Receptor
PDB id Resolution Class Description Source Keywords
4I9A 2.1 Å EC: 2.4.2.19 CRYSTAL STRUCTURE OF SUS SCROFA QUINOLINATE PHOSPHORIBOSYLTR IN COMPLEX WITH NICOTINATE MONONUCLEOTIDE SUS SCROFA TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SUS SCROFA QUINOLINATE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH NICOTINAT MONONUCLEOTIDE PLOS ONE V. 8 62027 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCN A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
335.204 C11 H14 N O9 P c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I9A 2.1 Å EC: 2.4.2.19 CRYSTAL STRUCTURE OF SUS SCROFA QUINOLINATE PHOSPHORIBOSYLTR IN COMPLEX WITH NICOTINATE MONONUCLEOTIDE SUS SCROFA TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SUS SCROFA QUINOLINATE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH NICOTINAT MONONUCLEOTIDE PLOS ONE V. 8 62027 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4I9A - NCN C11 H14 N O9 P c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2JBM - SRT C4 H6 O6 [C@H]([C@H....
2 4I9A - NCN C11 H14 N O9 P 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 2 families.
1 2JBM - SRT C4 H6 O6 [C@H]([C@H....
2 3C2R Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
3 3C2F Kd = 10.1 mM PRP C5 H13 O14 P3 C([C@@H]1[....
4 3C2O Kd = 0.45 mM NTM C7 H5 N O4 c1cc(c(nc1....
5 3C2V Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
6 4I9A - NCN C11 H14 N O9 P c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NCN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 NCN 1 1
2 NMN 0.647887 0.892308
3 NXX 0.53 0.808219
4 DND 0.53 0.808219
5 NNR 0.492958 0.742424
6 8ID 0.462264 0.74359
7 NAJ 0.432432 0.780822
8 NHD 0.424779 0.805556
9 NAD 0.424779 0.805556
10 A3D 0.417391 0.794521
11 NFD 0.417391 0.763158
12 NGD 0.414414 0.74359
13 NBP 0.413223 0.74359
14 AMP NAD 0.412281 0.805556
15 N01 0.401709 0.780822
16 NDO 0.4 0.794521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I9A; Ligand: NCN; 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: 4i9a.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I9A; Ligand: NCN; 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: 4i9a.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4I9A; Ligand: NCN; 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: 4i9a.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4I9A; Ligand: NCN; 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: 4i9a.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4I9A; Ligand: NCN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4i9a.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4I9A; Ligand: NCN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4i9a.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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