Receptor
PDB id Resolution Class Description Source Keywords
1GPU 1.86 Å EC: 2.2.1.1 TRANSKETOLASE COMPLEX WITH REACTION INTERMEDIATE SACCHAROMYCES CEREVISIAE TRANSFERASE(KETONE RESIDUES) TRANSFERASE
Ref.: SNAPSHOT OF A KEY INTERMEDIATE IN ENZYMATIC THIAMIN CATALYSIS: CRYSTAL STRUCTURE OF THE ALPHA-CARBANION (ALPHA,BETA-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE IN ACTIVE SITE OF TRANSKETOLASE FROM SACCHAROMYCES CER PROC.NATL.ACAD.SCI.USA V. 99 591
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1681;
B:1681;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
THD A:1682;
B:1682;
 Valid;
Valid;
 none;
none;
 submit data
484.358 C14 H22 N4 O9 P2 S Cc1nc...
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: THD; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 8N9 1 1
2 THD 1 1
3 TDN 0.864198 0.9375
4 TDM 0.804878 0.936709
5 TD7 0.804598 0.914634
6 TZD 0.682353 0.855422
7 8FL 0.55914 0.865854
8 8EL 0.55914 0.865854
9 QSP 0.528302 0.939024
10 ZP1 0.491071 0.927711
11 8EF 0.445545 0.809524
12 TPU 0.443299 0.752941
13 TPW 0.424242 0.775
14 S1T 0.423077 0.7875
15 R1T 0.423077 0.7875
16 1TP 0.422018 0.890244
17 TDW 0.419048 0.864198
18 PYI 0.411765 0.743902
19 TPP 0.411765 0.839506
20 1U0 0.411215 0.8375
21 G8G 0.405941 0.804878
22 HTL 0.40566 0.853659
23 TOG 0.401786 0.845238
24 THY 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: THD; Similar ligands found: 14
No: Ligand Similarity coefficient
1 THV 0.9427
2 TDP COI 0.9178
3 AUJ 0.9160
4 WWF 0.9148
5 5SR 0.8958
6 8EO 0.8842
7 TDL 0.8823
8 TDP 0.8812
9 TPP PYR 0.8807
10 TD6 0.8719
11 THW 0.8686
12 TDK 0.8625
13 HE3 0.8624
14 TD8 0.8579
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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