Receptor
PDB id Resolution Class Description Source Keywords
4XZ6 2.2 Å NON-ENZYME: TRANSPORT TMOX IN COMPLEX WITH TMAO RUEGERIA POMEROYI (STRAIN ATCC 700808 15171 / DSS-3) ABC TRANSPORTER SUBSTRATE BINDING PROTEIN COMPLEX TRANSPOPROTEIN
Ref.: MECHANISTIC INSIGHT INTO TRIMETHYLAMINE N-OXIDE REC BY THE MARINE BACTERIUM RUEGERIA POMEROYI DSS-3 J.BACTERIOL. V. 197 3378 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:402;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
TRS B:403;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
GOL A:403;
A:404;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TMO A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 1.6 uM
75.11 C3 H9 N O C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XZ6 2.2 Å NON-ENZYME: TRANSPORT TMOX IN COMPLEX WITH TMAO RUEGERIA POMEROYI (STRAIN ATCC 700808 15171 / DSS-3) ABC TRANSPORTER SUBSTRATE BINDING PROTEIN COMPLEX TRANSPOPROTEIN
Ref.: MECHANISTIC INSIGHT INTO TRIMETHYLAMINE N-OXIDE REC BY THE MARINE BACTERIUM RUEGERIA POMEROYI DSS-3 J.BACTERIOL. V. 197 3378 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TMO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TMO 1 1
2 TMA 0.428571 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XZ6; Ligand: TMO; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 4xz6.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DR4 G4M 0.00854 0.42393 1.47493
2 3W8X FTK 0.007894 0.41316 2.0649
3 1MEX RAC 0.001593 0.46851 2.8169
4 3AVS OGA 0.005557 0.41857 2.94985
5 3PTQ NFG 0.01707 0.41443 2.94985
6 2VQZ MGT 0.0008435 0.45117 3.61446
7 1TIW FAD 0.02025 0.41654 5.01475
8 1TIW TFB 0.02025 0.41654 5.01475
9 2YKL NLD 0.004471 0.44811 5.09259
10 4Z9D NAD 0.004714 0.41334 5.14286
11 4K3H 1OM 0.02049 0.4065 7.62712
Pocket No.: 2; Query (leader) PDB : 4XZ6; Ligand: TMO; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4xz6.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QXV MTX 0.007483 0.40848 3.1746
2 2ARC ARA 0.006362 0.40243 3.65854
3 3AYI FAD 0.02425 0.43958 7.37463
4 4CB5 93G 0.003178 0.42131 8.38323
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