .A:100 or .A:111 or .A:113 or .A:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
2.836
ALA6
3.027
ALA7
2.348
MET20
2.598
TRP22
4.150
PRO25
4.900
ASP27
1.792
LEU28
2.495
ALA29
2.947
TRP30
2.854
PHE31
2.499
LYS32
2.236
THR35
4.421
|
|||||
| PDB ID: 4EJ1 Binding of Nb113 camelid antibody fragment with the binary DHFR:folate complex | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:17 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1RA8 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 2-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1RX2 DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH WITH FOLATE AND NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (OXIDIZED FORM) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3QL3 Re-refined coordinates for PDB entry 1RX2 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
3.558
ALA6
3.641
ALA7
3.573
MET20
3.130
TRP22
4.833
PRO25
4.951
ASP27
2.638
LEU28
3.786
ALA29
3.875
TRP30
4.050
PHE31
3.375
|
|||||
| PDB ID: 5E8Q Crystal structure of DHFR in 20% Isopropanol | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .B:5 or .B:6 or .B:7 or .B:27 or .B:28 or .B:30 or .B:31 or .B:32 or .B:35 or .B:46 or .B:49 or .B:50 or .B:52 or .B:54 or .B:55 or .B:57 or .B:94 or .B:95 or .B:100 or .B:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5UJX Crystal structure of DHFR in 20% Isopropanol | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .B:5 or .B:6 or .B:7 or .B:27 or .B:28 or .B:30 or .B:31 or .B:32 or .B:35 or .B:46 or .B:49 or .B:50 or .B:52 or .B:54 or .B:55 or .B:57 or .B:94 or .B:100 or .B:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4I1N R104A-ca1697 nanobody binding to the binary DHFR.folate complex | ||||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [11] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:17 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1DYI ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, 5-DEAZAFOLATE AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC IMPLICATIONS | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [12] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 2D0K Methionine-free mutant of Escherichia coli dihydrofolate reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
AISLIAALAV
10 DRVIGNENAL20 PWNLPADLAW30 FKRNTLNKPV40 IYGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAAAGDVPE90 IFVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YSFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1RB2 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (OXIDIZED FORM) | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 1RX7 STRUCTURE OF DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:17 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 7DFR CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. THE NADP+ HOLOENZYME AND THE FOLATE(DOT)NADP+ TERNARY COMPLEX. SUBSTRATE BINDING AND A MODEL FOR THE TRANSITION STATE | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [14] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:46 or .A:49 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 1RD7 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 1RE7 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 1RX8 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLDKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4FHB Enhancing DHFR catalysis by binding of an allosteric regulator nanobody (Nb179) | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [8] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4KJL Room Temperature N23PPS148A DHFR | ||||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | Yes | [1] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWPPLPADLA30 WFKRNTLNKP40 VIMGRHTWES50 IGRPLPGRKN 60 IILSSQPGTD70 DRVTWVKSVD80 EAIAACGDVP90 EIMVIGGGRV100 YEQFLPKAQK 110 LYLTHIDAEV120 EGDTHFPDYE130 PDDWESVFSE140 FHDADAQNAH150 SYCFEILERR 160
|
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:26 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:36 or .A:47 or .A:50 or .A:51 or .A:55 or .A:56 or .A:58 or .A:95 or .A:96 or .A:101 or .A:112 or .A:113 or .A:114 or .A:154; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE5
2.156
ALA6
2.653
ALA7
2.678
MET20
1.603
TRP22
4.387
PRO26
4.303
ASP28
2.204
LEU29
1.975
ALA30
4.731
TRP31
2.749
PHE32
2.559
LYS33
2.940
THR36
4.796
|
|||||
| PDB ID: 4X5F ecDHFR complexed with folate and NADP+ at 0.1 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [15] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4X5I ecDHFR complexed with folate and NADP+ at 660 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:95 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5Z6F High-pressure Crystal Structure Analysis of DHFR(0.1 MPa) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
3.658
ALA6
3.627
ALA7
3.499
MET20
3.248
TRP22
4.776
PRO25
4.532
ASP27
2.679
LEU28
3.368
ALA29
3.399
TRP30
4.038
PHE31
3.376
LYS32
3.577
|
|||||
| PDB ID: 5Z6J High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 220 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE5
3.491
ALA6
3.576
ALA7
3.369
MET20
3.156
TRP22
4.694
PRO25
4.606
ASP27
2.689
LEU28
3.383
ALA29
3.563
TRP30
3.963
PHE31
3.378
|
|||||
| PDB ID: 5Z6K High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 400 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
3.374
ALA6
3.483
ALA7
3.315
MET20
3.123
TRP22
4.709
PRO25
4.478
ASP27
2.695
LEU28
3.414
ALA29
3.478
TRP30
3.927
PHE31
3.333
|
|||||
| PDB ID: 4X5J ecDHFR complexed with folate and NADP+ at 750 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [15] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:49 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:95 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4X5G ecDHFR complexed with folate and NADP+ at 270 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4X5H ecDHFR complexed with folate and NADP+ at 500 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:52 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5Z6L High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 650 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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| PDB ID: 5Z6M High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 800 MPa | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [15] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .FOL or .FOL2 or .FOL3 or :3FOL;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:20 or .A:22 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:35 or .A:46 or .A:50 or .A:54 or .A:55 or .A:57 or .A:94 or .A:100 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Automated identification of functional dynamic contact networks from X-ray crystallography. Nat Methods. 2013 Sep;10(9):896-902. | ||||
| REF 2 | Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR. Proc Natl Acad Sci U S A. 2014 Jan 28;111(4):E445-54. | ||||
| REF 3 | Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence. Biochemistry. 1997 Jan 21;36(3):586-603. | ||||
| REF 4 | Nanobody ca1697 binding to the DHFR.folate binary complex | ||||
| REF 5 | Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis. doi:10.1021/acscatal.1c00417. | ||||
| REF 6 | Modulating Enzyme Activity by Altering Protein Dynamics with Solvent. Biochemistry. 2018 Jul 24;57(29):4263-4275. | ||||
| REF 7 | Native SAD phasing at room temperature. Acta Crystallogr D Struct Biol. 2022 Aug 1;78(Pt 8):986-996. | ||||
| REF 8 | Mechanistic analysis of allosteric and non-allosteric effects arising from nanobody binding to two epitopes of the dihydrofolate reductase of Escherichia coli. Biochim Biophys Acta. 2013 Oct;1834(10):2147-57. | ||||
| REF 9 | A dynamic knockout reveals that conformational fluctuations influence the chemical step of enzyme catalysis. Science. 2011 Apr 8;332(6026):234-8. | ||||
| REF 10 | Crystal structure of DHFR in 20% Isopropanol | ||||
| REF 11 | R104A-ca1697 nanobody binding to the binary DHFR.folate complex | ||||
| REF 12 | Isomorphous crystal structures of Escherichia coli dihydrofolate reductase complexed with folate, 5-deazafolate, and 5,10-dideazatetrahydrofolate: mechanistic implications. Biochemistry. 1995 Feb 28;34(8):2710-23. | ||||
| REF 13 | Evolutional design of a hyperactive cysteine- and methionine-free mutant of Escherichia coli dihydrofolate reductase. J Biol Chem. 2006 May 12;281(19):13234-13246. | ||||
| REF 14 | Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate.NADP+ ternary complex. Substrate binding and a model for the transition state. Biochemistry. 1990 Apr 3;29(13):3263-77. | ||||
| REF 15 | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP(). Acta Crystallogr D Struct Biol. 2018 Sep 1;74(Pt 9):895-905. | ||||
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