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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(...
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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 with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 1c3q.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1LVG ADP None
2 4QM7 GTP None
3 3LN9 FLC 0.719424
4 1USI PHE 1.40845
5 4WZ6 ATP 1.76056
6 3A4M ADP 1.92308
7 2AWN ADP 2.11268
8 4XFR CIT 2.11268
9 5H4S RAM 2.11268
10 1Z17 ILE 2.11268
11 2YIP YIO 2.17391
12 3BGD PM6 2.30769
13 6A20 ADP 2.46479
14 2BO4 FLC 2.46479
15 1Q19 SSC 2.8169
16 4Y4V DAL 2.8169
17 4U00 ADP 2.86885
18 2J5V PCA 3.16901
19 4PPF FLC 3.16901
20 2CBZ ATP 3.37553
21 5W75 SUC 3.52113
22 4AU8 Z3R 3.52113
23 1RRC ADP 4.22535
24 1EWK GLU 4.57746
25 1JJ7 ADP 4.61538
26 2PZE ATP 4.80349
27 1JI0 ATP 5
28 5EQ8 HSO 5.05415
29 5CK5 GDP 5.98592
30 4JAL SAH 5.98802
31 4MRP GSH 6.33803
32 2AJH MET 6.63265
33 5L3S G 6.69014
34 3AQV TAK 6.88406
35 1Y7I SAL 7.08955
36 2CFC KPC 7.2
37 5TSH ADP 7.39437
38 2WHX ADP 7.74648
39 3NHB ADP 7.74648
40 1XPJ TLA 7.93651
41 4YMU ATP 8.63636
42 2O66 FLC 8.88889
43 1B0U ATP 9.54198
44 5LB3 ADP 11.6197
45 5YW5 ADE 18.4358
Pocket No.: 2; Query (leader) PDB : 1C3Q; Ligand: TZE; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 1c3q.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1JG3 VAL TYR PRO IAS HIS ALA 1.70213
2 1R0X ATP 1.76056
3 3W5J GDP 1.96078
4 4TL6 ANP 1.97628
5 1JPA ANP 2.46479
6 1KQN NAD 2.8169
7 3FXU TSU 2.8169
8 4EN4 ATP 2.8169
9 4EN4 GT1 2.8169
10 4EN4 GT0 2.8169
11 1IXI 2HP 3.16901
12 3G4Q MCH 3.16901
13 1FEC FAD 3.52113
14 5UR1 YY9 3.52113
15 4EWH T77 3.63636
16 1IZC PYR 3.87324
17 3LOO B4P 4.10959
18 1YVZ JPC 4.57746
19 4XF6 INS 4.92958
20 4XF6 LIP 4.92958
21 4XF6 ADP 4.92958
22 2CDN ADP 4.97512
23 2WPF FAD 5.28169
24 2WPF WPF 5.28169
25 4WOP CTP 5.77778
26 4XDA ADP 5.98592
27 4XDA RIB 5.98592
28 3COB ADP 5.98592
29 4AG5 ADP 6.69014
30 1VBO MAN MAN MAN 6.71141
31 3H4S ADP 7.04225
32 4FRZ ADP 7.04225
33 2WYV NAD 7.27969
34 3CQD ATP 7.39437
35 2RAB NAD 7.74648
36 1OXV ANP 8.4507
37 1G6H ADP 9.33852
38 3B5J 12D 9.87654
39 4J56 FAD 10.5263
40 1P3D ANP 11.2676
41 1GQY ACP 11.2676
42 2ABS ACP 12.6761
43 2W58 ADP 17.3267
Pocket No.: 3; Query (leader) PDB : 1C3Q; Ligand: TZE; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 1c3q.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1BG2 ADP 1.76056
2 4NZ6 DGL 1.76056
3 1T5C ADP 2.46479
4 3PTG 932 2.46479
5 2Y65 ADP 2.8169
6 2OFW ADX 2.88462
7 1LNX URI 3.7037
8 4BQS ADP 4.54545
9 2VVG ADP 4.92958
10 3LRE ADP 4.92958
11 2GKS ADP 4.92958
12 2KIN ADP 6.30252
13 1GOJ ADP 15.1408
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