Receptor
PDB id Resolution Class Description Source Keywords
6mps 1.86 Å EC: 2.7.8.- TAGT BOUND TO LIIA-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
CL A:403;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
MG A:402;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
JXD A:401;
 Valid;
 none;
 submit data
993.062 C46 H78 N2 O17 P2 CC(=C...
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: JXD; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 JXD 1 1
2 C30 0.822222 0.970588
3 Q5S 0.822222 0.970588
4 NDG NAG NAG NAG NAG 0.464646 0.720588
5 NAG NAG NAG NAG NAG NAG 0.464646 0.720588
6 NAG NAG NAG NAG NAG 0.464646 0.720588
7 NAG NAG NAG NAG NAG NAG NAG NAG 0.464646 0.720588
8 GDL NAG 0.453608 0.705882
9 MBG A2G 0.44898 0.666667
10 NAG NAG NAG 0.447619 0.728571
11 NAG NAG NAG NAG 0.447619 0.728571
12 NAG NAG NAG NAG NAG NAG NAG 0.447619 0.728571
13 Z3Q NGA 0.439252 0.671053
14 NAG NOJ NAG NAG 0.431193 0.675676
15 Z4S NAG NAG 0.431193 0.680556
16 NAG NOJ NAG 0.431193 0.662162
17 BGC GAL NGA 0.423077 0.661765
18 6Y2 0.419643 0.65
19 GAL NGA A2G 0.413462 0.705882
20 BMA MAN NAG 0.411215 0.661765
21 A2G NAG 0.41 0.705882
22 AMV NAG AMU NAG 0.408696 0.7
23 NAG GAL NAG 0.407407 0.705882
24 NAG NGT NAG 0.40708 0.628205
25 M4O 0.40625 0.943662
26 NG1 0.404255 0.753623
27 GN1 0.404255 0.753623
28 GUM 0.403361 0.722222
29 NDG NAG 0.401961 0.720588
Similar Ligands (3D)
Ligand no: 1; Ligand: JXD; 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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