Receptor
PDB id Resolution Class Description Source Keywords
5A65 1.98 Å EC: 3.6.1.28 CRYSTAL STRUCTURE OF MOUSE THIAMINE TRIPHOSPHATASE IN COMPLEX WITH THIAMINE DIPHOSPHATE, ORTHOPHOSPHATE AND M AGNESIUM IONS. MUS MUSCULUS TRIPHOSPHATE TUNNEL METALLOENZYME HYDROLASE
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:500;
B:501;
A:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP B:1000;
A:1000;
Valid;
Valid;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
PO4 B:1001;
A:1001;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
EDO A:1100;
B:1100;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A65 1.98 Å EC: 3.6.1.28 CRYSTAL STRUCTURE OF MOUSE THIAMINE TRIPHOSPHATASE IN COMPLEX WITH THIAMINE DIPHOSPHATE, ORTHOPHOSPHATE AND M AGNESIUM IONS. MUS MUSCULUS TRIPHOSPHATE TUNNEL METALLOENZYME HYDROLASE
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A64 - V4E C12 H20 N4 O10 P3 S Cc1c(sc[n+....
2 5A65 - 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 1 families.
1 5A64 - V4E C12 H20 N4 O10 P3 S Cc1c(sc[n+....
2 5A65 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A64 - V4E C12 H20 N4 O10 P3 S Cc1c(sc[n+....
2 5A65 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 41
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 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A65; Ligand: TPP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 5a65.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.001563 0.46552 None
2 5I8T LAC 0.002707 0.45176 None
3 5KEW 6SB 0.009207 0.42642 None
4 5H9P TD2 0.02257 0.40455 None
5 3DZ6 PUT 0.005875 0.43736 1.1236
6 5JSP DQY 0.01177 0.42128 1.49254
7 3B00 16A 0.01149 0.41075 1.84332
8 1J3R 6PG 0.00633 0.42335 2.10526
9 2AXR ABL 0.03223 0.40073 2.18688
10 3W9F I3P 0.04812 0.40896 2.30415
11 3VV1 GAL FUC 0.00006871 0.53761 2.5
12 1W8S FBP 0.0101 0.40553 2.76498
13 3WG3 A2G GAL NAG FUC 0.01717 0.40632 2.80899
14 2RG0 CBI 0.004676 0.42102 3.22581
15 1UMZ BGC BGC XYS BGC XYS GAL 0.01341 0.41169 3.22581
16 3G3R ANP 0.00001245 0.57555 3.68664
17 3X01 AMP 0.0272 0.40212 3.68664
18 1SLT NDG GAL 0.008105 0.41968 3.73134
19 4NS0 PIO 0.008478 0.42002 3.7594
20 4YLZ LAT NAG GAL 0.009699 0.42574 3.92157
21 4QDI ATP 0.009213 0.41128 4.14747
22 1R6N 434 0.006745 0.4361 4.2654
23 3N0Y APC 0.002571 0.40229 4.46927
24 1A78 TDG 0.001987 0.45564 4.47761
25 3K4Z CBI 0.01089 0.42609 4.60829
26 4J25 OGA 0.01632 0.41363 4.60829
27 1V9T SIN ALA PRO ALA NIT 0.0225 0.40461 4.81928
28 3KFF XBT 0.01678 0.41118 4.93827
29 3KFF ZBT 0.01678 0.41118 4.93827
30 5K21 6QF 0.01714 0.40229 4.96454
31 5TI9 NFK 0.008463 0.41722 5.06912
32 5DG2 GAL GLC 0.001345 0.43201 5.18518
33 3I7V ATP 0.008782 0.43166 5.22388
34 4MZU TYD 0.02713 0.40226 5.52995
35 5J32 IPM 0.02919 0.40013 5.52995
36 1DZK PRZ 0.008508 0.40898 5.73248
37 5A67 3PO 0.000001712 0.48477 6.13208
38 2YMZ LAT 0.001265 0.42889 6.15385
39 3AVR OGA 0.01186 0.42263 6.45161
40 2XUM OGA 0.008726 0.42341 6.91244
41 4S00 AKR 0.01428 0.41925 6.91244
42 4AZC NGW 0.01155 0.41726 6.91244
43 5H9Q TD2 0.001915 0.44274 7.09677
44 1YRO UDP 0.0187 0.41185 7.31707
45 1I82 BGC BGC 0.001603 0.46675 7.40741
46 3SAO DBH 0.006754 0.43052 8.125
47 1GZW GAL BGC 0.02416 0.40472 8.20895
48 4EE7 PIS 0.01452 0.41069 8.29493
49 4KJG 4NP 0.02273 0.40425 8.75576
50 5T7I LAT NAG GAL 0.001281 0.47268 9.67742
51 4LED XXR 0.01439 0.40401 9.67742
52 4DFU KAN 0.02066 0.40228 12.9032
53 3WV6 GAL BGC 0.0001216 0.50432 13.3641
54 5ARK UMP 0.02551 0.40405 13.4328
55 1EU1 GLC 0.02994 0.40663 15.6682
56 3EEB IHP 0.01247 0.40128 16.2679
57 4WVW SLT 0.0002219 0.51883 16.6667
58 3QRC SCR 0.002257 0.4241 17.1975
59 2D6M LBT 0.0001026 0.51898 18.239
60 2ZHL NAG GAL GAL NAG 0.006827 0.41746 19.5946
61 5A61 3PO 0.000001838 0.58628 35.023
Pocket No.: 2; Query (leader) PDB : 5A65; Ligand: TPP; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 5a65.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OJJ GLC GAL 0.01838 0.40308 2.30415
2 1ZM1 BGC BGC BGC 0.008091 0.40439 3.22581
3 1Y2F WAI 0.02091 0.40782 3.59712
4 1ITW ICT 0.02186 0.40419 3.68664
5 1P7T PYR 0.01929 0.41107 4.60829
6 1D8C GLV 0.01462 0.40399 4.60829
7 4BPZ GLC BGC BGC 0.006014 0.42719 5.52995
8 3M3E GAL A2G NPO 0.002475 0.45752 5.59006
9 1W6O LAT 0.02316 0.4045 8.20895
10 5MOB A8S 0.01465 0.40384 8.75576
11 2OVW CBI 0.01437 0.41286 11.9816
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