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Receptor
PDB id Resolution Class Description Source Keywords
5XTV 0.93 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE IN COMPLEX WITH TPP INTER FROM PICHIA STIPITIS SCHEFFERSOMYCES STIPITIS CBS 6054 TRANSKETOLASE TRANSFERASE
Ref.: THE MESOMERIC EFFECT OF THIAZOLIUM ON NON-KEKULE DI IN PICHIA STIPITIS TRANSKETOLASE. ANGEW. CHEM. INT. ED. ENGL. V. 57 1802 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;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
8EF A:705;
Valid;
none;
submit data
426.322 C12 H20 N4 O7 P2 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 Ki = 0.8 uM 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 (33)
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 Ki = 0.8 uM 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 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
29 1QGD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
30 2R5N Kd = 700 uM R5P C5 H11 O8 P C(C(C(C(C=....
31 2R8O - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
32 2R8P - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
33 5HHT - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8EF; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 8EF 1 1
2 8EO 0.561798 0.860759
3 8EL 0.544444 0.934211
4 8ML 0.5 0.876543
5 TZD 0.48913 0.85
6 8FL 0.478723 0.860759
7 1TP 0.475248 0.77381
8 TDN 0.45 0.839506
9 TDM 0.44898 0.860759
10 THD 0.445545 0.809524
11 8N9 0.445545 0.809524
12 TD7 0.438095 0.819277
13 G8G 0.416667 0.775
14 TPU 0.410526 0.743902
15 TPW 0.40625 0.766234
16 AUJ 0.4 0.77381
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: 31
This union binding pocket(no: 1) in the query (biounit: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5WKC TP9 1.4771
2 1VRP IOM 1.5748
3 2YIC TPP 1.57819
4 2Q28 TPP 2.12766
5 3HQ9 OXL 2.89855
6 2AJ4 GLA 2.91971
7 6DEN FAD 2.93255
8 6DEN G8A 2.93255
9 6DEN TP9 2.93255
10 1KAR HSM 3.22581
11 3AHC TPP 3.29986
12 4WBD CIT 3.32717
13 2Z49 AMG 3.47222
14 1UMD TDP COI 3.54223
15 3B6R CRN 4.19948
16 1U6R IOM 4.30416
17 5AOV GLV 4.46429
18 2GCG DGY 4.54545
19 3ZUY TCH 4.95356
20 1C3X 8IG 5.6391
21 2BS3 CIT 6.69456
22 1QS0 TDP 6.80473
23 4YJK URA 8.73016
24 6AZQ C5J 8.77863
25 1RP7 TZD 9.89957
26 3AI7 TPP 10.6169
27 3EXH TPP 13.3739
28 2OZL TPP 14.7945
29 3DVA TPW 18.1572
30 1W85 TDP 18.4783
31 1OLS TDP 18.5
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: 31
This union binding pocket(no: 3) in the query (biounit: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5WKC TP9 1.4771
2 1VRP IOM 1.5748
3 2YIC TPP 1.57819
4 2Q28 TPP 2.12766
5 3HQ9 OXL 2.89855
6 2AJ4 GLA 2.91971
7 6DEN FAD 2.93255
8 6DEN G8A 2.93255
9 6DEN TP9 2.93255
10 1KAR HSM 3.22581
11 3AHC TPP 3.29986
12 4WBD CIT 3.32717
13 2Z49 AMG 3.47222
14 1UMD TDP COI 3.54223
15 3B6R CRN 4.19948
16 1U6R IOM 4.30416
17 5AOV GLV 4.46429
18 2GCG DGY 4.54545
19 3ZUY TCH 4.95356
20 1C3X 8IG 5.6391
21 2BS3 CIT 6.69456
22 1QS0 TDP 6.80473
23 4YJK URA 8.73016
24 6AZQ C5J 8.77863
25 1RP7 TZD 9.89957
26 3AI7 TPP 10.6169
27 3EXH TPP 13.3739
28 2OZL TPP 14.7945
29 3DVA TPW 18.1572
30 1W85 TDP 18.4783
31 1OLS TDP 18.5
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: 31
This union binding pocket(no: 5) in the query (biounit: 5xu2.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5WKC TP9 1.4771
2 1VRP IOM 1.5748
3 2YIC TPP 1.57819
4 2Q28 TPP 2.12766
5 3HQ9 OXL 2.89855
6 2AJ4 GLA 2.91971
7 6DEN FAD 2.93255
8 6DEN G8A 2.93255
9 6DEN TP9 2.93255
10 1KAR HSM 3.22581
11 3AHC TPP 3.29986
12 4WBD CIT 3.32717
13 2Z49 AMG 3.47222
14 1UMD TDP COI 3.54223
15 3B6R CRN 4.19948
16 1U6R IOM 4.30416
17 5AOV GLV 4.46429
18 2GCG DGY 4.54545
19 3ZUY TCH 4.95356
20 1C3X 8IG 5.6391
21 2BS3 CIT 6.69456
22 1QS0 TDP 6.80473
23 4YJK URA 8.73016
24 6AZQ C5J 8.77863
25 1RP7 TZD 9.89957
26 3AI7 TPP 10.6169
27 3EXH TPP 13.3739
28 2OZL TPP 14.7945
29 3DVA TPW 18.1572
30 1W85 TDP 18.4783
31 1OLS TDP 18.5
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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