Receptor
PDB id Resolution Class Description Source Keywords
4ORR 1.4 Å EC: 5.3.99.2 THREEDIMENSIONAL STRUCTURE OF THE C65A MUTANT OF HUMAN LIPOC PROSTAGLANDIN D SYNTHASE OLO-FORM HOMO SAPIENS LIPOCALIN-TYPE PROSTAGLANDIN-D SYNTHASE PEG ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF MUTANTS OF RESIDUES T AFFECT ACCESS TO THE LIGAND-BINDING CAVITY OF HUMAN LIPOCALIN-TYPE PROSTAGLANDIN D SYNTHASE. ACTA CRYSTALLOGR.,SECT.D V. 70 2125 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PE3 A:401;
 Valid;
 none;
 submit data
634.751 C28 H58 O15 C(COC...
SO4 A:402;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ORR 1.4 Å EC: 5.3.99.2 THREEDIMENSIONAL STRUCTURE OF THE C65A MUTANT OF HUMAN LIPOC PROSTAGLANDIN D SYNTHASE OLO-FORM HOMO SAPIENS LIPOCALIN-TYPE PROSTAGLANDIN-D SYNTHASE PEG ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF MUTANTS OF RESIDUES T AFFECT ACCESS TO THE LIGAND-BINDING CAVITY OF HUMAN LIPOCALIN-TYPE PROSTAGLANDIN D SYNTHASE. ACTA CRYSTALLOGR.,SECT.D V. 70 2125 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PE3; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 PE3 1 1
2 12P 1 1
3 P6G 1 1
4 P33 1 1
5 PE8 1 1
6 2PE 1 1
7 33O 1 1
8 PG4 1 0.956522
9 1PE 1 1
10 XPE 1 1
11 PGE 0.933333 0.956522
12 PEG 0.6875 0.913043
13 7PG 0.681818 0.814815
14 PE4 0.681818 0.814815
15 TOE 0.681818 0.777778
16 ETE 0.681818 0.777778
17 PE5 0.681818 0.814815
18 PE7 0.681818 0.958333
19 7PE 0.681818 0.814815
20 P15 0.681818 0.814815
21 PEU 0.681818 0.814815
22 AE4 0.681818 0.814815
23 FWN 0.681818 0.777778
24 1PG 0.681818 0.814815
25 P4K 0.681818 0.814815
26 15P 0.681818 0.814815
27 AE3 0.636364 0.740741
28 PG0 0.590909 0.740741
29 P4C 0.576923 0.916667
30 OP2 0.555556 0.92
31 TEG 0.518519 0.88
32 32M 0.483871 0.785714
33 C10 0.483871 0.785714
34 N8E 0.483871 0.785714
35 CE9 0.483871 0.785714
36 C8E 0.483871 0.785714
37 CE1 0.483871 0.785714
38 ETX 0.428571 0.62963
Similar Ligands (3D)
Ligand no: 1; Ligand: PE3; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ORR; Ligand: PE3; 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: 4orr.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ORR; Ligand: PE3; 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: 4orr.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ORR; Ligand: PE3; 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: 4orr.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ORR; Ligand: PE3; 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: 4orr.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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