Receptor
PDB id Resolution Class Description Source Keywords
1rp7 2.09 Å EC: 1.2.4.1 E. COLI PYRUVATE DEHYDROGENASE INHIBITOR COMPLEX ESCHERICHIA COLI, ESCHERICHIA COLI O157:H7 THDP THIAMIN-THIAZOLONE DIPHOSPHATE PYRUVATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL DETERMINANTS OF ENZYME BINDING AFFINITY: THE E1 COMPONENT OF PYRUVATE DEHYDROGENASE FROM ESCHERICHIA COLI IN COMPLEX WITH THE INHIBITOR THIAMIN THIAZOLONE DIPHOSPHATE. BIOCHEMISTRY V. 43 2405 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:890;
B:888;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
TZD A:889;
B:887;
 Valid;
Valid;
 none;
none;
 Ki > 0.003 uM
440.306 C12 H18 N4 O8 P2 S Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RP7 2.09 Å EC: 1.2.4.1 E. COLI PYRUVATE DEHYDROGENASE INHIBITOR COMPLEX ESCHERICHIA COLI, ESCHERICHIA COLI O157:H7 THDP THIAMIN-THIAZOLONE DIPHOSPHATE PYRUVATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL DETERMINANTS OF ENZYME BINDING AFFINITY: THE E1 COMPONENT OF PYRUVATE DEHYDROGENASE FROM ESCHERICHIA COLI IN COMPLEX WITH THE INHIBITOR THIAMIN THIAZOLONE DIPHOSPHATE. BIOCHEMISTRY V. 43 2405 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3LQ4 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 2G25 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
3 2QTA Kd = 1.75 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 2IEA - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 1L8A - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
6 1RP7 Ki > 0.003 uM TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 2G28 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
8 3LQ2 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2QTC - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
10 3LPL Kd = 2.39 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3LQ4 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 2G25 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
3 2QTA Kd = 1.75 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 2IEA - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 1L8A - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
6 1RP7 Ki > 0.003 uM TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 2G28 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
8 3LQ2 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2QTC - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
10 3LPL Kd = 2.39 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3LQ4 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 2G25 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
3 2QTA Kd = 1.75 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 2IEA - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 1L8A - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
6 1RP7 Ki > 0.003 uM TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 2G28 - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
8 3LQ2 Kd = 5.97 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2QTC - TDK C15 H26 N4 O11 P3 S Cc1c(sc([n....
10 3LPL Kd = 2.39 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TZD; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TZD 1 1
2 TDM 0.716049 0.910256
3 TDN 0.690476 0.8875
4 THD 0.682353 0.855422
5 8N9 0.682353 0.855422
6 TD7 0.644444 0.888889
7 8FL 0.638554 0.986667
8 8EL 0.638554 0.910256
9 QSP 0.53 0.86747
10 ZP1 0.490566 0.857143
11 8EF 0.48913 0.85
12 TPU 0.47191 0.768293
13 TPW 0.466667 0.815789
14 PYI 0.451613 0.782051
15 TPP 0.451613 0.883117
16 THY 0.435644 0.839506
17 S1T 0.43299 0.805195
18 R1T 0.43299 0.805195
19 1TP 0.431373 0.841463
20 G8G 0.430108 0.894737
21 HTL 0.428571 0.873418
22 TDW 0.428571 0.860759
23 1U0 0.42 0.765432
24 8EO 0.416667 0.839506
25 THV 0.415842 0.85
26 MP5 0.413333 0.631579
27 AUJ 0.411765 0.819277
28 WWF 0.411765 0.829268
29 TOG 0.409524 0.841463
30 V4E 0.40404 0.883117
31 TDL 0.403846 0.821429
32 TDK 0.4 0.819277
Similar Ligands (3D)
Ligand no: 1; Ligand: TZD; Similar ligands found: 9
No: Ligand Similarity coefficient
1 TDP 0.9840
2 5SR 0.9410
3 TP9 0.9373
4 DPX 0.9351
5 HTD 0.9102
6 2TP 0.8941
7 N1T 0.8836
8 HE3 0.8775
9 TDP COI 0.8728
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RP7; Ligand: TZD; 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: 1rp7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RP7; Ligand: TZD; 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: 1rp7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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