Receptor
PDB id Resolution Class Description Source Keywords
5WGC 2.15 Å EC: 2.3.1.- PROPIONYL-DPSC IN COMPLEX WITH OXETANE-BEARING PROBE STREPTOMYCES PEUCETIUS ENZYME-PROBE COMPLEX TRANSFERASE
Ref.: AN OXETANE-BASED POLYKETIDE SURROGATE TO PROBE SUBS BINDING IN A POLYKETIDE SYNTHASE. J. AM. CHEM. SOC. V. 140 4961 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AFY A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
472.448 C16 H29 N2 O10 P S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WGC 2.15 Å EC: 2.3.1.- PROPIONYL-DPSC IN COMPLEX WITH OXETANE-BEARING PROBE STREPTOMYCES PEUCETIUS ENZYME-PROBE COMPLEX TRANSFERASE
Ref.: AN OXETANE-BASED POLYKETIDE SURROGATE TO PROBE SUBS BINDING IN A POLYKETIDE SYNTHASE. J. AM. CHEM. SOC. V. 140 4961 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5WGC - AFY C16 H29 N2 O10 P S CC(C)(COP(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5WGC - AFY C16 H29 N2 O10 P S CC(C)(COP(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5WGC - AFY C16 H29 N2 O10 P S CC(C)(COP(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AFY; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 AFY 1 1
2 H2V 0.585366 0.867647
3 PSR 0.578313 0.867647
4 PNS 0.571429 0.865672
5 9EF 0.564103 0.814286
6 PAZ 0.540541 0.791045
7 9Z3 0.518072 0.850746
8 N7E 0.511628 0.816901
9 JQG 0.494382 0.838235
10 SH3 0.479167 0.792208
11 4PS 0.465116 0.865672
12 9Z6 0.457447 0.828571
13 3B2 0.436364 0.78481
14 MYM 0.428571 0.759494
15 S2N 0.423077 0.805556
16 MZD 0.419355 0.78481
Similar Ligands (3D)
Ligand no: 1; Ligand: AFY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WGC; Ligand: AFY; 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: 5wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WGC; Ligand: AFY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback