Receptor
PDB id Resolution Class Description Source Keywords
1SO5 1.8 Å EC: 4.1.2.- CRYSTAL STRUCTURE OF E112Q MUTANT OF 3-KETO-L-GULONATE 6- PHOSPHATE DECARBOXYLASE WITH BOUND L-THREONOHYDROXAMATE 4- P HOSPHATE ESCHERICHIA COLI TIM BARREL; BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE SUPRAFAMILY: CRYSTALLOGRAPHIC EVIDENCE FOR A PROTON RELAY SYSTEM IN THE ACTIVE SITE OF 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE(,) BIOCHEMISTRY V.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2300;
B:1300;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
TX4 A:2301;
B:1301;
Valid;
Valid;
none;
none;
submit data
233.114 C4 H12 N O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q6O 1.2 Å EC: 4.1.2.- STRUCTURE OF 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE WITH BOUND L-GULONAET 6-PHOSPHATE ESCHERICHIA COLI BETA BARREL LYASE
Ref.: STRUCTURAL EVIDENCE FOR A 1,2-ENEDIOLATE INTERMEDIATE IN THE REACTION CATALYZED BY 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE, A MEMBER OF THE OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE SUPRAFAMILY BIOCHEMISTRY V. 42 12133 2003
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SO6 - TX4 C4 H12 N O8 P C([C@@H]([....
2 1Q6R - LX1 C5 H13 O7 P C[C@H]([C@....
3 1KW1 - LG6 C6 H13 O10 P C([C@@H]([....
4 1SO4 - TX4 C4 H12 N O8 P C([C@@H]([....
5 1XBV - 5RP C5 H11 O8 P C([C@H]([C....
6 1Q6Q - LXP C5 H13 O8 P C([C@H]([C....
7 1SO5 - TX4 C4 H12 N O8 P C([C@@H]([....
8 1Q6L - TX4 C4 H12 N O8 P C([C@@H]([....
9 1SO3 - TX4 C4 H12 N O8 P C([C@@H]([....
10 1Q6O - LG6 C6 H13 O10 P C([C@@H]([....
11 1XBX - HMS C5 H11 O8 P C([C@@H]([....
12 1XBZ - LX1 C5 H13 O7 P C[C@H]([C@....
13 1XBY - 5RP C5 H11 O8 P C([C@H]([C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SO6 - TX4 C4 H12 N O8 P C([C@@H]([....
2 1Q6R - LX1 C5 H13 O7 P C[C@H]([C@....
3 1KW1 - LG6 C6 H13 O10 P C([C@@H]([....
4 1SO4 - TX4 C4 H12 N O8 P C([C@@H]([....
5 1XBV - 5RP C5 H11 O8 P C([C@H]([C....
6 1Q6Q - LXP C5 H13 O8 P C([C@H]([C....
7 1SO5 - TX4 C4 H12 N O8 P C([C@@H]([....
8 1Q6L - TX4 C4 H12 N O8 P C([C@@H]([....
9 1SO3 - TX4 C4 H12 N O8 P C([C@@H]([....
10 1Q6O - LG6 C6 H13 O10 P C([C@@H]([....
11 1XBX - HMS C5 H11 O8 P C([C@@H]([....
12 1XBZ - LX1 C5 H13 O7 P C[C@H]([C@....
13 1XBY - 5RP C5 H11 O8 P C([C@H]([C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SO6 - TX4 C4 H12 N O8 P C([C@@H]([....
2 1Q6R - LX1 C5 H13 O7 P C[C@H]([C@....
3 1KW1 - LG6 C6 H13 O10 P C([C@@H]([....
4 1SO4 - TX4 C4 H12 N O8 P C([C@@H]([....
5 1XBV - 5RP C5 H11 O8 P C([C@H]([C....
6 1Q6Q - LXP C5 H13 O8 P C([C@H]([C....
7 1SO5 - TX4 C4 H12 N O8 P C([C@@H]([....
8 1Q6L - TX4 C4 H12 N O8 P C([C@@H]([....
9 1SO3 - TX4 C4 H12 N O8 P C([C@@H]([....
10 1Q6O - LG6 C6 H13 O10 P C([C@@H]([....
11 1XBX - HMS C5 H11 O8 P C([C@@H]([....
12 1XBZ - LX1 C5 H13 O7 P C[C@H]([C@....
13 1XBY - 5RP C5 H11 O8 P C([C@H]([C....
14 3EXS - 5RP C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TX4; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 TX4 1 1
2 GOS 0.606061 0.673913
3 M2P 0.606061 0.673913
4 PAN 0.547619 0.956522
5 HG3 0.545455 0.644444
6 DX5 0.540541 0.659574
7 LXP 0.540541 0.659574
8 A5P 0.540541 0.659574
9 LX1 0.540541 0.673913
10 S6P 0.526316 0.673913
11 H4P 0.511111 0.72
12 R5P 0.5 0.673913
13 R52 0.5 0.673913
14 DG6 0.5 0.645833
15 R10 0.487805 0.659574
16 PA5 0.487805 0.659574
17 G6Q 0.47619 0.673913
18 RES 0.47619 0.956522
19 M6R 0.47619 0.770833
20 AGP 0.47619 0.770833
21 9C2 0.466667 0.857143
22 F6R 0.465116 0.645833
23 TG6 0.465116 0.645833
24 6PG 0.465116 0.659574
25 LG6 0.465116 0.659574
26 FQ8 0.454545 0.645833
27 52L 0.446809 0.745098
28 P6F 0.444444 0.659574
29 I22 0.444444 0.645833
30 2FP 0.444444 0.659574
31 P6T 0.444444 0.659574
32 DXP 0.439024 0.604167
33 E4P 0.435897 0.630435
34 KD0 0.434783 0.659574
35 LRY 0.42 0.851064
36 5SP 0.418605 0.632653
37 HMS 0.418605 0.632653
38 5RP 0.418605 0.632653
39 DEZ 0.414634 0.659574
40 DER 0.414634 0.659574
41 PAI 0.411765 0.673077
42 G3P 0.405405 0.630435
43 1GP 0.405405 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1Q6O; Ligand: LG6; 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: 1q6o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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