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Receptor
PDB id Resolution Class Description Source Keywords
1ITZ 2.3 Å EC: 2.2.1.1 MAIZE TRANSKETOLASE IN COMPLEX WITH TPP ZEA MAYS CALVIN CYCLE TRANSKETOLASE ZEA MAYS COFACTOR THIAMINE PYROPHOSPHATE PLANT TRANSFERASE
Ref.: STRUCTURE AND PROPERTIES OF AN ENGINEERED TRANSKETOLASE FROM MAIZE PLANT PHYSIOL. V. 132 1941 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1001;
B:1002;
C:1003;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP A:1002;
B:1003;
C:1004;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ITZ 2.3 Å EC: 2.2.1.1 MAIZE TRANSKETOLASE IN COMPLEX WITH TPP ZEA MAYS CALVIN CYCLE TRANSKETOLASE ZEA MAYS COFACTOR THIAMINE PYROPHOSPHATE PLANT TRANSFERASE
Ref.: STRUCTURE AND PROPERTIES OF AN ENGINEERED TRANSKETOLASE FROM MAIZE PLANT PHYSIOL. V. 132 1941 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5ND5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1ITZ - 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: TPP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ITZ; Ligand: TPP; Similar sites found with APoc: 91
This union binding pocket(no: 1) in the query (biounit: 1itz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3IAE D7K 1.22807
2 2NXW TPP 1.23894
3 2UZ1 TPP 1.24334
4 2OAT PFM 1.36674
5 3QDK QDK 1.3986
6 2X7J TPP 1.49007
7 2NUN ADP 1.85759
8 4BC5 5FX 1.85874
9 1T3D CYS 1.92593
10 1Q19 SSC 1.98807
11 4XWM CBK 2.07407
12 2J0B UDP 2.14286
13 2VBF TPP 2.22222
14 5A0U CHT 2.22222
15 2IYA UDP 2.35849
16 2C31 TZD 2.46479
17 2C31 ADP 2.46479
18 3NOJ PYR 2.52101
19 1QPB PYM 2.6643
20 1QPB TPP 2.6643
21 2VK4 TPP 2.6643
22 4G86 BNT 2.8169
23 1MLD CIT 2.86624
24 5ESO TDP 3.13589
25 5ESO ISC 3.13589
26 4C01 QY9 3.19149
27 1IZC PYR 3.24484
28 2YIC TPP 3.25926
29 4I90 CHT 3.30033
30 5URY PAM 3.42466
31 2AIQ BEN 3.4632
32 1UPA TPP 3.4904
33 2IHT TPP 3.4904
34 2IHU TP9 3.4904
35 4FBL SPD 3.55872
36 1ZPD DPX 3.69718
37 4JJF N2I 3.77907
38 5ZI9 FLC 3.84615
39 6CI9 F3V 3.861
40 3AB4 THR 3.93258
41 2DTJ THR 3.93258
42 2BMR 3NT 4.12371
43 1T9D P25 4.14815
44 1T9D FAD 4.14815
45 1T9D 1MM 4.14815
46 5WKC TP9 4.14815
47 5WKC AUJ 4.14815
48 1T9D PYD 4.14815
49 5AJU RP5 4.37956
50 2VFK AMP 4.39024
51 4MA6 28E 4.4586
52 2WPB ZZI 4.60526
53 4WBD CIT 4.62107
54 1U6R IOM 4.73684
55 3B8I OXL 4.87805
56 3AI7 TPP 4.88889
57 3LA3 2FT 4.93827
58 1VRP IOM 4.98688
59 2O1S TDP 5.31401
60 2XHK AKG 5.40541
61 2XKO AKG 5.61798
62 4RJK TPP 5.77933
63 4RJK TDL 5.77933
64 5B47 PYR 6.25
65 5B47 TPP 6.25
66 1QS0 TDP 6.38821
67 4D5G TPP 6.45161
68 4D5G FAD 6.45161
69 1UMD TDP COI 6.53951
70 2ZL4 ALA ALA ALA ALA 6.63265
71 3EYA TDP 6.73953
72 3EXH TPP 6.80628
73 3GUZ PAF 6.81818
74 2OZL TPP 7.12329
75 5A96 GTP 7.22892
76 1OZH HE3 7.59717
77 3AHC TPP 7.85185
78 5B48 TDN 8.19672
79 1D8C GLV 8.2963
80 3I6B KDO 8.88889
81 5TQZ GLC 9.33333
82 2VZZ SCA 9.63303
83 5EXE 5SR 10.3797
84 2PZE ATP 11.3537
85 4NTO 1PW 11.5942
86 5W6Y TRP 12.0253
87 3ZX4 2M8 12.7413
88 1OLS TDP 16.5
89 1RP7 TZD 17.7778
90 3DVA TPW 25.2308
91 1W85 TDP 25.3086
Pocket No.: 2; Query (leader) PDB : 1ITZ; Ligand: TPP; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 1itz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4LOC OXM 2.53165
2 6A46 DCM 2.73438
3 4LCQ URQ 3.46154
4 3MD0 GDP 3.94366
5 4IKZ AFS 4.93097
6 1C3X 8IG 7.14286
7 4B5W PYR 7.42188
8 4JGP PYR 8.75576
9 1CFV E3G 10.9244
10 3A76 SPD 11.3636
11 3ITJ CIT 11.8343
Pocket No.: 3; Query (leader) PDB : 1ITZ; Ligand: TPP; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1itz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSJ D7K 1.89394
2 1V5F FAD 2.03735
3 1V5F TPP 2.03735
4 4N7U 2JA 2.63158
5 6DEN G8A 2.66667
6 6DEN FAD 2.66667
7 6DEN TP9 2.66667
8 1ONI BEZ 3.62319
9 2OEM 1AE 3.63196
10 2VWT PYR 3.74532
11 2Q28 TPP 4.43262
12 4KGD TDP 4.47761
13 4KGD FAD 4.47761
14 4L80 OXL 7.18391
15 1P7T PYR 8.59259
Pocket No.: 4; Query (leader) PDB : 1ITZ; 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: 1itz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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