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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: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 P33 1 1
2 2PE 1 1
3 12P 1 1
4 PE8 1 1
5 XPE 1 1
6 PG4 1 0.956522
7 33O 1 1
8 1PE 1 1
9 PE3 1 1
10 P6G 1 1
11 PGE 0.933333 0.956522
12 PEG 0.6875 0.913043
13 7PG 0.681818 0.814815
14 TOE 0.681818 0.777778
15 ETE 0.681818 0.777778
16 P15 0.681818 0.814815
17 1PG 0.681818 0.814815
18 PEU 0.681818 0.814815
19 AE4 0.681818 0.814815
20 PE7 0.681818 0.958333
21 PE4 0.681818 0.814815
22 PE5 0.681818 0.814815
23 15P 0.681818 0.814815
24 7PE 0.681818 0.814815
25 AE3 0.636364 0.740741
26 PG0 0.590909 0.740741
27 P4C 0.576923 0.916667
28 OP2 0.555556 0.92
29 TEG 0.518519 0.88
30 32M 0.483871 0.785714
31 C10 0.483871 0.785714
32 N8E 0.483871 0.785714
33 C8E 0.483871 0.785714
34 CE1 0.483871 0.785714
35 CE9 0.483871 0.785714
36 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 with APoc: 126
This union binding pocket(no: 1) in the query (biounit: 4orr.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 5TPV TYD None
3 1GT4 UNA None
4 2VWA PTY None
5 5NNT DPV None
6 3KO0 TFP None
7 3HO6 IHP 1.05263
8 5IJJ I6P 1.05263
9 5VX5 FUC GAL NAG GAL BGC 1.23457
10 1Y0G 8PP 1.57895
11 4WVW SLT 2.08333
12 6AP8 BNY 2.10526
13 5W7B MYR 2.10526
14 3W9R A8S 2.6455
15 1WUB OTP 2.80899
16 1NU4 MLA 3.09278
17 4OPC PGT 3.15789
18 4GNC ASO 3.15789
19 4V3I ASP LEU THR ARG PRO 3.15789
20 5I0U DCY 3.15789
21 3CQD ATP 3.15789
22 3SCH TB6 3.15789
23 3K4Z CBI 3.15789
24 5XQW 8EU 3.15789
25 3RGA LSB 3.15789
26 5A65 TPP 3.15789
27 2IUW AKG 3.15789
28 5T7I LAT NAG GAL 3.22581
29 3NX2 FER 3.57143
30 1XL8 152 3.68421
31 3PQB VGP 3.68421
32 1Y9Q MED 3.68421
33 2AGC DAO 3.7037
34 2P7Q GG6 3.7594
35 3GM5 CIT 3.77358
36 6CAY ERG 4.14201
37 3I4X DST 4.21053
38 1URX AAL GAL AAL GLA 4.21053
39 5XEG AKG 4.21053
40 5O5Y GLC 4.21053
41 6F5U CQN 4.21053
42 2AG4 LP3 4.26829
43 2AG4 OLA 4.26829
44 3ZXE PGZ 4.51128
45 5MOB A8S 4.73684
46 2ET1 GLV 4.73684
47 3GFZ FMN 4.73684
48 3KDM TES 4.73684
49 1RL4 BL5 4.78723
50 2IYG FMN 4.83871
51 1X0P FAD 4.8951
52 2WCV FUC 5
53 2YLN CYS 5.26316
54 3VZS NAP 5.26316
55 3VZS CAA 5.26316
56 2JEN GLC GLC BGC XYS BGC XYS 5.26316
57 5HV0 AKG 5.26316
58 1SR9 KIV 5.26316
59 1MAI I3P 5.34351
60 1N5S ADL 5.35714
61 4MNS 2AX 5.66038
62 4YUS FMN 5.78947
63 4L4J NAG NAG BMA MAN NAG 5.78947
64 1SGJ OAA 5.78947
65 1Y7P RIP 5.78947
66 6BR8 6OU 5.78947
67 5INJ 6C7 5.78947
68 2VQ5 HBA 5.78947
69 1R6N 434 6.31579
70 5K21 6QF 6.38298
71 3PEV IHP 6.38298
72 1NGP NPA 6.84211
73 5MBC FMN 6.84211
74 5ACM MBT 7.20721
75 1UA4 GLC 7.36842
76 1UA4 BGC 7.36842
77 1V08 NTZ 7.36842
78 1A78 TDG 7.46269
79 4RJD TFP 7.57576
80 3TDC 0EU 7.89474
81 2R5V HHH 7.89474
82 1DZK PRZ 8.28025
83 3KDJ A8S 8.42105
84 5LX9 OLB 8.42105
85 2YG2 S1P 8.72093
86 2BOS GLA GAL 8.82353
87 5M37 9SZ 9.47368
88 1S5O 152 9.47368
89 6CZI 38E 9.82143
90 1TW4 CHD 10.4
91 2QL9 CIT 10.4046
92 5KEW 6SB 10.6383
93 3O01 DXC 11.0526
94 3HYW DCQ 11.0526
95 3N7S 3N7 11.4583
96 1J3R 6PG 11.5789
97 4UAP NGA 11.8421
98 1NKI PPF 11.8519
99 5UGW GSH 12.5714
100 4OGQ 2WD 12.6316
101 4DS8 A8S 12.6316
102 1YRX FMN 15.7025
103 5VX9 FUC GAL NAG GAL BGC 16.1491
104 5VKI THR NGA GAL NAG 16.25
105 1XIM XYL 16.3158
106 2QX0 PH2 16.9811
107 4GGZ BTN 17.3913
108 1KJ1 MAN 17.4312
109 2Y69 CHD 20.6186
110 5BSZ THM 23.1579
111 5Z84 CHD 23.5294
112 5ZCO CHD 23.5294
113 5W97 CHD 23.5294
114 5M36 9SZ 23.6842
115 3E70 GDP 24.7368
116 3PPQ CHT 28.9474
117 2HZQ STR 29.3103
118 2GJ5 VD3 32.716
119 2OVD DAO 36.2637
120 3SAO NKN 38.75
121 1QY1 PRZ 39.0805
122 1I06 TZL 42.7778
123 3KFF ZBT 44.4444
124 3KFF XBT 44.4444
125 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 47.3404
126 4IAW LIZ 47.8723
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: 5
This union binding pocket(no: 3) in the query (biounit: 4orr.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3I7V ATP 1.49254
2 2GQS C2R 2.10526
3 5VGS 9A7 3.82166
4 4CNO 9PY 7.36842
5 1M2Z BOG 38.0952
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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