Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T17345 Target Info
Target Name Dihydrofolate reductase (DHFR)
Synonyms DYR; DHFRP1
Target Type Successful Target
Gene Name DHFR
Biochemical Class CH-NH donor oxidoreductase
UniProt ID
DYR_HUMAN
Ligand General Information  Top
Ligand Name NADP+ Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)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)C(=O)N
InChI 1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey XJLXINKUBYWONI-NNYOXOHSSA-O
PubChem Compound ID 5886
Drug Binding Sites of Target  Top
PDB ID: 4M6K      Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and folate
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFQRMTTT
40
SSVEGKQNLV
50

IMGKKTWFSI
60
PEKNRPLKGR
70
INLVLSRELK
80
EPPQGAHFLS
90
RSLDDALKLT
100

EQPELANKVD
110
MVWIVGGSSV
120
YKEAMNHPGH
130
LKLFVTRIMQ
140
DFESDTFFPE
150

IDLEKYKLLP
160
EYPGVLSDVQ
170
EEKGIKYKFE
180
VYEKND
Residue
Distance (Å)
ILE7
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
Residue
Distance (Å)
ARG77
2.720
GLU78
2.663
LEU79
4.528
SER90
4.477
ARG91
3.339
SER92
3.780
LEU93
4.296
VAL115
3.205
GLY116
3.965
GLY117
3.158
SER118
2.990
SER119
4.136
VAL120
4.597
TYR121
3.299
GLU123
4.029
ASP145
4.961
THR146
3.506
PDB ID: 5SDB      Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate
Method X-ray diffraction Resolution 1.55 Å Mutation No [2]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
Residue
Distance (Å)
ILE8
4.727
VAL9
3.321
ALA10
2.899
ILE17
2.936
GLY18
3.399
LYS19
3.721
ASN20
4.893
GLY21
3.376
ASP22
2.958
LEU23
3.340
TRP25
3.721
GLY54
3.450
LYS55
2.943
LYS56
3.154
THR57
2.659
SER60
3.461
LEU76
3.200
SER77
2.524
Residue
Distance (Å)
ARG78
2.803
GLU79
3.346
LEU80
4.169
SER91
4.442
ARG92
3.337
SER93
3.566
LEU94
4.048
VAL116
3.201
GLY117
3.937
GLY118
3.131
SER119
2.861
SER120
3.119
VAL121
3.551
TYR122
3.279
GLU124
3.557
ASP146
4.984
THR147
3.487
PDB ID: 6DAV      Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate
Method X-ray diffraction Resolution 1.55 Å Mutation No [3]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
Residue
Distance (Å)
ILE8
4.727
VAL9
3.321
ALA10
2.899
ILE17
2.936
GLY18
3.399
LYS19
3.721
ASN20
4.893
GLY21
3.376
ASP22
2.958
LEU23
3.340
TRP25
3.721
GLY54
3.450
LYS55
2.943
LYS56
3.154
THR57
2.659
SER60
3.461
LEU76
3.200
SER77
2.524
Residue
Distance (Å)
ARG78
2.803
GLU79
3.346
LEU80
4.169
SER91
4.442
ARG92
3.337
SER93
3.566
LEU94
4.048
VAL116
3.201
GLY117
3.937
GLY118
3.131
SER119
2.861
SER120
3.119
VAL121
3.551
TYR122
3.279
GLU124
3.557
ASP146
4.984
THR147
3.487
PDB ID: 4M6L      Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFQRMTTT
40
SSVEGKQNLV
50

