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;
Ki = 0.8 uM
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 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....
70% Homology Family (8)
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 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
7 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (16)
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 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
8 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
9 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 5ND5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
11 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
12 1QGD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
13 2R5N Kd = 700 uM R5P C5 H11 O8 P C(C(C(C(C=....
14 2R8O - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
15 2R8P - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
16 5HHT - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N1T; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 N1T 1 1
2 TDP 0.674699 1
3 TPP 0.556818 0.985714
4 V4E 0.532609 0.985714
5 TMV 0.494624 0.944444
6 TPS 0.494253 0.942857
7 2TP 0.478723 0.918919
8 FTP 0.462366 0.847222
9 VNP 0.457447 0.945205
10 5SR 0.401961 0.958333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TKB; Ligand: N1T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1tkb.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TKB; Ligand: N1T; Similar sites found: 61
This union binding pocket(no: 2) in the query (biounit: 1tkb.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TME UDP 0.0373 0.40236 1.2848
2 2X7J TPP 0.001922 0.42594 1.65563
3 2C31 TZD 0.009626 0.40622 1.76056
4 2C31 ADP 0.00997 0.40504 1.76056
5 5F91 5WJ 0.02572 0.41075 1.81818
6 1T9D PYD 0.00455 0.44493 1.92024
7 2VBF TPP 0.0001738 0.42919 2.10526
8 3W9F I3P 0.04285 0.40914 2.30769
9 2Z49 AMG 0.003333 0.46039 2.31481
10 2Z48 NGA 0.00739 0.42099 2.31481
11 2BES RES 0.03366 0.40121 2.32558
12 1QPB PYM 0.0005108 0.44617 2.48668
13 1QPB TPP 0.0006097 0.44307 2.48668
14 2YIC TPP 0.00001873 0.4998 2.50737
15 3RE4 TO1 0.01932 0.41717 2.71318
16 3AI7 TPP 0.000000000102 0.61447 2.94985
17 1ZJ6 G3D 0.03221 0.40218 3.20856
18 1B09 PC 0.0389 0.41274 3.39806
19 2NUN ADP 0.01931 0.42119 3.40557
20 3EYA TDP 0.002671 0.42007 4.00729
21 4CCN OGA 0.04508 0.40732 4.06852
22 5M1Z 6LW AHR 0.02031 0.4023 4.08719
23 4Q86 AMP 0.02777 0.40208 4.26621
24 1L8N GCW 0.01086 0.40018 4.27729
25 3IAE D7K 0.0005535 0.43248 4.38596
26 2UZ1 TPP 0.0003522 0.45616 4.4405
27 2BCG GER 0.03869 0.40516 4.85437
28 3I6B KDO 0.006876 0.4497 5
29 4RJK TPP 0.001453 0.42493 5.25394
30 4RJK TDL 0.001169 0.42295 5.25394
31 4RJK PYR 0.03711 0.4026 5.25394
32 4K7O EKZ 0.04255 0.4052 5.35714
33 2WQ4 SFU 0.04773 0.4064 5.76923
34 5W0N UPU 0.0155 0.41457 6.20347
35 5GZZ GSH 0.048 0.4001 6.88073
36 2CHT TSA 0.03297 0.41283 7.08661
37 1T3D CYS 0.0335 0.41625 7.26644
38 3QIN P1Y 0.03995 0.401 7.33333
39 3EXH TPP 0.000001199 0.58035 7.59162
40 5EXE 5SR 0.001184 0.42274 7.59494
41 1UPA TPP 0.002834 0.41901 7.66962
42 2OZL TPP 0.000001093 0.47407 7.94521
43 3NOJ PYR 0.01201 0.43604 7.98319
44 5TQZ GLC 0.02905 0.41928 8.66667
45 4ZI2 GNP 0.01311 0.40214 9.02256
46 5B48 TDN 0.0007985 0.4293 9.2504
47 5J3Z 6FQ 0.02726 0.41101 9.375
48 2IYF UDP 0.01413 0.41305 9.39759
49 3GJ0 GDP 0.02724 0.40946 9.50226
50 4P5E N6P 0.01074 0.40597 9.86842
51 3DVA TPW 0.0000005527 0.57112 10.2981
52 1RP7 TZD 0.000000000637 0.68405 10.472
53 1W85 TDP 0.000001458 0.57661 10.5978
54 3AHC TPP 0.000006972 0.47649 10.767
55 1UMD TDP COI 0.000009134 0.46138 10.8992
56 2QLU ADE 0.02381 0.41175 11.465
57 2O1S TDP 0.00000107 0.61014 11.7552
58 1I06 TZL 0.0198 0.42488 16.1111
59 2ZQO NGA 0.03621 0.41117 20
60 2XKO AKG 0.04021 0.40817 20.2247
61 4Y3O OGA 0.04623 0.40714 45.4545
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