-->
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+]...
View in 3D viewer
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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
2 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 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....
3 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
4 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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....
3 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
4 3R6U ic50 = 30.5 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 with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 3r6u.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6CZY PMP 1.76056
2 6CGZ HL6 1.77305
3 1KQW RTL 2.23881
4 1F6D UDP 2.46479
5 2F2H XTG 2.8169
6 1DQE BOM 2.91971
7 5MHB PBG 3.16901
8 2JAJ D20 3.16901
9 3VPB ADP 3.19149
10 3OBK PBG 3.52113
11 3C0G 3AM 3.52113
12 1N5S ADL 3.57143
13 5N0F 7K2 3.87324
14 4JE5 PMP 3.87324
15 5A0R ACE GLU VAL ASN PRO 4.54545
16 5ENZ UDP 4.57746
17 4RPO T6C 5.38117
18 3EI9 PL6 6.69014
19 5GP0 GPP 6.71141
20 4IVN BMX 6.83453
21 4XVX P33 FDA 8.22622
22 3HEE R5P 8.72483
23 3K7S R52 9.49721
24 4RDN 6MD 10.1796
25 5Y9D FAD 11.2676
26 5NBW 8SK 12.1495
27 1MEX RAC 12.2066
28 6GU6 1QK 27.381
APoc FAQ
Feedback