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 | NADPH | Ligand Info | |||
Canonical SMILES | C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O | ||||
InChI | 1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
InChIKey | ACFIXJIJDZMPPO-NNYOXOHSSA-N | ||||
PubChem Compound ID | 5884 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 5W3Q L28F E.coli DHFR in complex with NADPH | ||||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADFAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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|
ILE5
4.220
ALA6
2.686
ALA7
1.966
LEU8
4.126
VAL13
4.901
ILE14
1.970
GLY15
2.378
MET16
3.499
GLU17
4.079
ASN18
2.094
ALA19
2.973
MET20
2.538
PRO21
4.868
TRP22
2.471
GLY43
2.625
ARG44
1.867
HIS45
2.195
THR46
1.940
TRP47
4.797
|
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PDB ID: 3DAU Crystal structure of the ternary MTX NADPH complex of Escherichia coli dihydrofolate reductase | ||||||
Method | X-ray diffraction | Resolution | 1.50 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
4.669
ALA6
3.370
ALA7
2.774
ILE14
3.123
GLY15
3.278
MET16
3.564
GLU17
4.749
ASN18
3.666
ALA19
2.988
MET20
3.520
TRP22
3.478
GLY43
3.446
ARG44
2.650
HIS45
3.180
THR46
2.693
SER49
4.882
LEU62
3.164
|
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PDB ID: 4PDJ Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ | ||||||
Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
|||||
|
ILE5
4.337
ALA6
2.573
ALA7
1.806
LEU8
4.209
VAL13
4.985
ILE14
2.103
GLY15
2.545
MET16
3.649
GLU17
4.683
ASN18
2.335
ALA19
3.038
MET20
2.713
TRP22
2.414
GLY43
2.392
ARG44
2.044
HIS45
2.340
THR46
1.738
TRP47
4.883
SER49
3.000
ILE50
4.972
|
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PDB ID: 3QYL Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate | ||||||
Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [4] |
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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.740
ALA6
3.444
ALA7
2.765
ILE14
2.985
GLY15
3.579
MET16
3.853
GLU17
4.920
ASN18
3.441
ALA19
3.288
MET20
3.560
TRP22
3.573
GLY43
3.320
ARG44
2.814
HIS45
3.402
THR46
2.601
SER49
3.521
LEU62
3.198
|
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PDB ID: 3KFY Dynamic switching and partial occupancies of a small molecule inhibitor complex of DHFR | ||||||
Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [5] |
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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:43 or .A:44 or .A:45 or .A:46 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:102 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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PDB ID: 3QYO Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate | ||||||
Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [4] |
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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.759
ALA6
3.414
ALA7
2.790
ILE14
2.958
GLY15
3.675
MET16
3.946
GLU17
4.750
ASN18
3.389
ALA19
3.430
MET20
3.626
TRP22
3.559
GLY43
3.310
ARG44
2.701
HIS45
3.405
THR46
2.601
SER49
3.914
LEU62
3.180
|
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PDB ID: 3R33 Evidence for dynamic motion in proteins as a mechanism for ligand dissociation | ||||||
Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [4] |
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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.793
ALA6
3.411
ALA7
2.824
ILE14
2.908
GLY15
3.554
MET16
3.881
GLU17
4.826
ASN18
3.438
ALA19
3.316
MET20
3.613
TRP22
3.650
GLY43
3.416
ARG44
2.763
HIS45
3.432
THR46
2.733
LEU62
3.189
SER63
2.702
|
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PDB ID: 2ANQ Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a. | ||||||
