Receptor
PDB id Resolution Class Description Source Keywords
2WVG 1.75 Å EC: 4.1.1.1 STRUCTURAL INSIGHTS INTO THE PRE-REACTION STATE OF PYRUVATE DECARBOXYLASE FROM ZYMOMONAS MOBILIS ZYMOMONAS MOBILIS THIAMINE DIPHOSPHATE LYASE FLAVOPROTEIN METAL-BINDING ALCOHOL FERMENTATION
Ref.: STRUCTURAL INSIGHTS INTO THE PRE-REACTION STATE OF PYRUVATE DECARBOXYLASE FROM ZYMOMONAS MOBILIS BIOCHEMISTRY V. 49 1727 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F A:569;
B:569;
E:569;
F:570;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
18.998 F [F-]
MG A:601;
B:601;
E:601;
F:569;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPU A:600;
B:600;
E:600;
F:600;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
408.244 C11 H18 N6 O7 P2 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZPD 1.86 Å EC: 4.1.1.1 PYRUVATE DECARBOXYLASE FROM ZYMOMONAS MOBILIS ZYMOMONAS MOBILIS ALCOHOL FERMENTATION THIAMIN DIPHOSPHATE DECARBOXYLASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURE OF PYRUVATE DECARBOXYLASE FROM ZYMOMONAS MOBILIS. IMPLICATIONS FOR SUBSTRATE ACTIVATION IN PYRUVATE DECARBOXYLASES. J.BIOL.CHEM. V. 273 20196 1998
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WVG - TPU C11 H18 N6 O7 P2 Cc1c(nnn1C....
2 3OE1 - TDL C15 H23 N4 O10 P2 S Cc1c(sc([n....
3 2WVA - PYR C3 H4 O3 CC(=O)C(=O....
4 1ZPD - DPX C11 H20 N4 O8 P2 S Cc1ncc(c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WVG - TPU C11 H18 N6 O7 P2 Cc1c(nnn1C....
2 3OE1 - TDL C15 H23 N4 O10 P2 S Cc1c(sc([n....
3 2WVA - PYR C3 H4 O3 CC(=O)C(=O....
4 1ZPD - DPX C11 H20 N4 O8 P2 S Cc1ncc(c(n....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VK8 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1PYD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
3 1QPB Kd = 44 mM PYM C3 H5 N O2 CC(=O)C(=O....
4 2VK1 - TPP PYR n/a n/a
5 1PVD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 2VBG - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
7 2VBF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 2WVG - TPU C11 H18 N6 O7 P2 Cc1c(nnn1C....
9 3OE1 - TDL C15 H23 N4 O10 P2 S Cc1c(sc([n....
10 2WVA - PYR C3 H4 O3 CC(=O)C(=O....
11 1ZPD - DPX C11 H20 N4 O8 P2 S Cc1ncc(c(n....
12 6EFG - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
13 2VK4 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
14 2VJY - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPU; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 TPU 1 1
2 PYI 0.5 0.835616
3 TPP 0.483146 0.842105
4 TPW 0.482759 0.821918
5 HTL 0.473118 0.810127
6 TZD 0.47191 0.768293
7 TDM 0.462366 0.777778
8 8EL 0.461538 0.777778
9 8FL 0.461538 0.777778
10 THV 0.458333 0.810127
11 TDW 0.457447 0.820513
12 R1T 0.446809 0.810811
13 S1T 0.446809 0.810811
14 TDL 0.444444 0.783133
15 THD 0.443299 0.752941
16 8N9 0.443299 0.752941
17 AUJ 0.438776 0.802469
18 WWF 0.438776 0.790123
19 THY 0.434343 0.8
20 TDN 0.43299 0.759036
21 1U0 0.43299 0.769231
22 V4E 0.431579 0.842105
23 THW 0.431373 0.810127
24 MP5 0.430556 0.7
25 G8G 0.428571 0.7375
26 TDK 0.425743 0.802469
27 TOG 0.421569 0.780488
28 DPX 0.417582 0.7125
29 8EO 0.414894 0.777778
30 TD6 0.413462 0.780488
31 8EF 0.410526 0.743902
32 TDP 0.410526 0.828947
33 5SR 0.408163 0.797468
34 TD7 0.407767 0.741176
35 TD9 0.40566 0.780488
36 TD8 0.40566 0.780488
37 D7K 0.4 0.792683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZPD; Ligand: CIT; 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: 1zpd.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZPD; Ligand: DPX; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 1zpd.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2UZ1 TPP 38.7324
2 1T9D P22 41.0211
3 5WKC AUJ 41.0211
4 5WKC TP9 41.0211
Pocket No.: 3; Query (leader) PDB : 1ZPD; Ligand: DPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1zpd.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ZPD; Ligand: CIT; 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: 1zpd.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1ZPD; Ligand: DPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1zpd.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1ZPD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1zpd.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1ZPD; Ligand: DPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1zpd.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1ZPD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1zpd.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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