Receptor
PDB id Resolution Class Description Source Keywords
5A64 2.1 Å EC: 3.6.1.28 CRYSTAL STRUCTURE OF MOUSE THIAMINE TRIPHOSPHATASE IN COMPLE THIAMINE TRIPHOSPHATE. MUS MUSCULUS HYDROLASE TRIPHOSPHATE TUNNEL METALLOENZYME THIAMINE TRIPH
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
EDO A:1217;
A:1219;
A:1216;
A:1218;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PGE A:1220;
A:1221;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
V4E A:1000;
B:1000;
 Valid;
Valid;
 none;
none;
 submit data
505.294 C12 H20 N4 O10 P3 S Cc1c(...
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 (2D)
Ligand no: 1; Ligand: V4E; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 V4E 1 1
2 TPP 0.891892 1
3 TDP 0.797468 0.985714
4 TPS 0.773333 0.957143
5 TMV 0.731707 0.958333
6 NDQ 0.690476 0.909091
7 VNP 0.686747 0.958904
8 2TP 0.670588 0.932432
9 VIB 0.589744 0.75
10 N1T 0.532609 0.985714
11 FTP 0.527473 0.835616
12 HTL 0.526316 0.958904
13 TDW 0.526316 0.972222
14 PYI 0.521739 0.887324
15 AUJ 0.520408 0.921053
16 THV 0.510204 0.958904
17 WWF 0.50505 0.933333
18 TD6 0.504854 0.921053
19 TOG 0.5 0.921053
20 THY 0.5 0.945946
21 TD9 0.495238 0.921053
22 TD8 0.495238 0.921053
23 THW 0.495146 0.958904
24 TDL 0.49505 0.897436
25 TDK 0.490196 0.921053
26 TPW 0.48913 0.9
27 5SR 0.474747 0.945205
28 D7K 0.459459 0.909091
29 R1T 0.454545 0.887324
30 S1T 0.454545 0.887324
31 O2T 0.447619 0.909091
32 T6F 0.446429 0.897436
33 T5X 0.446429 0.897436
34 1U0 0.441176 0.84
35 TPU 0.431579 0.842105
36 8PA 0.431034 0.945946
37 8FL 0.424242 0.894737
38 8EO 0.41 0.92
39 TZD 0.40404 0.883117
Similar Ligands (3D)
Ligand no: 1; Ligand: V4E; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A65; 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: 1) in the query (biounit: 5a65.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A65; 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: 2) in the query (biounit: 5a65.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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