Receptor
PDB id Resolution Class Description Source Keywords
5CGE 1.62 Å EC: 2.7.1.50 STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE THIM FROM STAPHYLOC AUREUS IN COMPLEX WITH SUBSTRATE ANALOG 2-(2-METHYL-1H-IMIDY L)ETHANOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MRORGANISM_TAXID: 282458 BACTERIAL THIAMINE BIOSYNTHESIS HYDROXYETHYLTHIAZOLE KINASESUBSTRATE ANALOG TRANSFERASE
Ref.: STRUCTURE OF THIM FROM VITAMIN B1 BIOSYNTHETIC PATH STAPHYLOCOCCUS AUREUS - INSIGHTS INTO A NOVEL PRO-D APPROACH ADDRESSING MRSA INFECTIONS. SCI REP V. 6 22871 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG C:303;
B:302;
C:302;
A:302;
E:302;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
51F E:301;
D:301;
B:301;
A:301;
D:302;
C:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
126.156 C6 H10 N2 O Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CGE 1.62 Å EC: 2.7.1.50 STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE THIM FROM STAPHYLOC AUREUS IN COMPLEX WITH SUBSTRATE ANALOG 2-(2-METHYL-1H-IMIDY L)ETHANOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MRORGANISM_TAXID: 282458 BACTERIAL THIAMINE BIOSYNTHESIS HYDROXYETHYLTHIAZOLE KINASESUBSTRATE ANALOG TRANSFERASE
Ref.: STRUCTURE OF THIM FROM VITAMIN B1 BIOSYNTHETIC PATH STAPHYLOCOCCUS AUREUS - INSIGHTS INTO A NOVEL PRO-D APPROACH ADDRESSING MRSA INFECTIONS. SCI REP V. 6 22871 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
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 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
4 1ESQ - TZP C6 H10 N O4 P S Cc1c(scn1)....
5 1EKK - TZE C6 H9 N O S Cc1c(scn1)....
6 1C3Q - TZE C6 H9 N O S Cc1c(scn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 51F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 51F 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5CGE; Ligand: 51F; 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: 5cge.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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