Receptor
PDB id Resolution Class Description Source Keywords
5NXY 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF OPUAC FROM B. SUBTILIS IN COMPLEX WITH ARSENOBETAINE BACILLUS SUBTILIS SUBSTRATE BINDING PROTEIN ARSEEN B. SUBTILIS CHOLINE-BINDIPROTEIN
Ref.: ARSENOBETAINE: AN ECOPHYSIOLOGICALLY IMPORTANT ORGANOARSENICAL CONFERS CYTOPROTECTION AGAINST OSMO STRESS AND GROWTH TEMPERATURE EXTREMES. ENVIRON. MICROBIOL. V. 20 305 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:302;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
1Y8 C:301;
A:301;
Valid;
Valid;
none;
none;
submit data
165.086 C5 H14 As O C[As]...
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 552 families.
1 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
2 3R6U Kd = 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 426 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 Kd = 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 322 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 Kd = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1Y8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1Y8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1Y8; Similar ligands found: 29
No: Ligand Similarity coefficient
1 2HE 0.9568
2 POA 0.9568
3 P7I 0.9531
4 VX 0.9530
5 XPO 0.9399
6 TAU 0.9348
7 8X3 0.9326
8 3Q7 0.9259
9 CHT 0.9222
10 PAE 0.9160
11 7VD 0.9091
12 TB6 0.9087
13 S0H 0.9084
14 PGA 0.9073
15 PCT 0.9069
16 PPF 0.9064
17 CP 0.9050
18 8FH 0.9045
19 ETM 0.9037
20 DZZ 0.9024
21 HSW 0.8931
22 SAT 0.8911
23 TAY 0.8807
24 GG6 0.8781
25 VAL 0.8716
26 THR 0.8687
27 CYS 0.8687
28 HV2 0.8682
29 BUB 0.8626
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3r6u.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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