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
Ligand no: 1; Ligand: TZD; Similar ligands found: 23
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 TD7 0.644444 0.888889
6 TPU 0.47191 0.768293
7 TPW 0.466667 0.815789
8 PYI 0.451613 0.782051
9 TPP 0.451613 0.883117
10 THY 0.435644 0.839506
11 S1T 0.43299 0.805195
12 R1T 0.43299 0.805195
13 1TP 0.431373 0.841463
14 HTL 0.428571 0.873418
15 TDW 0.428571 0.860759
16 1U0 0.42 0.765432
17 THV 0.415842 0.85
18 MP5 0.413333 0.631579
19 WWF 0.411765 0.829268
20 TOG 0.409524 0.841463
21 V4E 0.40404 0.883117
22 TDL 0.403846 0.821429
23 TDK 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RP7; Ligand: TZD; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 1rp7.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AHC TPP 0.000000586 0.55693 1.18343
2 2C42 PYR 0.003764 0.40614 1.24153
3 2C42 TPP 0.003764 0.40614 1.24153
4 2O1S TDP 0.0000001582 0.51366 1.77134
5 1T9D PYD 0.004488 0.44006 1.92024
6 1T9D FAD 0.004488 0.44006 1.92024
7 1T9D 1MM 0.004614 0.44006 1.92024
8 1T9D P25 0.005024 0.43786 1.92024
9 3EYA TDP 0.001354 0.41605 2.36794
10 2YIC TPP 0.000005749 0.5138 2.53456
11 2IHT TPP 0.0007465 0.42577 2.6178
12 2IHU TP9 0.004889 0.40776 2.6178
13 1UPA TPP 0.00237 0.40683 2.6178
14 3IAE D7K 0.0006474 0.4379 2.80702
15 2UZ1 TPP 0.0004193 0.44254 2.84192
16 5B48 TDN 0.00191 0.41782 2.95082
17 2C31 TZD 0.006357 0.42938 2.99296
18 2C31 ADP 0.006427 0.42858 2.99296
19 2NXW TPP 0.00112 0.4298 3.00885
20 4RJK TDL 0.0004933 0.44111 4.37828
21 4RJK TPP 0.0006403 0.43355 4.37828
22 1ZPD DPX 0.000879 0.42969 5.10563
23 2X7J TPP 0.003708 0.40492 5.46358
24 1QS0 TDP 0.0000141 0.46277 5.91716
25 2VBF TPP 0.00006997 0.473 8.07018
26 1QPB PYM 0.0001492 0.45661 8.17052
27 1QPB TPP 0.0001639 0.45502 8.17052
28 5EXE 5SR 0.001086 0.42754 8.59873
29 2VK4 TPP 0.0001843 0.44908 8.70337
30 3AI7 TPP 0.0000000002664 0.67313 8.90493
31 1TKB N1T 0.000000000637 0.68405 10.472
32 5N53 8NB 0.01941 0.41761 11.7949
33 5FS0 5JC 0.01053 0.42635 11.8483
34 1R9J TPP 0.000000009852 0.6405 11.8871
35 4KXV TDP DX5 0.0000001021 0.49433 13.9717
36 2R5N TPP 0.0000000005639 0.68384 14.0508
37 2R5N RP5 0.0000000007377 0.68148 14.0508
38 2R5N R5P 0.0000000007656 0.67851 14.0508
39 1UMD TDP COI 0.000001687 0.5277 14.5062
40 2GUC MAN 0.0187 0.42344 17.2131
41 1ITZ TPP 0.000000008045 0.60303 17.7778
42 1OLS TDP 0.000009657 0.52983 20
43 5ND5 TPP 0.0000000102 0.599 27.0231
Pocket No.: 2; Query (leader) PDB : 1RP7; Ligand: TZD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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