Receptor
PDB id Resolution Class Description Source Keywords
5JXZ 1.88 Å EC: 5.4.4.2 A LOW MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, ENT ESCHERICHIA COLI O157:H7 CHORISMATE ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ISC B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
ISJ B:403;
A:403;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JXZ 1.88 Å EC: 5.4.4.2 A LOW MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, ENT ESCHERICHIA COLI O157:H7 CHORISMATE ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
70% 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 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
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 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ISC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISC 1 1
2 QLI 0.55102 0.714286
Ligand no: 2; Ligand: ISJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ISJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JXZ; Ligand: ISJ; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5jxz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q BEZ 25.3197
2 2FN1 SAL 30.9463
Pocket No.: 2; Query (leader) PDB : 5JXZ; Ligand: ISC; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5jxz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q BEZ 25.3197
2 2FN1 SAL 30.9463
Pocket No.: 3; Query (leader) PDB : 5JXZ; Ligand: ISJ; 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: 5jxz.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JXZ; Ligand: ISC; 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: 5jxz.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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