Receptor
PDB id Resolution Class Description Source Keywords
1PDZ 2.2 Å EC: 4.2.1.11 X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER ENOLASE HOMARUS GAMMARUS LYASE (CARBON-OXYGEN)
Ref.: X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER BIOCHEMISTRY V. 34 12513 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:440;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
PGA A:439;
Valid;
none;
Ki = 0.2 mM
156.031 C2 H5 O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PDZ 2.2 Å EC: 4.2.1.11 X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER ENOLASE HOMARUS GAMMARUS LYASE (CARBON-OXYGEN)
Ref.: X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER BIOCHEMISTRY V. 34 12513 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PDZ; Ligand: PGA; 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: 1pdz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PDZ; Ligand: PGA; 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: 1pdz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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