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
Ligand no: 1; Ligand: EOD; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 EOD 1 1
2 T25 0.611111 0.967742
3 KNA 0.538462 0.7
4 11A 0.538462 0.7
5 DKA 0.538462 0.7
6 TDA 0.538462 0.7
7 DAO 0.538462 0.7
8 F23 0.538462 0.7
9 MYR 0.538462 0.7
10 DCR 0.538462 0.7
11 STE 0.538462 0.7
12 F15 0.538462 0.7
13 PLM 0.538462 0.7
14 OCA 0.512821 0.7
15 SHV 0.487179 0.666667
16 OLA 0.468085 0.677419
17 NER 0.468085 0.677419
18 PAM 0.468085 0.677419
19 VCA 0.468085 0.677419
20 ELA 0.468085 0.677419
21 KTC 0.466667 0.741935
22 6NA 0.461538 0.633333
23 MYZ 0.446809 0.645161
24 ODD 0.44 0.709677
25 10Y 0.431034 0.903226
26 10X 0.431034 0.903226
27 EIC 0.423077 0.709677
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DIO; Ligand: EOD; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2dio.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.004046 0.40961 None
2 4TW7 37K 0.01314 0.4081 None
3 1WUB OTP 0.006445 0.44063 1.68539
4 3SAO NKN 0.005154 0.41086 1.875
5 3EW2 BTN 0.008506 0.41362 2.22222
6 3Q8G PEE 0.005354 0.45337 2.65957
7 4GC1 MAN MAN 0.005454 0.41614 2.65957
8 1I06 TZL 0.01804 0.40199 2.77778
9 2HZQ STR 0.006581 0.42543 2.87356
10 3E8T UQ8 0.04177 0.40803 3.19149
11 2OFV 242 0.02912 0.40105 3.19149
12 5BU3 4W9 0.0001416 0.43832 3.26087
13 3AVR OGA 0.006114 0.42763 3.38983
14 4P42 PEE 0.007669 0.41773 3.7234
15 4XBT 3ZQ 0.00741 0.40776 3.87097
16 2OVW CBI 0.01533 0.40555 4.25532
17 1Y9Q MED 0.01761 0.40232 4.25532
18 2OVD DAO 0.003432 0.44067 4.3956
19 2YMZ LAT 0.004649 0.40734 4.61538
20 5FU3 BGC BGC BGC 0.001764 0.45569 4.71698
21 1OJJ GLC GAL 0.009793 0.41064 4.78723
22 1GP6 QUE 0.007069 0.42092 5.31915
23 1GP6 SIN 0.006567 0.42092 5.31915
24 2W92 NGT 0.02271 0.4022 5.31915
25 3GM5 CIT 0.01158 0.41528 5.66038
26 5T7I LAT NAG GAL 0.007421 0.42455 5.85106
27 1U0A BGC BGC BGC BGC 0.005332 0.40382 5.85106
28 4BPZ GLC BGC BGC 0.00952 0.41124 6.38298
29 1KJ1 MAN 0.0184 0.40217 6.42202
30 2DKH 3HB 0.01697 0.41769 6.91489
31 2VFT SOR 0.009172 0.40761 6.91489
32 3B00 16A 0.01 0.40582 6.91489
33 4D52 GIV 0.01137 0.41016 7.44681
34 5H9Q TD2 0.001315 0.432 7.97872
35 4YLZ LAT NAG GAL 0.005758 0.42964 9.15033
36 4D1J DGJ 0.01289 0.40934 10.1064
37 3WG3 A2G GAL NAG FUC 0.01016 0.41663 10.6742
38 5NFB 8VT 0.0131 0.40071 11.3636
39 5JSP DQY 0.01493 0.40491 11.7021
40 2ET1 GLV 0.0192 0.40225 11.7021
41 1Y0G 8PP 0.0124 0.42639 12.234
42 5NBW 8SK 0.007467 0.4076 12.234
43 4FFG 0U8 0.01413 0.40733 12.766
44 5J75 6GQ 0.003516 0.41232 13.8298
45 5A7V BMA 0.01125 0.43058 19.1489
46 4IFP MAL 0.01588 0.40038 28.7234
47 5K21 6QF 0.002506 0.43433 34.0426
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