Receptor
PDB id Resolution Class Description Source Keywords
2DIO 1.7 Å EC: 5.3.99.6 CRYSTAL STRUCTURE OF THE ALLENE OXIDE CYCLASE 2 WITH BOUND I VERNOLIC ACID ARABIDOPSIS THALIANA BETA BARREL INHIBITOR COMPLEX ISOMERASE
Ref.: THE CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ALLEN CYCLASE: INSIGHTS INTO THE OXYLIPIN CYCLIZATION REA PLANT CELL V. 18 3201 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EOD B:401;
Valid;
none;
submit data
298.461 C18 H34 O3 CCCCC...
GOL A:503;
A:504;
B:502;
C:501;
C:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DIO 1.7 Å EC: 5.3.99.6 CRYSTAL STRUCTURE OF THE ALLENE OXIDE CYCLASE 2 WITH BOUND I VERNOLIC ACID ARABIDOPSIS THALIANA BETA BARREL INHIBITOR COMPLEX ISOMERASE
Ref.: THE CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ALLEN CYCLASE: INSIGHTS INTO THE OXYLIPIN CYCLIZATION REA PLANT CELL V. 18 3201 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2DIO - EOD C18 H34 O3 CCCCC[C@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2DIO - EOD C18 H34 O3 CCCCC[C@H]....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4H69 - 10Y C18 H30 O3 CC/C=CC[C@....
2 4H6B - 10Y C18 H30 O3 CC/C=CC[C@....
3 2DIO - EOD C18 H34 O3 CCCCC[C@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EOD; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 EOD 1 1
2 T25 0.611111 0.967742
3 STE 0.538462 0.7
4 DKA 0.538462 0.7
5 F15 0.538462 0.7
6 11A 0.538462 0.7
7 DCR 0.538462 0.7
8 DAO 0.538462 0.7
9 KNA 0.538462 0.7
10 PLM 0.538462 0.7
11 X90 0.538462 0.7
12 TDA 0.538462 0.7
13 EW8 0.538462 0.7
14 MYR 0.538462 0.7
15 F23 0.538462 0.7
16 OCA 0.512821 0.7
17 SHV 0.487179 0.666667
18 PAM 0.468085 0.677419
19 OLA 0.468085 0.677419
20 VCA 0.468085 0.677419
21 ELA 0.468085 0.677419
22 NER 0.468085 0.677419
23 KTC 0.466667 0.741935
24 6NA 0.461538 0.633333
25 MYZ 0.446809 0.645161
26 ODD 0.44 0.709677
27 10X 0.431034 0.903226
28 10Y 0.431034 0.903226
29 EIC 0.423077 0.709677
Similar Ligands (3D)
Ligand no: 1; Ligand: EOD; 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 : 2DIO; Ligand: EOD; 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: 2dio.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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