Receptor
PDB id Resolution Class Description Source Keywords
5XTX 1.05 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE IN COMPLEX WITH TPP INTER VII 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:704;
A:702;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
CA A:701;
Invalid;
none;
submit data
40.078 Ca [Ca+2...
8ML A:705;
Valid;
none;
submit data
686.458 C18 H33 N4 O16 P3 S Cc1nc...
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: 8ML; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 8ML 1 1
2 8EF 0.5 0.876543
3 8FL 0.4375 0.8
4 1TP 0.436975 0.845238
5 T6F 0.433071 0.869048
6 8EO 0.424779 0.758621
7 QSP 0.424 0.870588
8 T5X 0.421875 0.869048
9 ZP1 0.418605 0.860465
Similar Ligands (3D)
Ligand no: 1; Ligand: 8ML; Similar ligands found: 3
No: Ligand Similarity coefficient
1 S6P TDP 0.9504
2 1Y7 TDP 0.9032
3 TDP DX5 0.9000
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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