Receptor
PDB id Resolution Class Description Source Keywords
4BE9 2 Å EC: 3.1.1.13 OPEN CONFORMATION OF O. PICEAE STEROL ESTERASE OPHIOSTOMA PICEAE HYDROLASE OPHIOSTOMA
Ref.: CRYSTAL STRUCTURES OF OPHIOSTOMA PICEAE STEROL ESTE STRUCTURAL INSIGHTS INTO ACTIVATION MECHANISM AND P RELEASE. J.STRUCT.BIOL. V. 187 215 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG B:1552;
A:1555;
A:1559;
B:1554;
B:1555;
B:1553;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
7P9 A:1552;
B:1551;
Valid;
Valid;
none;
none;
submit data
424.466 C19 H37 O8 P CCCCC...
PGE A:1558;
B:1556;
A:1554;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
NO3 A:1557;
B:1559;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
1PE A:1553;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
GOL B:1558;
B:1557;
A:1556;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:1551;
B:1550;
A:1550;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BE9 2 Å EC: 3.1.1.13 OPEN CONFORMATION OF O. PICEAE STEROL ESTERASE OPHIOSTOMA PICEAE HYDROLASE OPHIOSTOMA
Ref.: CRYSTAL STRUCTURES OF OPHIOSTOMA PICEAE STEROL ESTE STRUCTURAL INSIGHTS INTO ACTIVATION MECHANISM AND P RELEASE. J.STRUCT.BIOL. V. 187 215 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UPD - 7P9 C19 H37 O8 P CCCCCCCCC(....
2 4BE9 - 7P9 C19 H37 O8 P CCCCCCCCC(....
70% 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 4UPD - 7P9 C19 H37 O8 P CCCCCCCCC(....
2 4BE9 - 7P9 C19 H37 O8 P CCCCCCCCC(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LLF - F23 C23 H46 O2 CCCCCCCCCC....
2 1CLE - CLL C45 H76 O2 CCCCCC=C/C....
3 4UPD - 7P9 C19 H37 O8 P CCCCCCCCC(....
4 4BE9 - 7P9 C19 H37 O8 P CCCCCCCCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7P9; Similar ligands found: 116
No: Ligand ECFP6 Tc MDL keys Tc
1 7P9 1 1
2 6PH 0.980392 1
3 3PH 0.980392 1
4 7PH 0.980392 1
5 F57 0.980392 1
6 LPP 0.980392 1
7 PD7 0.941176 1
8 D21 0.833333 0.976744
9 M7U 0.833333 1
10 44E 0.830189 1
11 PX8 0.789474 0.930233
12 PX2 0.789474 0.930233
13 PA8 0.77193 0.930233
14 TGL 0.730769 0.690476
15 9PE 0.71875 0.788462
16 CD4 0.714286 0.953488
17 8PE 0.703125 0.788462
18 PTY 0.703125 0.788462
19 PEH 0.703125 0.788462
20 PEF 0.703125 0.788462
21 3PE 0.703125 0.788462
22 PEV 0.703125 0.788462
23 PGT 0.692308 0.911111
24 PEE 0.692308 0.773585
25 LHG 0.692308 0.911111
26 CDL 0.676923 0.863636
27 HGP 0.671642 0.727273
28 PLD 0.671642 0.727273
29 LIO 0.671642 0.727273
30 HGX 0.671642 0.727273
31 P5S 0.671642 0.803922
32 PX4 0.671642 0.727273
33 6PL 0.671642 0.727273
34 PC7 0.671642 0.727273
35 8SP 0.656716 0.803922
36 PII 0.652174 0.836735
37 XP5 0.641791 0.727273
38 PG8 0.641791 0.869565
39 PIF 0.633803 0.857143
40 CN3 0.633803 0.953488
41 PIZ 0.621622 0.875
42 DDR 0.62069 0.697674
43 1EM 0.62069 0.697674
44 DGA 0.62069 0.697674
45 L2C 0.62069 0.697674
46 FAW 0.62069 0.697674
47 LOP 0.616438 0.773585
48 L9Q 0.616438 0.773585
49 6OU 0.616438 0.773585
50 PC1 0.614286 0.685185
51 PCF 0.614286 0.685185
52 MC3 0.614286 0.685185
53 52N 0.608108 0.857143
54 PGW 0.608108 0.891304
55 RXY 0.608108 0.773585
56 PIO 0.608108 0.857143
57 D3D 0.608108 0.891304
58 IP9 0.608108 0.875
59 CN6 0.605634 0.953488
60 NKO 0.6 0.953488
61 NKN 0.6 0.953488
62 PGV 0.6 0.891304
63 DR9 0.6 0.891304
64 AGA 0.6 0.869565
65 PGK 0.592105 0.854167
66 PCW 0.592105 0.714286
67 P6L 0.592105 0.891304
68 P50 0.584416 0.803922
69 OZ2 0.584416 0.891304
70 44G 0.58209 0.911111
71 ZPE 0.578947 0.773585
72 B7N 0.576923 0.82
73 PCK 0.576923 0.689655
74 DGG 0.56962 0.854167
75 HXG 0.565217 0.727273
76 PSF 0.565217 0.803922
77 GP7 0.555556 0.773585
78 LBR 0.553846 0.644444
79 PIE 0.55 0.764706
80 P3A 0.55 0.851064
81 PEK 0.55 0.773585
82 POV 0.544304 0.672727
83 LBN 0.544304 0.672727
84 L9R 0.544304 0.672727
85 PSC 0.542169 0.714286
86 NKP 0.521739 0.931818
87 G2A 0.517857 0.659091
88 2JT 0.517857 0.659091
89 T7X 0.511628 0.82
90 PDK 0.5 0.683333
91 SQD 0.493827 0.609375
92 GYM 0.483333 0.644444
93 1QW 0.483333 0.644444
94 EKG 0.483333 0.644444
95 BQ9 0.48 0.681818
96 LPX 0.478873 0.769231
97 DLP 0.476744 0.672727
98 EPH 0.461538 0.773585
99 LPC 0.459459 0.732143
100 LAP 0.459459 0.732143
101 LP3 0.459459 0.732143
102 K6G 0.459459 0.732143
103 PGM 0.450704 0.847826
104 87O 0.448276 0.813953
105 PC5 0.426667 0.603448
106 3PC 0.423077 0.666667
107 PVC 0.42029 0.625
108 OLC 0.42029 0.630435
109 OLB 0.42029 0.630435
110 CN5 0.415584 0.931818
111 42H 0.409639 0.719298
112 DB4 0.407895 0.795918
113 I35 0.407895 0.8125
114 PBU 0.405063 0.795918
115 NTK 0.403509 0.619048
116 MVC 0.4 0.630435
Similar Ligands (3D)
Ligand no: 1; Ligand: 7P9; 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 : 4BE9; Ligand: 7P9; 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: 4be9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BE9; Ligand: 7P9; 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: 4be9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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