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
Ligand no: 1; Ligand: PE3; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 2PE 1 1
2 12P 1 1
3 PE3 1 1
4 XPE 1 1
5 P6G 1 1
6 1PE 1 1
7 PE8 1 1
8 P33 1 1
9 PG4 1 0.956522
10 PGE 0.933333 0.956522
11 PEG 0.6875 0.913043
12 P15 0.681818 0.814815
13 PE5 0.681818 0.814815
14 PE7 0.681818 0.958333
15 7PG 0.681818 0.814815
16 TOE 0.681818 0.777778
17 15P 0.681818 0.814815
18 ETE 0.681818 0.777778
19 1PG 0.681818 0.814815
20 PE4 0.681818 0.814815
21 7PE 0.681818 0.814815
22 AE4 0.681818 0.814815
23 PEU 0.681818 0.814815
24 AE3 0.636364 0.740741
25 PG0 0.590909 0.740741
26 P4C 0.576923 0.916667
27 OP2 0.555556 0.92
28 TEG 0.518519 0.88
29 C10 0.483871 0.785714
30 CE9 0.483871 0.785714
31 CE1 0.483871 0.785714
32 32M 0.483871 0.785714
33 C8E 0.483871 0.785714
34 N8E 0.483871 0.785714
35 ETX 0.428571 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ORR; Ligand: PE3; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 4orr.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UXL CFI 0.01849 0.40036 0.526316
2 1DR1 HBI 0.001351 0.40794 1.0582
3 1DR1 NAP 0.001351 0.40794 1.0582
4 2RH4 EMO 0.001563 0.41428 2.10526
5 3IPQ 965 0.0009746 0.40331 2.10526
6 4CKU P2F 0.001461 0.41713 2.63158
7 2ZB3 NDP 0.0003856 0.4142 2.63158
8 3I28 34N 0.002098 0.41097 2.63158
9 1WUB OTP 0.005957 0.41314 2.80899
10 2VBQ BSJ 0.0002968 0.42509 3.0303
11 4OPC PGT 0.0112 0.43373 3.15789
12 3K37 BCZ 0.003991 0.41937 3.15789
13 1V7R CIT 0.04701 0.41241 3.22581
14 1Q0H FOM 0.001344 0.41646 3.68421
15 1Q0H NDP 0.001547 0.4163 3.68421
16 2Q1S NAI 0.002493 0.40566 3.68421
17 4IAE 1DX 0.005062 0.40274 3.7037
18 4LWA Q13 0.001189 0.412 4.21053
19 1M5B BN1 0.003762 0.40981 4.21053
20 1D6H COA 0.002314 0.40672 4.21053
21 3FC4 EDO 0.00235 0.41447 4.73684
22 2R40 EPH 0.0005181 0.41254 4.73684
23 2J7T 274 0.0005404 0.4097 4.73684
24 2B4Q NAP 0.0006384 0.40899 4.73684
25 3TN7 NJP 0.0007564 0.40817 4.73684
26 3ZV6 NAD 0.002346 0.40453 4.73684
27 1R6D DAU 0.004477 0.40416 4.73684
28 1R6D NAD 0.00505 0.40317 4.73684
29 3F3E LEU 0.0006941 0.41721 5.26316
30 1REO FAD 0.001012 0.41427 5.26316
31 1Z4V DAN 0.001198 0.40466 5.26316
32 1P1M MET 0.0003948 0.40003 5.26316
33 1H82 FAD 0.004779 0.40625 5.78947
34 1H82 GZZ 0.005509 0.40625 5.78947
35 2RDT 2RD 0.00366 0.41579 6.31579
36 1VL8 NAP 0.0003422 0.42176 7.36842
37 3E8N VRA 0.00215 0.40678 7.36842
38 3E8N ATP 0.00215 0.40678 7.36842
39 4B63 NAP 0.02895 0.40646 7.36842
40 1EP2 ORO 0.001514 0.40274 7.36842
41 4B63 ORN 0.03565 0.4023 7.36842
42 4B63 FAD 0.03565 0.4023 7.36842
43 2XVE FAD 0.001546 0.42609 7.89474
44 1FIQ FAD 0.001598 0.402 7.89474
45 1K97 ASP 0.005217 0.41741 8.42105
46 1K97 CIR 0.005217 0.41741 8.42105
47 2YVF NAD 0.003715 0.41288 9.47368
48 2YVF FAD 0.00369 0.41228 9.47368
49 1RM0 NAI 0.001223 0.41781 10
50 1RM0 D6P 0.00346 0.40547 10
51 1IYE PGU 0.001301 0.40084 10
52 4W6Z 8ID 0.001345 0.40682 10.5263
53 2AQJ FAD 0.00626 0.40363 10.5263
54 3S9K CIT 0.03412 0.42862 11.0169
55 4DEM YS4 0.001348 0.43862 11.0526
56 3OND NAD 0.00336 0.40504 11.0526
57 3OND ADN 0.00336 0.40504 11.0526
58 3PFG TLO 0.00298 0.40012 11.0526
59 3PFG SAM 0.00298 0.40012 11.0526
60 1VDC FAD 0.002993 0.40671 14.2105
61 1R37 NAD 0.00031 0.42449 15.8501
62 1D7O NAD 0.01167 0.40475 17.3684
63 1D7O TCL 0.01167 0.40475 17.3684
Pocket No.: 2; Query (leader) PDB : 4ORR; Ligand: PE3; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4orr.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNS 2AX 0.0116 0.4053 5.66038
2 2GJ5 VD3 0.001527 0.43247 32.716
3 1QY1 PRZ 0.0004439 0.42118 39.0805
4 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.0003099 0.44214 47.3404
Pocket No.: 3; Query (leader) PDB : 4ORR; Ligand: PE3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4orr.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback