Receptor
PDB id Resolution Class Description Source Keywords
6NMX 1.97 Å EC: 4.2.3.1 THREONINE SYNTHASE FROM BACILLUS SUBTILIS ATCC 6633 WITH PLP BACILLUS SUBTILIS SUBSP. SPIZIZENII THRC THREONINE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF BACILLUS SUBTILIS ATCC 6633 SELF-RESISTANCE TO THE PHOSPHONO-OLIGOPEPTIDE ANTIB RHIZOCTICIN. ACS CHEM. BIOL. V. 14 742 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LJS C:401;
D:401;
A:401;
B:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
424.237 C13 H18 N2 O10 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NMX 1.97 Å EC: 4.2.3.1 THREONINE SYNTHASE FROM BACILLUS SUBTILIS ATCC 6633 WITH PLP BACILLUS SUBTILIS SUBSP. SPIZIZENII THRC THREONINE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF BACILLUS SUBTILIS ATCC 6633 SELF-RESISTANCE TO THE PHOSPHONO-OLIGOPEPTIDE ANTIB RHIZOCTICIN. ACS CHEM. BIOL. V. 14 742 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6NMX - LJS C13 H18 N2 O10 P2 CC1=C(/C(=....
2 6CGQ - F0G C11 H15 N2 O7 P Cc1c(c(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 2 families.
1 3AEX - AN7 C11 H12 N O8 P Cc1c(c(c(c....
2 1V7C - HEY C13 H20 N2 O10 P2 Cc1c(c(c(c....
3 6NMX - LJS C13 H18 N2 O10 P2 CC1=C(/C(=....
4 6CGQ - F0G C11 H15 N2 O7 P Cc1c(c(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 2 families.
1 3AEX - AN7 C11 H12 N O8 P Cc1c(c(c(c....
2 1V7C - HEY C13 H20 N2 O10 P2 Cc1c(c(c(c....
3 6NMX - LJS C13 H18 N2 O10 P2 CC1=C(/C(=....
4 6CGQ - F0G C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LJS; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 LJS 1 1
2 EMS 0.717949 0.87931
3 PLI 0.661972 0.925926
4 PM9 0.6 0.836066
5 P71 0.578313 0.892857
6 EJ1 0.569767 0.852459
7 P61 0.533333 0.793651
8 P3B 0.488889 0.912281
9 2B9 0.488636 0.774194
10 EBR 0.488095 0.810345
Similar Ligands (3D)
Ligand no: 1; Ligand: LJS; Similar ligands found: 4
No: Ligand Similarity coefficient
1 HEY 0.9821
2 0PR 0.8825
3 5DK 0.8596
4 PLP PVH 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NMX; Ligand: LJS; 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: 6nmx.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6NMX; Ligand: LJS; 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: 6nmx.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6NMX; Ligand: LJS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6nmx.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6NMX; Ligand: LJS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6nmx.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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