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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 (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: 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 with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 1tkb.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1OZH HE3 1.41343
2 2X7J TPP 1.65563
3 2C31 TZD 1.76056
4 2C31 ADP 1.76056
5 2NXW TPP 1.76991
6 5A0U CHT 1.76991
7 1VRP IOM 1.83727
8 5WKC TP9 1.92024
9 1T9D P25 1.92024
10 1T9D FAD 1.92024
11 1T9D 1MM 1.92024
12 5WKC AUJ 1.92024
13 1T9D PYD 1.92024
14 5OKL PAM 2.04778
15 5ESO ISC 2.09059
16 5ESO TDP 2.09059
17 2VBF TPP 2.10526
18 5W6Y TRP 2.21519
19 2ACV UDP 2.37581
20 2VK4 TPP 2.48668
21 1QPB TPP 2.48668
22 1QPB PYM 2.48668
23 2YIC TPP 2.50737
24 4KIB 56D 2.52101
25 1Q19 SSC 2.58449
26 4XWM CBK 2.65487
27 2O7B HC4 2.68714
28 4G86 BNT 2.8169
29 3A72 AHR AHR 2.8169
30 2IYA UDP 2.83019
31 3LA3 2FT 2.88066
32 3AI7 TPP 2.94985
33 3AB4 THR 3.37079
34 4HVA 4HV 3.39623
35 2NUN ADP 3.40557
36 5URY PAM 3.42466
37 1ZPD DPX 3.69718
38 2FVK DUC 3.75671
39 4A59 AMP 3.92799
40 4YJK URA 3.96825
41 3EYA TDP 4.00729
42 4CCN OGA 4.06852
43 4D5G FAD 4.0747
44 4D5G TPP 4.0747
45 5M1Z 6LW AHR 4.08719
46 6CI9 F3V 4.2471
47 3ZX4 2M8 4.2471
48 5B47 PYR 4.27632
49 5B47 TPP 4.27632
50 3IAE D7K 4.38596
51 4WGF HX2 4.39024
52 2UZ1 TPP 4.4405
53 5Z49 RUB 4.60251
54 2GWH PCI 4.69799
55 1QS0 TDP 4.73373
56 4GOJ GNP 4.7619
57 3I6B KDO 5
58 4RJK TPP 5.25394
59 4RJK TDL 5.25394
60 3X27 TRP 5.37313
61 5OJY CIT 5.51181
62 4S1D 41M 5.60748
63 6FOF LAT 5.61225
64 4WBD CIT 5.73013
65 2WQ4 SFU 5.76923
66 1CFV E3G 6.19469
67 5W0N UPU 6.20347
68 2VFK AMP 6.34146
69 6F4W FMC 6.43777
70 4MPO AMP 6.53595
71 4UDK NDG 6.62824
72 3A76 SPD 6.81818
73 3B6R CRN 6.82415
74 2PZE ATP 6.9869
75 3TLC 7MD 7.27763
76 2F7A CCU 7.32759
77 1M3U KPL 7.57576
78 3EXH TPP 7.59162
79 5EXE 5SR 7.59494
80 6AZQ C5J 7.63359
81 2IHT TPP 7.66962
82 1UPA TPP 7.66962
83 2OZL TPP 7.94521
84 3NOJ PYR 7.98319
85 4C1Q SAH 8
86 3ITJ CIT 8.57988
87 1C3X 8IG 8.64662
88 4C01 QY9 8.86525
89 4ZI2 GNP 9.02256
90 5B48 TDN 9.2504
91 1ZOY UQ1 9.28571
92 2IYF UDP 9.39759
93 3GJ7 GDP 9.50226
94 5BXQ GDP 9.72222
95 3DVA TPW 10.2981
96 1RP7 TZD 10.472
97 1W85 TDP 10.5978
98 3AHC TPP 10.767
99 1UMD TDP COI 10.8992
100 3HQ9 OXL 11.3043
101 2O1S TDP 11.7552
102 3KIF GDL 12.2642
103 3IWD M2T 12.9032
104 1U6R IOM 13.1579
105 2R0H CTO 13.4146
106 3GJ5 GDP 14.7059
107 3GJ3 GDP 15.1515
108 3GJ4 GDP 15.1515
109 3CH5 GDP 17.3077
110 1OLS TDP 18
111 2XKO AKG 20.2247
112 4Y3O OGA 45.4545
Pocket No.: 2; Query (leader) PDB : 1TKB; Ligand: N1T; Similar sites found with APoc: 61
This union binding pocket(no: 2) in the query (biounit: 1tkb.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4LHD GLY 1.62242
2 1SGJ OAA 1.76056
3 5F91 5WJ 1.81818
4 1JPA ANP 1.92308
5 5GMH RX8 2.20318
6 3W9F I3P 2.30769
7 2Z49 AMG 2.31481
8 2Z48 NGA 2.31481
9 2BES RES 2.32558
10 5A96 GTP 2.40964
11 3RE4 TO1 2.71318
12 6CZY PMP 2.76243
13 3WEC AUI 3.10263
14 5ENZ UDP 3.11688
15 1PFK ADP 3.125
16 1ZJ6 G3D 3.20856
17 2DTJ THR 3.37079
18 4NTO 1PW 3.38164
19 1B09 PC 3.39806
20 2AJ4 GLA 3.64964
21 4Q86 AMP 4.26621
22 4FBL SPD 4.27046
23 1L8N GCW 4.27729
24 5MB4 NDG 4.48878
25 1F6B GDP 4.54545
26 1SO0 GAL 4.65116
27 2BCG GER 4.85437
28 1FZQ GDP 4.97238
29 3BEO UDP 5.06667
30 4RJK PYR 5.25394
31 4K7O EKZ 5.35714
32 5ZI9 FLC 5.76923
33 4IKZ AFS 5.91716
34 4RDN 6MD 5.98802
35 4BLW AMP 6.22837
36 2BS3 CIT 6.40244
37 1NXJ TLA 6.55738
38 1DMY AZM 6.85484
39 5GZZ GSH 6.88073
40 2CHT TSA 7.08661
41 1T3D CYS 7.26644
42 3QIN P1Y 7.33333
43 5Y02 HBX 7.47664
44 5DEQ ARA 7.89474
45 5AJU RP5 8.39416
46 5TQZ GLC 8.66667
47 6HKE MLT 8.80503
48 5ZBL AMP 9.35961
49 5J3Z 6FQ 9.375
50 3GJ0 GDP 9.50226
51 3B8I OXL 9.7561
52 4P5E N6P 9.86842
53 1DNA CB3 10.9848
54 2QLU ADE 11.465
55 2BMR 3NT 11.8557
56 1KKR 2AS 13.5593
57 5WBF LAC 14.4444
58 5V7P SAH 14.7368
59 1I06 TZL 16.1111
60 4B5W PYR 17.9688
61 3ZCB ATP 22.7273
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