Receptor
PDB id Resolution Class Description Source Keywords
6NXZ 1.75 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF TRIMETHOPRIM-RESISTANT TYPE II DIHYDROF REDUCTASE IN COMPLEX WITH A BISBENZIMIDAZOLE INHIBITOR ESCHERICHIA COLI ANTIBIOTIC RESISTANCE; SELECTIVE INHIBITOR; R67 DHFR; SH3-LIBARREL ANTIBIOTIC OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF DIMERIC BISBENZIMIDAZOLE INHIBITORS TO AN EMERGENT TRIMETHOPRIM-RESISTANT TY DIHYDROFOLATE REDUCTASE GUIDES THE DESIGN OF MONOME ANALOGUES. ACS OMEGA V. 4 10056 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:104;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
D49 A:101;
Valid;
Atoms found LESS than expected: % Diff = 0.814;
Ki = 3.5 uM
578.571 C32 H26 N4 O7 c1cc(...
MRD A:102;
A:103;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
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: D49; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D49 1 1
2 LBA 0.817073 0.93617
Similar Ligands (3D)
Ligand no: 1; Ligand: D49; Similar ligands found: 0
No: Ligand Similarity coefficient
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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