Receptor
PDB id Resolution Class Description Source Keywords
5T2Y 1.94 Å EC: 2.3.1.203 CRYSTAL STRUCTURE OF C. JEJUNI PGLD IN COMPLEX WITH 5-METHYL (METHYLAMINO)-2-PHENETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYL CAMPYLOBACTER JEJUNI SUBSP. JEJUNI SER(STRAIN ATCC 700819 / NCTC 11168) CAMPYLOBACTER JEJUNI BACTERIAL ACETYLTRANSFERASE INHIBITOR CTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: TARGETING BACILLOSAMINE BIOSYNTHESIS IN BACTERIAL P DEVELOPMENT OF INHIBITORS TO A BACTERIAL AMINO-SUGA ACETYLTRANSFERASE FROM CAMPYLOBACTER JEJUNI. J. MED. CHEM. V. 60 2099 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:202;
B:202;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
753 B:201;
A:201;
 Valid;
Valid;
 none;
none;
 ic50 = 2.2 uM
327.401 C17 H17 N3 O2 S Cc1c2...
DMS B:203;
A:204;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T2Y 1.94 Å EC: 2.3.1.203 CRYSTAL STRUCTURE OF C. JEJUNI PGLD IN COMPLEX WITH 5-METHYL (METHYLAMINO)-2-PHENETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYL CAMPYLOBACTER JEJUNI SUBSP. JEJUNI SER(STRAIN ATCC 700819 / NCTC 11168) CAMPYLOBACTER JEJUNI BACTERIAL ACETYLTRANSFERASE INHIBITOR CTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: TARGETING BACILLOSAMINE BIOSYNTHESIS IN BACTERIAL P DEVELOPMENT OF INHIBITORS TO A BACTERIAL AMINO-SUGA ACETYLTRANSFERASE FROM CAMPYLOBACTER JEJUNI. J. MED. CHEM. V. 60 2099 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 753; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 753 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 753; Similar ligands found: 3
No: Ligand Similarity coefficient
1 EBB 0.9259
2 W64 0.8707
3 EGX 0.8655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 3FS8 ACO 35.3535
2 3FS8 TDR 35.3535
3 3FS8 ACO 35.3535
4 3FS8 TDR 35.3535
Pocket No.: 2; Query (leader) PDB : 5T2Y; Ligand: 753; 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: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5T2Y; Ligand: 753; 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: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 4EA7 COA 46.9697
2 4EA7 JB2 46.9697
Pocket No.: 5; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
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