Receptor
PDB id Resolution Class Description Source Keywords
6cw7 1.03 Å EC: 1.5.1.3 E. COLI DHFR PRODUCT COMPLEX WITH (6S)-5,6,7,8-TETRAHYDROFOL ESCHERICHIA COLI O6:H1 (STRAIN CFT073 700928 / UPEC) DHFR DIHYDROFOLATE REDUCTASE TETRAHYDROFOLATE COMPLEX OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF A TETRAHYDROFOLATE-BOUND DIHYDROFOLATE REDUCTASE REVEALS THE ORIGIN OF SLOW RELEASE. COMMUN BIOL V. 1 226 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:203;
A:202;
A:204;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
MG A:206;
A:207;
A:208;
A:205;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
THG A:201;
 Valid;
 none;
 submit data
445.429 C19 H23 N7 O6 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 ESC COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED MUTAGENESIS ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DI MUTAGENESIS. BIOCHEMISTRY V. 30 11092 1991
Members (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
9 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
11 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
12 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
13 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
16 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
19 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
23 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
27 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
28 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
30 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
31 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
33 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
34 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
35 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
37 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
38 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
42 3DAU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
46 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
52 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
54 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
57 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
61 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
62 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
63 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
64 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
66 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
68 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
69 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
70 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
71 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
72 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
73 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
75 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
76 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
77 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
78 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
80 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
81 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
82 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
84 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
9 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
11 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
12 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
13 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
16 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
19 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
23 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
27 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
28 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
30 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
31 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
33 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
34 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
35 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
37 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
38 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
42 3DAU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
46 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
52 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
54 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
57 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
61 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
62 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
63 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
64 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
66 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
68 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
69 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
70 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
71 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
72 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
73 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
75 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
76 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
77 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
78 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
80 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
81 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
82 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
84 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
86 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
87 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
8 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
9 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
10 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THG; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 THG 1 1
2 1YJ 1 1
3 1YA 0.66 0.954545
4 C2F 0.623762 0.887324
5 FFO 0.617647 0.926471
6 FON 0.518182 0.926471
7 THF 0.490909 0.873239
8 9L9 0.484848 0.892308
9 TLL 0.478632 0.863014
10 FGD 0.471698 0.846154
11 MEF 0.469027 0.84
12 DHF 0.462963 1
13 THH 0.455357 0.733333
14 GHC 0.454545 0.684211
15 29C 0.452174 0.838235
16 28Z 0.452174 0.838235
17 3TZ 0.452174 0.774648
18 29D 0.452174 0.838235
19 83A 0.45045 0.826087
20 GHW 0.449541 0.693333
21 GUE 0.431034 0.875
22 FOL 0.428571 0.863636
23 DZF 0.428571 0.848485
24 LYA 0.422018 0.782609
25 DXZ 0.401786 0.777778
26 DXY 0.401786 0.777778
27 DDF 0.4 0.910448
28 21V 0.4 0.910448
Similar Ligands (3D)
Ligand no: 1; Ligand: THG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MTX 0.9330
2 GPB 0.8987
3 LY3 0.8631
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found with APoc: 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 126 residues
No: Leader PDB Ligand Sequence Similarity
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