Receptor
PDB id Resolution Class Description Source Keywords
1DRB 1.96 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL C HANGES AND COOPERATIVITY IN BINDING ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING. BIOCHEMISTRY V. 30 2227 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:620;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:401;
B:605;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EOH A:900;
B:918;
Invalid;
Invalid;
none;
none;
submit data
46.068 C2 H6 O CCO
MTX A:161;
B:361;
Valid;
Valid;
none;
none;
submit data
454.439 C20 H22 N8 O5 CN(Cc...
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: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
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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