Receptor
PDB id Resolution Class Description Source Keywords
3R6U 1.61 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CHOLINE BINDING PROTEIN OPUBC FROM BACI SUBTILIS BACILLUS SUBTILIS SUBSTRATE BINDING PROTEIN CHOLINE BINDING ABC-TRANSPORTEREXTRACELLULAR TRANSPORT PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF THE SUBSTRATE-BINDING PROT FROM BACILLUS SUBTILIS IN COMPLEX WITH CHOLINE. J.MOL.BIOL. V. 411 53 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:285;
Valid;
none;
ic50 = 30.5 uM
104.171 C5 H14 N O C[N+]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R6U 1.61 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CHOLINE BINDING PROTEIN OPUBC FROM BACI SUBTILIS BACILLUS SUBTILIS SUBSTRATE BINDING PROTEIN CHOLINE BINDING ABC-TRANSPORTEREXTRACELLULAR TRANSPORT PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF THE SUBSTRATE-BINDING PROT FROM BACILLUS SUBTILIS IN COMPLEX WITH CHOLINE. J.MOL.BIOL. V. 411 53 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3R6U ic50 = 30.5 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 : 3R6U; Ligand: CHT; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3r6u.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KQW RTL 0.01056 0.40432 2.23881
2 1F6D UDP 0.003515 0.40208 2.46479
3 2F2H XTG 0.001212 0.48909 2.8169
4 2JAJ D20 0.008002 0.41013 3.16901
5 3PE2 E1B 0.03606 0.40985 3.52113
6 3C0G 3AM 0.01488 0.40487 3.52113
7 1N5S ADL 0.001082 0.46239 3.57143
8 5N0F 7K2 0.007518 0.42701 3.87324
9 5A0R ACE GLU VAL ASN PRO 0.01735 0.40834 4.54545
10 4XVX P33 FDA 0.04291 0.40132 8.22622
11 4RDN 6MD 0.009658 0.42755 10.1796
12 1MEX RAC 0.001891 0.41522 12.2066
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