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: 13
This union binding pocket(no: 1) in the query (biounit: 5cge.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HES 032 0.02543 0.40095 1.80505
2 3GGF GVD 0.005696 0.40047 2.16606
3 4U44 3D9 0.004247 0.43266 2.52708
4 3KDU NKS 0.02346 0.42764 3.61011
5 1ZX5 LFR 0.01406 0.40177 4
6 3AQV TAK 0.001414 0.45617 5.41516
7 5IXJ THR 0.03459 0.40338 6.13718
8 2WA2 SAM 0.01299 0.40464 6.15942
9 1N4W FAD 0.02885 0.4203 7.22022
10 2AJH MET 0.003761 0.43168 7.65306
11 4WNP 3RJ 0.00261 0.41408 8.7108
12 5M3E APR 0.01818 0.41416 9.09091
13 2UYQ SAM 0.01255 0.40729 10.3226
Pocket No.: 2; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found: 13
This union binding pocket(no: 5) in the query (biounit: 5cge.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 12AS AMP 0.02455 0.41157 2.52708
2 1QZR ANP 0.03461 0.40232 2.52708
3 2ZE7 AMP 0.03106 0.40344 2.7668
4 2ZE7 DST 0.03297 0.40344 2.7668
5 1BRW URA 0.007253 0.41463 2.88809
6 5H2D ERG 0.02654 0.40411 2.88809
7 3NW7 LGV 0.0288 0.42439 3.61011
8 5O4J PJL 0.04302 0.40548 3.64964
9 4JAL SAH 0.01855 0.40719 3.97112
10 3F6R FMN 0.01872 0.40515 5.40541
11 1VBO MAN MAN MAN 0.002026 0.44173 8.72483
12 3VPB GLU 0.009227 0.4084 11.9134
13 3O0G 3O0 0.01792 0.40418 16.7785
Pocket No.: 6; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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