Receptor
PDB id Resolution Class Description Source Keywords
1C3Q 2 Å EC: 2.7.1.50 CRYSTAL STRUCTURE OF NATIVE THIAZOLE KINASE IN THE MONOCLINI BACILLUS SUBTILIS ALPHA-BETA ATP BINDING KINASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTH KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION. BIOCHEMISTRY V. 39 7868 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:304;
Invalid;
none;
submit data
35.453 Cl [Cl-]
TZE A:301;
A:302;
B:303;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
143.207 C6 H9 N O S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C3Q 2 Å EC: 2.7.1.50 CRYSTAL STRUCTURE OF NATIVE THIAZOLE KINASE IN THE MONOCLINI BACILLUS SUBTILIS ALPHA-BETA ATP BINDING KINASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTH KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION. BIOCHEMISTRY V. 39 7868 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ESQ - TZP C6 H10 N O4 P S Cc1c(scn1)....
2 1EKK - TZE C6 H9 N O S Cc1c(scn1)....
3 1C3Q - TZE C6 H9 N O S Cc1c(scn1)....
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 1ESQ - TZP C6 H10 N O4 P S Cc1c(scn1)....
2 1EKK - TZE C6 H9 N O S Cc1c(scn1)....
3 1C3Q - TZE C6 H9 N O S Cc1c(scn1)....
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: TZE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TZE 1 1
2 TZP 0.488372 0.604167
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C3Q; Ligand: TZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1c3q.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1C3Q; Ligand: TZE; 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: 1c3q.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1C3Q; Ligand: TZE; Similar sites found: 20
This union binding pocket(no: 3) in the query (biounit: 1c3q.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LVG ADP 0.01732 0.41822 None
2 4WZ6 ATP 0.01891 0.41984 1.76056
3 4NZ6 DGL 0.03128 0.40421 1.76056
4 4XFR CIT 0.01434 0.42818 2.11268
5 2J5V PCA 0.003757 0.46039 3.16901
6 2CBZ ATP 0.009877 0.44408 3.37553
7 1LNX URI 0.03951 0.40037 3.7037
8 4BQS ADP 0.02972 0.40583 4.54545
9 1JJ7 ADP 0.008388 0.44854 4.61538
10 2PZE ATP 0.005742 0.45232 4.80349
11 2VVG ADP 0.01025 0.43816 4.92958
12 3LRE ADP 0.01913 0.42411 4.92958
13 1JI0 ATP 0.02081 0.41402 5
14 2AJH MET 0.02687 0.40751 6.63265
15 4AG5 ADP 0.02848 0.41015 6.69014
16 3H4S ADP 0.02089 0.41991 7.04225
17 1XPJ TLA 0.02882 0.41246 7.93651
18 4YMU ATP 0.01939 0.41135 8.63636
19 3B5J 12D 0.03707 0.40074 9.87654
20 5LB3 ADP 0.03016 0.40147 11.6197
Feedback