Receptor
PDB id Resolution Class Description Source Keywords
3PPQ 1.91 Å NON-ENZYME: BINDING STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INSIGHTS MULTIPLE COMPATIBLE SOLUTES BINDING SPECIFICITIES OF BACILLS UBTILIS ABC TRANSPORTER OPUC BACILLUS SUBTILIS ALPHA-BETA-ALPHA SANDWICH OSMOPROTECTANT TRANSPORT PROTEIN
Ref.: STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INTO THE MULTIPLE COMPATIBLE SOLUTE BINDING SPECIFI THE BACILLUS SUBTILIS ABC TRANSPORTER OPUC BIOCHEM.J. V. 436 283 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 28 uM
104.171 C5 H14 N O C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PPQ 1.91 Å NON-ENZYME: BINDING STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INSIGHTS MULTIPLE COMPATIBLE SOLUTES BINDING SPECIFICITIES OF BACILLS UBTILIS ABC TRANSPORTER OPUC BACILLUS SUBTILIS ALPHA-BETA-ALPHA SANDWICH OSMOPROTECTANT TRANSPORT PROTEIN
Ref.: STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INTO THE MULTIPLE COMPATIBLE SOLUTE BINDING SPECIFI THE BACILLUS SUBTILIS ABC TRANSPORTER OPUC BIOCHEM.J. V. 436 283 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
2 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
3 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
2 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
3 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PPQ; Ligand: CHT; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 3ppq.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.006115 0.40935 2.32558
2 5CUQ NSC 0.02989 0.41248 2.99625
3 5M3E APR 0.01602 0.41172 4.84848
4 1UWZ THU 0.003861 0.42487 13.9706
Pocket No.: 2; Query (leader) PDB : 3PPQ; Ligand: CHT; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 3ppq.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NJ4 NAD 0.04758 0.43134 2.89389
2 3NJ4 AFX 0.04758 0.43134 2.89389
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