Receptor
PDB id Resolution Class Description Source Keywords
1RB2 2.1 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (OXIDIZED FORM) ESCHERICHIA COLI OXIDOREDUCTASE NADP TRIMETHOPRIM RESISTANCE METHOTREXATE RESISTANCE ONE-CARBON METABOLISM
Ref.: LOOP AND SUBDOMAIN MOVEMENTS IN THE MECHANISM OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE: CRYSTALLOGRAPHIC EVIDENCE. BIOCHEMISTRY V. 36 586 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FOL A:161;
B:161;
Valid;
Valid;
none;
none;
submit data
441.397 C19 H19 N7 O6 c1cc(...
NAP A:164;
B:164;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DRC 1.9 Å EC: 1.5.1.3 INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED M UTAGENESIS ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED MUTAGENESIS. BIOCHEMISTRY V. 30 11092 1991
Members (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
6 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
8 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
9 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
10 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
13 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
17 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
22 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
24 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
26 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
29 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
31 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
36 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
42 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
49 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
51 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
53 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
57 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
58 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
59 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
62 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
63 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
65 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
66 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
67 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
68 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
6 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
8 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
9 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
10 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
13 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
17 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
22 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
24 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
26 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
29 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
31 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
36 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
42 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
49 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
51 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
53 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
57 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
58 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
59 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
62 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
63 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
65 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
66 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
67 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
68 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
71 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
2 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
3 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
4 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
5 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
6 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
8 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
11 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29C 0.617647 0.967742
4 29D 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 DHF 0.514563 0.863636
8 9L9 0.45 0.791045
9 3TZ 0.447368 0.863636
10 FON 0.447368 0.802817
11 THF 0.446429 0.780822
12 83A 0.445455 0.921875
13 TLL 0.436975 0.75
14 LYA 0.429907 0.875
15 FFO 0.429825 0.802817
16 THG 0.428571 0.863636
17 1YJ 0.428571 0.863636
18 C2F 0.421053 0.77027
19 MTX 0.410714 0.779412
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QHS OCA 0.04257 0.44432 2.51572
2 4KBA 1QM 0.01861 0.46965 3.14465
3 2ACV UDP 0.03484 0.44278 4.40252
4 4DSU BZI 0.03471 0.45766 5.03145
5 5JBE MAL 0.04113 0.45056 5.66038
6 5TME UDP 0.04358 0.44371 5.66038
7 2G30 ALA ALA PHE 0.0003653 0.5661 6.28931
8 1GPM AMP 0.009611 0.49391 6.28931
9 4ITH RCM 0.04808 0.42146 6.28931
10 3B6C SDN 0.01312 0.48328 8.1761
11 1TZJ A3B 0.03433 0.45825 9.43396
12 3CV2 COA 0.04348 0.45795 9.43396
13 4UCC ZKW 0.04343 0.44778 18.8679
Pocket No.: 2; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2drc.bio1) has 125 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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