IMGKKTWFSI
60
PEKNRPLKGR
70
INLVLSRELK
80
EPPQGAHFLS
90
RSLDDALKLT
100

EQPELANKVD
110
MVWIVGGSSV
120
YKEAMNHPGH
130
LKLFVTRIMQ
140
DFESDTFFPE
150

IDLEKYKLLP
160
EYPGVLSDVQ
170
EEKGIKYKFE
180
VYEKND
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:10 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE7
4.424
VAL8
3.222
ALA9
2.694
VAL10
4.949
ILE16
2.770
GLY17
3.561
LYS18
4.086
GLY20
3.428
ASP21
3.456
LEU22
3.440
TRP24
3.991
MET52
4.940
GLY53
3.318
LYS54
2.968
LYS55
3.006
THR56
2.567
TRP57
4.924
SER59
3.794
Residue
Distance (Å)
LEU75
3.351
SER76
2.593
ARG77
2.818
GLU78
3.371
LEU79
4.458
ARG91
2.923
SER92
3.976
LEU93
4.864
VAL115
2.998
GLY116
3.585
GLY117
3.089
SER118
2.914
SER119
2.739
VAL120
3.303
TYR121
2.953
GLU123
2.566
THR146
3.620
PDB ID: 5SD7      Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735
Method X-ray diffraction Resolution 1.80 Å Mutation No [4]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
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:8 or .A:9 or .A:10 or .A:11 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.677
VAL9
3.416
ALA10
2.800
VAL11
4.985
ILE17
2.899
GLY18
3.443
LYS19
3.728
ASN20
4.927
GLY21
3.446
ASP22
3.215
LEU23
3.838
TRP25
3.758
GLY54
3.437
LYS55
2.753
LYS56
2.985
THR57
2.678
SER60
3.732
Residue
Distance (Å)
LEU76
3.313
SER77
2.506
ARG78
2.850
GLU79
3.303
LEU80
4.570
ARG92
3.000
SER93
3.676
LEU94
4.326
VAL116
3.116
GLY117
3.907
GLY118
3.085
SER119
2.944
SER120
3.381
VAL121
3.281
TYR122
3.621
GLU124
2.687
THR147
3.143
PDB ID: 5SD8      Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)
Method X-ray diffraction Resolution 2.05 Å Mutation No [5]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
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:8 or .A:9 or .A:10 or .A:11 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:91 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:146 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.712
VAL9
3.410
ALA10
2.820
VAL11
4.997
ILE17
3.004
GLY18
3.458
LYS19
3.621
ASN20
4.867
GLY21
3.482
ASP22
3.211
LEU23
3.803
TRP25
3.875
GLY54
3.438
LYS55
2.738
LYS56
3.045
THR57
2.568
SER60
3.627
LEU76
3.184
Residue
Distance (Å)
SER77
2.594
ARG78
2.679
GLU79
3.325
LEU80
4.583
SER91
4.964
ARG92
3.059
SER93
3.615
LEU94
4.380
VAL116
3.116
GLY117
3.883
GLY118
3.108
SER119
2.887
SER120
3.731
VAL121
3.278
TYR122
3.590
GLU124
2.706
ASP146
4.881
THR147
3.140
PDB ID: 5SD9      Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096
Method X-ray diffraction Resolution 2.10 Å Mutation No [6]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
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:8 or .A:9 or .A:10 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.610
VAL9
3.376
ALA10
2.837
ILE17
2.953
GLY18
3.502
LYS19
3.622
ASN20
4.834
GLY21
3.334
ASP22
3.081
LEU23
3.799
TRP25
3.836
GLY54
3.441
LYS55
2.796
LYS56
3.010
THR57
2.642
SER60
3.900
LEU76
3.214
Residue
Distance (Å)
SER77
2.630
ARG78
2.770
GLU79
3.224
LEU80
4.636
ARG92
3.098
SER93
3.724
LEU94
4.350
VAL116
3.171
GLY117
3.845
GLY118
3.065
SER119
2.953
SER120
3.406
VAL121
3.340
TYR122
3.597
GLU124
2.810
ASP146
4.988
THR147
3.008
PDB ID: 5SD6      Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892
Method X-ray diffraction Resolution 2.15 Å Mutation No [7]
PDB Sequence
MVGSLNCIVA
10
VSQNMGIGKN
20
GDLPWPPLRN
30
EFRYFQRMTT
40
TSSVEGKQNL
50

VIMGKKTWFS
60
IPEKNRPLKG
70
RINLVLSREL
80
KEPPQGAHFL
90
SRSLDDALKL
100

TEQPELANKV
110
DMVWIVGGSS
120
VYKEAMNHPG
130
HLKLFVTRIM
140
QDFESDTFFP
150

EIDLEKYKLL
160
PEYPGVLSDV
170
QEEKGIKYKF
180
EVYEKND
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:8 or .A:9 or .A:10 or .A:11 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.679
VAL9
3.331
ALA10
2.801
VAL11
4.982
ILE17
2.938
GLY18
3.557
LYS19
3.702
ASN20
4.911
GLY21
3.247
ASP22
3.041
LEU23
3.613
TRP25
3.847
GLY54
3.456
LYS55
2.703
LYS56
3.050
THR57
2.703
SER60
4.009
Residue
Distance (Å)
LEU76
3.255
SER77
2.595
ARG78
2.804
GLU79
3.362
LEU80
4.540
ARG92
3.075
SER93
3.616
LEU94
4.242
VAL116
3.211
GLY117
3.873
GLY118
3.134
SER119
2.928
SER120
3.236
VAL121
3.550
TYR122
3.587
GLU124
2.713
THR147
3.161
PDB ID: 5SDA      Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774
Method X-ray diffraction Resolution 2.45 Å Mutation No [8]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
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:8 or .A:9 or .A:10 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.704
VAL9
3.467
ALA10
2.941
ILE17
2.981
GLY18
3.580
LYS19
3.856
ASN20
4.839
GLY21
3.299
ASP22
3.073
LEU23
3.702
TRP25
3.807
GLY54
3.418
LYS55
2.731
LYS56
3.043
THR57
2.651
SER60
4.024
LEU76
3.306
Residue
Distance (Å)
SER77
2.580
ARG78
2.859
GLU79
3.400
LEU80
4.584
ARG92
3.094
SER93
3.739
LEU94
4.372
VAL116
3.169
GLY117
3.946
GLY118
2.993
SER119
2.973
SER120
3.114
VAL121
3.455
TYR122
3.732
GLU124
2.876
THR147
3.042
PDB ID: 1S3W      Structure Determination of Tetrahydroquinazoline Antifoaltes in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry
Method X-ray diffraction Resolution 1.90 Å Mutation No [9]
PDB Sequence
VGSLNCIVAV
10
SQNMGIGKNG
20
DLPWPPLRNE
30
FRYFQRMTTT
40
SSVEGKQNLV
50

