Receptor
PDB id Resolution Class Description Source Keywords
1VIF 1.8 Å EC: 1.5.1.3 STRUCTURE OF DIHYDROFOLATE REDUCTASE ESCHERICHIA COLI OXIDOREDUCTASE NADP TRIMETHOPRIM RESISTANCE METHOTREXATE RESISTANCE ONE-CARBON METABOLISM PLASMID
Ref.: A PLASMID-ENCODED DIHYDROFOLATE REDUCTASE FROM TRIMETHOPRIM-RESISTANT BACTERIA HAS A NOVEL D2-SYMMETRIC ACTIVE SITE. NAT.STRUCT.BIOL. V. 2 1018 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FOL A:1;
Valid;
none;
submit data
441.397 C19 H19 N7 O6 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4T 1.15 Å EC: 1.5.1.3 STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE- NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE ESCHERICHIA COLI BACTERIAL INFECTIONS CRYSTAL STRUCTURE FOLATE METABOLISM NADP+ R67 DHFR SYMMETRIC BINDING TRIMETHOPRIM-RESISTANCEOXIDOREDUCTASE
Ref.: STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE-NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE. PROTEIN SCI. V. 16 1063 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 6NY0 Ki = 4 uM LBA C31 H24 N4 O7 c1cc(ccc1c....
4 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 6NXZ Ki = 3.5 uM D49 C32 H26 N4 O7 c1cc(ccc1c....
6 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 6NY0 Ki = 4 uM LBA C31 H24 N4 O7 c1cc(ccc1c....
4 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 6NXZ Ki = 3.5 uM D49 C32 H26 N4 O7 c1cc(ccc1c....
6 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 6NY0 Ki = 4 uM LBA C31 H24 N4 O7 c1cc(ccc1c....
4 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 6NXZ Ki = 3.5 uM D49 C32 H26 N4 O7 c1cc(ccc1c....
6 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FOL; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29D 0.617647 0.967742
4 29C 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 FGD 0.524752 0.95
8 DHF 0.514563 0.863636
9 9L9 0.45 0.791045
10 FON 0.447368 0.802817
11 3TZ 0.447368 0.863636
12 THF 0.446429 0.780822
13 83A 0.445455 0.921875
14 TLL 0.436975 0.75
15 LYA 0.429907 0.875
16 FFO 0.429825 0.802817
17 THG 0.428571 0.863636
18 1YJ 0.428571 0.863636
19 C2F 0.421053 0.77027
20 MTX 0.410714 0.779412
Similar Ligands (3D)
Ligand no: 1; Ligand: FOL; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GPB 0.9445
2 DDF 0.9356
3 MOT 0.9261
4 GHW 0.9127
5 GHC 0.8834
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4T; Ligand: NAP; 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: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P4T; Ligand: NAP; 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: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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