Receptor
PDB id Resolution Class Description Source Keywords
5XT0 1.15 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE IN COMPLEX WITH TPP INTER VIII FROM PICHIA STIPITIS SCHEFFERSOMYCES STIPITIS CBS 6054 TRANSKETOLASE TRANSFERASE
Ref.: EVIDENCE OF DIRADICALS INVOLVED IN THE YEAST TRANSK CATALYZED KETO-TRANSFERRING REACTIONS. CHEMBIOCHEM V. 19 2395 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:703;
A:706;
A:707;
A:708;
A:704;
A:705;
A:702;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
CA A:701;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
T6F A:709;
 Valid;
 none;
 submit data
685.45 C18 H32 N4 O16 P3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XU2 0.97 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE IN COMPLEX WITH TPP_III A FRUCTOSE-6-PHOSPHATE FROM PICHIA STIPITIS SCHEFFERSOMYCES STIPITIS CBS 6054 TRANSKETOLASE TRANSFERASE
Ref.: EVIDENCE OF DIRADICALS INVOLVED IN THE YEAST TRANSK CATALYZED KETO-TRANSFERRING REACTIONS. CHEMBIOCHEM V. 19 2395 2018
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5XSA - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
3 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
4 5XU9 - 8N9 C14 H22 N4 O9 P2 S Cc1ncc(c(n....
5 5XRV - F6R C6 H13 O9 P C([C@H]([C....
6 5XS6 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
7 5XSB - 8EL C12 H20 N4 O7 P2 S Cc1ncc(c(n....
8 5XSM - 8EO C12 H21 N4 O7 P2 S Cc1ncc(c(n....
9 5XUF - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
10 5XVT - 8FL C12 H20 N4 O8 P2 S Cc1ncc(c(n....
11 5XTV - 8EF C12 H20 N4 O7 P2 S Cc1ncc(c(n....
12 5XQK - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
13 5XPS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
14 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
15 5XU2 - F6R C6 H13 O9 P C([C@H]([C....
16 5XT4 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
17 5XTX - 8ML C18 H33 N4 O16 P3 S Cc1ncc(c(n....
18 5XT0 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
19 5XQA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
20 5XTL - 8GF C5 H7 N3 Cc1nccc(n1....
21 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[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: T6F; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 T6F 1 1
2 T5X 0.875 1
3 1Y7 TDP 0.666667 0.974359
4 AUJ 0.653465 0.949367
5 TDL 0.640777 0.95
6 TDK 0.634615 0.949367
7 TDP DX5 0.630631 0.974359
8 D7K 0.59292 0.9375
9 TDW 0.582524 0.923077
10 THV 0.580952 0.911392
11 WWF 0.575472 0.9125
12 O2T 0.574074 0.9375
13 HTL 0.567308 0.911392
14 TD6 0.544643 0.901235
15 THY 0.541284 0.9
16 TD9 0.535088 0.901235
17 TD8 0.535088 0.901235
18 TOG 0.513274 0.901235
19 THW 0.508772 0.911392
20 8PA 0.508197 0.9
21 5SR 0.477477 0.875
22 TPP 0.476636 0.897436
23 1U0 0.447368 0.871795
24 V4E 0.446429 0.897436
25 PYI 0.436364 0.797468
26 TPW 0.435185 0.807692
27 S1T 0.433628 0.820513
28 R1T 0.433628 0.820513
29 S6P TDP 0.433071 0.869048
30 8ML 0.433071 0.869048
31 8EO 0.40708 0.831325
32 TDP 0.403509 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: T6F; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XU2; Ligand: 8EL; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5XU2; Ligand: 8EL; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5XU2; Ligand: TPP; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5XU2; Ligand: TPP; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5XU2; Ligand: F6R; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5XU2; Ligand: F6R; 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: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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