Receptor
PDB id Resolution Class Description Source Keywords
2qry 2.25 Å NON-ENZYME: BINDING PERIPLASMIC THIAMIN BINDING PROTEIN ESCHERICHIA COLI THIAMIN BINDING PROTEIN PERIPLASMIC ABC TRANSPORTER TRANSPORT PROTEIN
Ref.: STRUCTURAL SIMILARITIES BETWEEN THIAMIN-BINDING PROTEIN AND THIAMINASE-I SUGGEST A COMMON ANCESTOR BIOCHEMISTRY V. 47 1346 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TPS A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 2.3 nM
345.334 C12 H18 N4 O4 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QRY 2.25 Å NON-ENZYME: BINDING PERIPLASMIC THIAMIN BINDING PROTEIN ESCHERICHIA COLI THIAMIN BINDING PROTEIN PERIPLASMIC ABC TRANSPORTER TRANSPORT PROTEIN
Ref.: STRUCTURAL SIMILARITIES BETWEEN THIAMIN-BINDING PROTEIN AND THIAMINASE-I SUGGEST A COMMON ANCESTOR BIOCHEMISTRY V. 47 1346 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2QRY Kd = 2.3 nM TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2QRY Kd = 2.3 nM TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2QRY Kd = 2.3 nM TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 TPS 1 1
2 TPP 0.816901 0.957143
3 VNP 0.791667 0.917808
4 V4E 0.773333 0.957143
5 TDP 0.77027 0.942857
6 TMV 0.77027 0.943662
7 VIB 0.686567 0.782609
8 NDQ 0.617284 0.87013
9 FTP 0.6 0.871429
10 2TP 0.578313 0.891892
11 N1T 0.494253 0.942857
12 PYI 0.465909 0.84507
13 MP5 0.449275 0.705882
14 HTL 0.44086 0.917808
15 TDW 0.44086 0.930556
16 AUJ 0.4375 0.881579
17 THY 0.43299 0.905405
18 THV 0.427083 0.917808
19 TD6 0.425743 0.881579
20 WWF 0.42268 0.893333
21 5SR 0.421053 0.90411
22 TOG 0.42 0.881579
23 TD9 0.417476 0.881579
24 TD8 0.417476 0.881579
25 THW 0.415842 0.917808
26 TPW 0.41573 0.857143
27 TDL 0.414141 0.858974
28 TDK 0.41 0.881579
Similar Ligands (3D)
Ligand no: 1; Ligand: TPS; Similar ligands found: 7
No: Ligand Similarity coefficient
1 JPL 0.8988
2 5PP 0.8984
3 1US 0.8822
4 9LK 0.8786
5 O0D 0.8751
6 1S5 0.8749
7 4UJ 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QRY; Ligand: TPS; 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: 2qry.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QRY; Ligand: TPS; 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: 2qry.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QRY; Ligand: TPS; 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: 2qry.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QRY; Ligand: TPS; 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: 2qry.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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