Method | X-ray diffraction | Resolution | 2.13 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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.475
ALA6
3.274
ALA7
2.731
ILE14
2.753
GLY15
3.723
MET16
3.951
GLU17
4.591
ASN18
3.122
ALA19
3.169
MET20
3.462
TRP22
3.659
GLY43
3.348
ARG44
2.958
HIS45
3.417
THR46
2.697
SER49
4.111
LEU62
2.593
|
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PDB ID: 2ANO Crystal structure of E.coli dihydrofolate reductase in complex with NADPH and the inhibitor MS-SH08-17 | ||||||
Method | X-ray diffraction | Resolution | 2.68 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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.466
ALA6
3.165
ALA7
2.752
ILE14
2.809
GLY15
3.207
MET16
3.215
GLU17
4.725
ASN18
3.307
ALA19
3.135
MET20
3.453
TRP22
3.696
MET42
4.974
GLY43
3.346
ARG44
3.108
HIS45
3.470
THR46
2.639
SER49
4.650
|
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PDB ID: 4GH8 Crystal structure of a 'humanized' E. coli dihydrofolate reductase | ||||||
Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [7] |
PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWPPLPADLA30 WFKRNTLNKP40 VIMGRHTWES50 IPEKNRPLPG 60 RKNIILSSQP70 GTDDRVTWVK80 SVDEAIAACG90 DVPEIMVIGG100 GRVYEQFLPK 110 AQKLYLTHID120 AEVEGDTHFP130 DYEPDDWESV140 FSEFHDADAQ150 NSHSYCFEIL 160 ER
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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 .B:5 or .B:6 or .B:7 or .B:14 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:22 or .B:44 or .B:45 or .B:46 or .B:47 or .B:50 or .B:66 or .B:67 or .B:68 or .B:69 or .B:79 or .B:80 or .B:81 or .B:82 or .B:98 or .B:99 or .B:100 or .B:101 or .B:102 or .B:103 or .B:104 or .B:106 or .B:126 or .B:127; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE5
4.777
ALA6
3.481
ALA7
2.849
ILE14
3.165
GLY15
3.413
MET16
3.734
GLU17
4.716
ASN18
3.339
ALA19
3.318
MET20
3.778
TRP22
3.907
GLY44
3.460
ARG45
2.602
HIS46
3.418
THR47
2.844
SER50
4.234
LEU66
3.021
|
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PDB ID: 6XG5 X-ray structure of Escherichia coli dihydrofolate reductase in complex with trimethoprim | ||||||
Method | X-ray diffraction | Resolution | 1.90 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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:8 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.707
ALA6
3.269
ALA7
2.712
LEU8
4.935
ILE14
2.974
GLY15
3.435
MET16
3.727
GLU17
4.838
ASN18
3.447
ALA19
3.125
MET20
3.613
TRP22
3.752
GLY43
3.427
ARG44
3.001
HIS45
3.274
THR46
2.788
SER49
4.248
LEU62
3.033
|
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PDB ID: 6XG4 X-ray structure of Escherichia coli dihydrofolate reductase L28R mutant in complex with trimethoprim | ||||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADRAW30 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 .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:8 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:22 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:62 or .A:63 or .A:64 or .A:65 or .A:75 or .A:76 or .A:77 or .A:78 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:122 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE5
4.696
ALA6
3.274
ALA7
2.699
LEU8
4.987
ILE14
3.002
GLY15
3.375
MET16
3.848
GLU17
4.673
ASN18
3.322
ALA19
3.022
MET20
3.481
TRP22
3.831
GLY43
3.381
ARG44
3.058
HIS45
3.214
THR46
2.702
SER49
4.043
LEU62
3.199
|
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PDB ID: 6RUM Crystal structure of GFP-LAMA-G97 - a GFP enhancer nanobody with cpDHFR insertion and TMP and NADPH | ||||||
Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
PDB Sequence |
QVQLVESGGA
