Receptor
PDB id Resolution Class Description Source Keywords
1TKB 2.3 Å EC: 2.2.1.1 SPECIFICITY OF COENZYME BINDING IN THIAMIN DIPHOSPHATE DEPENDENT ENZYMES: CRYSTAL STRUCTURES OF YEAST T RANSKETOLASE IN COMPLEX WITH ANALOGS OF THIAMIN DI PHOSPHATE SACCHAROMYCES CEREVISIAE TRANSFERASE
Ref.: SPECIFICITY OF COENZYME BINDING IN THIAMIN DIPHOSPHATE-DEPENDENT ENZYMES. CRYSTAL STRUCTURES OF YEAST TRANSKETOLASE IN COMPLEX WITH ANALOGS OF THIAMIN DIPHOSPHATE. J.BIOL.CHEM. V. 269 10879 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:682;
B:682;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
N1T A:681;
B:681;
 Valid;
Valid;
 none;
none;
 Kd = 0.000000064 M
423.318 C13 H19 N3 O7 P2 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TKB 2.3 Å EC: 2.2.1.1 SPECIFICITY OF COENZYME BINDING IN THIAMIN DIPHOSPHATE DEPENDENT ENZYMES: CRYSTAL STRUCTURES OF YEAST T RANSKETOLASE IN COMPLEX WITH ANALOGS OF THIAMIN DI PHOSPHATE SACCHAROMYCES CEREVISIAE TRANSFERASE
Ref.: SPECIFICITY OF COENZYME BINDING IN THIAMIN DIPHOSPHATE-DEPENDENT ENZYMES. CRYSTAL STRUCTURES OF YEAST TRANSKETOLASE IN COMPLEX WITH ANALOGS OF THIAMIN DIPHOSPHATE. J.BIOL.CHEM. V. 269 10879 1994
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1NGS - E4P C4 H9 O7 P C([C@H]([C....
2 1TKB Kd = 0.000000064 M N1T C13 H19 N3 O7 P2 S Cc1ccc(c(n....
3 1TRK - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1GPU - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NGS - E4P C4 H9 O7 P C([C@H]([C....
2 1TKB Kd = 0.000000064 M N1T C13 H19 N3 O7 P2 S Cc1ccc(c(n....
3 1TRK - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1GPU - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
5 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 5XSA - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
7 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
8 5XU9 - 8N9 C14 H22 N4 O9 P2 S Cc1ncc(c(n....
9 5XRV - F6R C6 H13 O9 P C([C@H]([C....
10 5XS6 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
11 5XSB - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
12 5XSM - 8EO C12 H21 N4 O7 P2 S Cc1ncc(c(n....
13 5XUF - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
14 5XVT - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
15 5XTV - 8EF C12 H20 N4 O7 P2 S Cc1ncc(c(n....
16 5XQK - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
17 5XPS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
18 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 5XU2 - F6R C6 H13 O9 P C([C@H]([C....
20 5XT4 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
21 5XTX - 8ML C18 H33 N4 O16 P3 S Cc1ncc(c(n....
22 5XT0 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
23 5XQA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
24 5XTL - 8GF C5 H7 N3 Cc1nccc(n1....
25 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1R9J - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1NGS - E4P C4 H9 O7 P C([C@H]([C....
3 1TKB Kd = 0.000000064 M N1T C13 H19 N3 O7 P2 S Cc1ccc(c(n....
4 1TRK - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 1GPU - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
6 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
7 5XSA - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
8 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
9 5XU9 - 8N9 C14 H22 N4 O9 P2 S Cc1ncc(c(n....
10 5XRV - F6R C6 H13 O9 P C([C@H]([C....
11 5XS6 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
12 5XSB - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
13 5XSM - 8EO C12 H21 N4 O7 P2 S Cc1ncc(c(n....
14 5XUF - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
15 5XVT - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
16 5XTV - 8EF C12 H20 N4 O7 P2 S Cc1ncc(c(n....
17 5XQK - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
18 5XPS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
20 5XU2 - F6R C6 H13 O9 P C([C@H]([C....
21 5XT4 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
22 5XTX - 8ML C18 H33 N4 O16 P3 S Cc1ncc(c(n....
23 5XT0 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
24 5XQA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
25 5XTL - 8GF C5 H7 N3 Cc1nccc(n1....
26 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
27 5ND5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
28 6TJ8 - NDQ C12 H19 N4 O8 P2 S Cc1c(sc[n+....
29 6TJ9 - 5SP C5 H11 O8 P C([C@H]([C....
30 1QGD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
31 2R5N Kd = 700 uM R5P C5 H11 O8 P C(C(C(C(C=....
32 2R8O - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
33 2R8P - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
34 5HHT - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
35 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: N1T; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 N1T 1 1
2 TDP 0.674699 1
3 TPP 0.556818 0.985714
4 NDQ 0.544444 0.896104
5 V4E 0.532609 0.985714
6 TMV 0.494624 0.944444
7 TPS 0.494253 0.942857
8 2TP 0.478723 0.918919
9 FTP 0.462366 0.847222
10 VNP 0.457447 0.945205
11 5SR 0.401961 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: N1T; Similar ligands found: 10
No: Ligand Similarity coefficient
1 8EL 0.9504
2 8EO 0.9438
3 8EF 0.9429
4 8FL 0.9232
5 TPU 0.9121
6 TP9 0.9070
7 HTD 0.8984
8 TZD 0.8836
9 TPW 0.8808
10 DPX 0.8714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TKB; Ligand: N1T; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1tkb.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3AI7 TPP 2.94985
2 3AI7 TPP 2.94985
Pocket No.: 2; Query (leader) PDB : 1TKB; Ligand: N1T; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1tkb.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3AI7 TPP 2.94985
2 3AI7 TPP 2.94985
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