Receptor
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
485 A:421;
Valid;
none;
ic50 = 4 nM
384.381 C17 H24 N2 O8 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1Y42 - TYR C9 H11 N O3 c1cc(ccc1C....
6 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
7 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
8 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
9 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
10 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 485; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 485 1 1
2 DTY 0.442623 0.613636
3 TYR 0.442623 0.613636
4 TYC 0.42623 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JIL; Ligand: 485; 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: 1jil.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JIL; Ligand: 485; 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: 1jil.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JIL; Ligand: 485; 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: 1jil.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JIL; Ligand: 485; 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: 1jil.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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