Receptor
PDB id Resolution Class Description Source Keywords
6MPT 1.65 Å EC: 2.7.8.- TAGT BOUND TO LI-WTA BACILLUS SUBTILIS LYTR-CPS2A-PSR LCP COMPLEX TRANSFERASE
Ref.: SUBSTRATE PREFERENCES ESTABLISH THE ORDER OF CELL W ASSEMBLY IN STAPHYLOCOCCUS AUREUS. J. AM. CHEM. SOC. V. 140 2442 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C30 A:401;
 Valid;
 none;
 submit data
789.87 C38 H65 N O12 P2 CC(=C...
CL A:402;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MPT 1.65 Å EC: 2.7.8.- TAGT BOUND TO LI-WTA BACILLUS SUBTILIS LYTR-CPS2A-PSR LCP COMPLEX TRANSFERASE
Ref.: SUBSTRATE PREFERENCES ESTABLISH THE ORDER OF CELL W ASSEMBLY IN STAPHYLOCOCCUS AUREUS. J. AM. CHEM. SOC. V. 140 2442 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6MPT - C30 C38 H65 N O12 P2 CC(=CCC/C(....
2 4DE9 - VTP C40 H68 O7 P2 CC(=CCC/C(....
3 6MPS - JXD C46 H78 N2 O17 P2 CC(=CCC/C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6MPT - C30 C38 H65 N O12 P2 CC(=CCC/C(....
2 4DE9 - VTP C40 H68 O7 P2 CC(=CCC/C(....
3 6MPS - JXD C46 H78 N2 O17 P2 CC(=CCC/C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6MPT - C30 C38 H65 N O12 P2 CC(=CCC/C(....
2 4DE9 - VTP C40 H68 O7 P2 CC(=CCC/C(....
3 6MPS - JXD C46 H78 N2 O17 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C30; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 Q5S 1 1
2 C30 1 1
3 JXD 0.822222 0.970588
4 NG1 0.5 0.776119
5 GN1 0.5 0.776119
6 UD1 0.433628 0.696203
7 UD2 0.433628 0.696203
8 2F8 0.414634 0.641791
9 MAG 0.414634 0.641791
10 FPQ 0.406593 0.656716
Similar Ligands (3D)
Ligand no: 1; Ligand: C30; 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 : 6MPT; Ligand: C30; 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: 6mpt.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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