IMGKKTWFSI
60
PEKNRPLKGR
70
INLVLSRELK
80
EPPQGAHFLS
90
RSLDDALKLT
100

EQPELANKVD
110
MVWIVGGSSV
120
YKEAMNHPGH
130
LKLFVTRIMQ
140
DFESDTFFPE
150

IDLEKYKLLP
160
EYPGVLSDVQ
170
EEKGIKYKFE
180
VYEKND
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:8 or .A:9 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL8
3.596
ALA9
2.772
ILE16
2.761
GLY17
3.394
LYS18
3.900
GLY20
3.498
ASP21
3.298
LEU22
3.559
PRO23
4.930
TRP24
3.633
MET52
4.985
GLY53
3.352
LYS54
2.797
LYS55
3.226
THR56
2.708
SER59
3.459
LEU75
3.218
Residue
Distance (Å)
SER76
2.420
ARG77
2.253
GLU78
3.480
LEU79
4.625
ARG91
3.172
SER92
3.558
LEU93
4.340
VAL115
3.287
GLY116
3.835
GLY117
3.185
SER118
3.090
SER119
3.491
VAL120
3.319
TYR121
3.575
GLU123
3.489
THR146
3.761
PDB ID: 6VCJ      Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen
Method X-ray diffraction Resolution 2.34 Å Mutation No [10]
PDB Sequence
SLNCIVAVSQ
12
NMGIGKNGDL
22
PWPPLRNEFR
32
YFQRMTTTSS
42
VEGKQNLVIM
52

GKKTWFSIPE
62
KNRPLKGRIN
72
LVLSRELKEP
82
PQGAHFLSRS
92
LDDALKLTEQ
102

PELANKVDMV
112
WIVGGSSVYK
122
EAMNHPGHLK
132
LFVTRIMQDF
142
ESDTFFPEID
152

LEKYKLLPEY
162
PGVLSDVQEE
172
KGIKYKFEVY
182
EKND
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:19 or .A:20 or .A:21 or .A:22 or .A:24 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE7
4.651
VAL8
3.290
ALA9
2.794
ILE16
3.062
GLY17
3.364
LYS18
3.762
ASN19
4.732
GLY20
3.264
ASP21
3.234
LEU22
3.792
TRP24
3.913
GLY53
3.533
LYS54
2.691
LYS55
3.229
THR56
2.516
SER59
3.498
LEU75
3.186
Residue
Distance (Å)
SER76
2.650
ARG77
2.813
GLU78
3.206
LEU79
4.083
SER90
4.592
ARG91
3.434
SER92
3.593
LEU93
3.946
VAL115
3.089
GLY116
3.870
GLY117
3.025
SER118
2.774
SER119
3.428
VAL120
3.486
TYR121
3.417
GLU123
3.775
THR146
3.640
PDB ID: 7ESE      The Crystal Structure of human DHFR from Biortus
Method X-ray diffraction Resolution 1.85 Å Mutation No [11]
PDB Sequence
GSLNCIVAVS
12
QNMGIGKNGD
22
LPWPPLRNEF
32
RYFQRMTTTS
42
SVEGKQNLVI
52

MGKKTWFSIP
62
EKNRPLKGRI
72
NLVLSRELKE
82
PPQGAHFLSR
92
SLDDALKLTE
102

QPELANKVDM
112
VWIVGGSSVY
122
KEAMNHPGHL
132
KLFVTRIMQD
142
FESDTFFPEI
152

DLEKYKLLPE
162
YPGVLSDVQE
172
EKGIKYKFEV
182
YEKND
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:8 or .A:9 or .A:10 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:60 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:91 or .A:92 or .A:93 or .A:94 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:146 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE8
4.727
VAL9
3.356
ALA10
2.832
ILE17
2.872
GLY18
3.468
LYS19
3.743
ASN20
4.803
GLY21
3.257
ASP22
2.874
LEU23
3.178
TRP25
3.782
MET53
4.982
GLY54
3.343
LYS55
2.790
LYS56
3.195
THR57
2.532
TRP58
4.943
SER60
3.442
LEU76
3.129
Residue
Distance (Å)
SER77
2.361
ARG78
2.741
GLU79
3.274
LEU80
4.734
SER91
4.551
ARG92
3.201
SER93
3.844
LEU94
4.581
VAL116
3.313
GLY117
4.177
GLY118
3.083
SER119
2.903
SER120
2.773
VAL121
3.672
TYR122
3.261
GLU124
3.321
ASP146
4.920
THR147
3.419
References  Top
REF 1 Divergent evolution of protein conformational dynamics in dihydrofolate reductase. Nat Struct Mol Biol. 2013 Nov;20(11):1243-9.
REF 2 Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate
REF 3 Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate
REF 4 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735
REF 5 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)
REF 6 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096
REF 7 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892
REF 8 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774
REF 9 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 10 The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase. J Med Chem. 2020 Aug 13;63(15):8314-8324.
REF 11 The Crystal Structure of human DHFR from Biortus

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