Receptor
PDB id Resolution Class Description Source Keywords
1XBX 1.81 Å EC: 4.1.2.- STRUCTURE OF 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE E112D/R139V/T169A MUTANT WITH BOUND D-RIBULOSE 5-PHOSPHATE ESCHERICHIA COLI TIM BARREL UNKNOWN FUNCTION
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE SUPRAFAMILY: STRUCTURAL BASIS FOR CATALYTIC PROMISCUITY IN WILD-TYPE AND DESIGNED MUTANTS 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
5RP B:502;
Valid;
none;
submit data
230.11 C5 H11 O8 P C([C@...
HMS A:501;
Valid;
none;
submit data
230.11 C5 H11 O8 P C([C@...
MG A:601;
B:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
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 WIT GULONAET 6-PHOSPHATE ESCHERICHIA COLI BETA BARREL LYASE
Ref.: STRUCTURAL EVIDENCE FOR A 1,2-ENEDIOLATE INTERMEDIA REACTION CATALYZED BY 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE, A MEMBER OF THE OROTIDINE 5'-MONOPHO 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: 5RP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 5SP 1 1
2 5RP 1 1
3 HMS 1 1
4 XBP 0.657895 0.944444
5 RUB 0.657895 0.944444
6 F6R 0.641026 0.972222
7 TG6 0.641026 0.972222
8 I22 0.609756 0.972222
9 DER 0.594595 0.891892
10 DEZ 0.594595 0.891892
11 DXP 0.578947 0.815789
12 RES 0.536585 0.673469
13 R10 0.512195 0.891892
14 PA5 0.512195 0.891892
15 2FP 0.5 0.944444
16 P6T 0.5 0.944444
17 GOS 0.5 0.916667
18 M2P 0.5 0.916667
19 P6F 0.5 0.944444
20 6PG 0.488372 0.891892
21 LG6 0.488372 0.891892
22 HG3 0.485714 0.783784
23 PAN 0.466667 0.673469
24 9C2 0.456522 0.66
25 4TP 0.452381 0.75
26 LX1 0.45 0.815789
27 DX5 0.45 0.944444
28 LXP 0.45 0.944444
29 A5P 0.45 0.944444
30 QDK 0.444444 0.638889
31 RBL 0.444444 0.638889
32 XUL 0.444444 0.638889
33 S6P 0.439024 0.916667
34 KD0 0.425532 0.891892
35 E4P 0.425 0.861111
36 5FX 0.421053 0.605263
37 DG6 0.418605 0.918919
38 TX4 0.418605 0.632653
39 R5P 0.418605 0.916667
40 R52 0.418605 0.916667
41 3PG 0.410256 0.837838
42 H4P 0.408163 0.772727
43 52L 0.408163 0.723404
44 DG2 0.404762 0.810811
45 M6R 0.4 0.75
46 G6Q 0.4 0.916667
47 AGP 0.4 0.75
Ligand no: 2; Ligand: HMS; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 5SP 1 1
2 5RP 1 1
3 HMS 1 1
4 XBP 0.657895 0.944444
5 RUB 0.657895 0.944444
6 F6R 0.641026 0.972222
7 TG6 0.641026 0.972222
8 I22 0.609756 0.972222
9 DER 0.594595 0.891892
10 DEZ 0.594595 0.891892
11 DXP 0.578947 0.815789
12 RES 0.536585 0.673469
13 R10 0.512195 0.891892
14 PA5 0.512195 0.891892
15 2FP 0.5 0.944444
16 P6T 0.5 0.944444
17 GOS 0.5 0.916667
18 M2P 0.5 0.916667
19 P6F 0.5 0.944444
20 6PG 0.488372 0.891892
21 LG6 0.488372 0.891892
22 HG3 0.485714 0.783784
23 PAN 0.466667 0.673469
24 9C2 0.456522 0.66
25 4TP 0.452381 0.75
26 LX1 0.45 0.815789
27 DX5 0.45 0.944444
28 LXP 0.45 0.944444
29 A5P 0.45 0.944444
30 QDK 0.444444 0.638889
31 RBL 0.444444 0.638889
32 XUL 0.444444 0.638889
33 S6P 0.439024 0.916667
34 KD0 0.425532 0.891892
35 E4P 0.425 0.861111
36 5FX 0.421053 0.605263
37 DG6 0.418605 0.918919
38 TX4 0.418605 0.632653
39 R5P 0.418605 0.916667
40 R52 0.418605 0.916667
41 3PG 0.410256 0.837838
42 H4P 0.408163 0.772727
43 52L 0.408163 0.723404
44 DG2 0.404762 0.810811
45 M6R 0.4 0.75
46 G6Q 0.4 0.916667
47 AGP 0.4 0.75
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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