10 LVQPGGSLRL20 SCAASGFPVN30 RYSMRWYRQA40 PGKEREWVAG50 MSSAGDRSSY 59 EDSVKGRFTI69 SRDDARNTVY79 LQMNSLKPED86 TAVYYCNVNV96 GLPADLAWFK 106 RNTLNKPVIM116 GRHTWESIGR126 PLPGRKNIIL136 SSQPGTDDRV146 TWVKSVDEAI 156 AACGDVPEIM166 VIGGGRVYEQ176 FLPKAQKLYL186 THIDAEVEGD196 THFPDYEPDD 206 WESVFSEFHD216 ADAQNSHSYC226 FEILERRGGG238 MISLIAALAV248 DRVIGMENAM 258 PWNFEYWGQG268 TQVTVS
|
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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:117 or .A:118 or .A:119 or .A:120 or .A:123 or .A:136 or .A:137 or .A:138 or .A:139 or .A:149 or .A:150 or .A:151 or .A:152 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:174 or .A:176 or .A:196 or .A:197 or .A:243 or .A:244 or .A:245 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:260; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY117
3.316
ARG118
2.570
HIS119
2.990
THR120
2.783
SER123
4.220
LEU136
3.267
SER137
2.629
SER138
2.690
GLN139
4.467
VAL149
4.689
LYS150
3.263
SER151
3.792
VAL152
4.004
ILE168
3.269
GLY169
3.811
GLY170
3.072
GLY171
3.058
|
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PDB ID: 6RUL Crystal structure of GFP-LAMA-F98 - a GFP enhancer nanobody with cpDHFR insertion and TMP and NADPH | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
PDB Sequence |
QVQLVESGGA
10 LVQPGGSLRL20 SCAASGFPVN30 RYSMRWYRQA40 PGKEREWVAG50 MSSAGDRSSY 59 EDSVKGRFTI69 SRDDARNTVY79 LQMNSLKPED86 TAVYYCNVNV96 GFLPADLAWF 106 KRNTLNKPVI116 MGRHTWESIG126 RPLPGRKNII136 LSSQPGTDDR146 VTWVKSVDEA 156 IAACGDVPEI166 MVIGGGRVYE176 QFLPKAQKLY186 LTHIDAEVEG196 DTHFPDYEPD 206 DWESVFSEFH216 DADAQNSHSY226 CFEILERRGG236 GMISLIAALA248 VDRVIGMENA 258 MPWNEYWGQG268 TQVTVS
|
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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:118 or .A:119 or .A:120 or .A:121 or .A:124 or .A:137 or .A:138 or .A:139 or .A:140 or .A:150 or .A:151 or .A:152 or .A:153 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:177 or .A:197 or .A:198 or .A:244 or .A:245 or .A:246 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:261; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY118
3.166
ARG119
2.499
HIS120
3.007
THR121
2.803
SER124
3.507
LEU137
3.002
SER138
2.382
SER139
2.442
GLN140
3.200
VAL150
4.694
LYS151
3.184
SER152
3.990
VAL153
3.898
ILE169
3.317
GLY170
3.839
GLY171
2.945
GLY172
2.886
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References | Top | ||||
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REF 1 | Defining the Structural Basis for Allosteric Product Release from E. coli Dihydrofolate Reductase Using NMR Relaxation Dispersion. J Am Chem Soc. 2017 Aug 16;139(32):11233-11240. | ||||
REF 2 | X-ray structure of the ternary MTX.NADPH complex of the anthrax dihydrofolate reductase: a pharmacophore for dual-site inhibitor design. J Struct Biol. 2009 May;166(2):162-71. | ||||
REF 3 | Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography. Proc Natl Acad Sci U S A. 2014 Dec 23;111(51):18225-30. | ||||
REF 4 | Evidence for dynamics in proteins as a mechanism for ligand dissociation. Nat Chem Biol. 2012 Jan 15;8(3):246-52. | ||||
REF 5 | Dynamic switching and partial occupancies of a small molecule inhibitor complex of DHFR | ||||
REF 6 | A 2.13 A structure of E. coli dihydrofolate reductase bound to a novel competitive inhibitor reveals a new binding surface involving the M20 loop region. J Med Chem. 2006 Nov 30;49(24):6977-86. | ||||
REF 7 | Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans. Proc Natl Acad Sci U S A. 2013 Jun 18;110(25):10159-64. | ||||
REF 8 | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun. 2021 May 19;12(1):2949. | ||||
REF 9 | Chemogenetic Control of Nanobodies. Nat Methods. 2020 Mar;17(3):279-282. |
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