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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: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 EOD 1 1
2 T25 0.611111 0.967742
3 DKA 0.538462 0.7
4 EW8 0.538462 0.7
5 KNA 0.538462 0.7
6 DAO 0.538462 0.7
7 TDA 0.538462 0.7
8 PLM 0.538462 0.7
9 F15 0.538462 0.7
10 STE 0.538462 0.7
11 X90 0.538462 0.7
12 F23 0.538462 0.7
13 MYR 0.538462 0.7
14 11A 0.538462 0.7
15 DCR 0.538462 0.7
16 OCA 0.512821 0.7
17 SHV 0.487179 0.666667
18 ELA 0.468085 0.677419
19 NER 0.468085 0.677419
20 VCA 0.468085 0.677419
21 OLA 0.468085 0.677419
22 PAM 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DIO; Ligand: EOD; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 2dio.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 None
2 2BOS GLA GAL None
3 4TW7 37K None
4 2YJ0 420 None
5 4MNS 2AX 1.25786
6 4LED XXR 1.59574
7 4B1M FRU FRU 1.62162
8 1WUB OTP 1.68539
9 3SAO NKN 1.875
10 2E56 MYR 2.08333
11 4QA8 PJZ 2.12766
12 3EW2 BTN 2.22222
13 3PFG TLO 2.65957
14 3PFG SAM 2.65957
15 4GC1 MAN MAN 2.65957
16 4O9S 2RY 2.65957
17 6ALW BNV 2.65957
18 5DRB 5FJ 2.65957
19 6D61 4AA 2.65957
20 2JIG PD2 2.65957
21 3HQP OXL 2.65957
22 1QIN GIP 2.73224
23 1I06 TZL 2.77778
24 2HZQ STR 2.87356
25 3E8T UQ8 3.19149
26 4KBA 1QM 3.19149
27 2X34 UQ8 3.19149
28 2OFV 242 3.19149
29 5BU3 4W9 3.26087
30 3AVR OGA 3.38983
31 1QFT HSM 3.42857
32 1QY1 PRZ 3.44828
33 4OIT BMA 3.53982
34 4OIT MAN 3.53982
35 4P42 PEE 3.7234
36 2I6A 5I5 3.7234
37 2ABS ACP 3.7234
38 5AE9 OKO 3.7234
39 5IXG OTP 4.14201
40 5NBP BGC BGC BGC 4.25532
41 1EWF PC1 4.25532
42 2OVW CBI 4.25532
43 2OVD DAO 4.3956
44 3N0Y APC 4.46927
45 4Y24 TD2 4.54545
46 2YMZ LAT 4.61538
47 5NIU 8YZ 4.6875
48 1SWG BTN 4.6875
49 5FU3 BGC BGC BGC 4.71698
50 2F01 BTN 4.72441
51 2F01 BTQ 4.72441
52 3MHA Z69 4.78723
53 6F6D AKG 4.78723
54 1OJK GLC BGC 4.78723
55 1OJJ GLC GAL 4.78723
56 1NX4 AKG 4.78723
57 4OJ8 2TQ 4.78723
58 5IXH OTP 4.96894
59 2YG2 S1P 5.23256
60 1GP6 QUE 5.31915
61 1GP6 SIN 5.31915
62 1GP6 DH2 5.31915
63 1Q23 FUA 5.31915
64 2W92 NGT 5.31915
65 3X00 ZOF EDN ZOF 5.44218
66 3X00 ZOF ZOF EDN 5.44218
67 3GM5 CIT 5.66038
68 5ANU 58T 5.6962
69 5VGS 9A4 5.73248
70 5VGS 9A7 5.73248
71 5KD6 6C7 5.85106
72 5T7I LAT NAG GAL 5.85106
73 5KD6 LBU 5.85106
74 1U0A BGC BGC BGC BGC 5.85106
75 4U0W 16G 5.85106
76 4BX7 B4F 6.25
77 4BPZ GLC BGC BGC 6.38298
78 1KJ1 MAN 6.42202
79 2DKH 3HB 6.91489
80 2VFT SOR 6.91489
81 3B00 16A 6.91489
82 5HA0 LTD 7.05128
83 2XIQ MLC 7.44681
84 4D52 GIV 7.44681
85 4PSB GA3 7.74194
86 2R0H CTO 7.92683
87 5H9Q TD2 7.97872
88 4OPC FDA 9.04255
89 4M1U A2G MBG 9.09091
90 4YLZ LAT NAG GAL 9.15033
91 5NG7 SER 10.1064
92 4D1J DGJ 10.1064
93 4U03 GTP 10.1064
94 4U03 TLL 10.1064
95 4F7E 0SH 10.2041
96 3L9R L9Q 10.2041
97 5TBM 79A 10.2564
98 2P7Q GG6 10.5263
99 3WG3 A2G GAL NAG FUC 10.6742
100 5NFB 8VT 11.3636
101 1ZHX HC3 11.7021
102 2WLG SOP 11.7021
103 5JSP DQY 11.7021
104 2ET1 GLV 11.7021
105 1Y0G 8PP 12.234
106 5NBW 8SK 12.234
107 2HKA C3S 12.3077
108 1ZB6 DIN 12.766
109 1ZB6 GST 12.766
110 4FFG 0U8 12.766
111 3RUG DB6 13.1313
112 3G08 FEE 13.1313
113 3SCM LGN 13.1313
114 5J75 6GQ 13.8298
115 3VQ2 LP4 LP5 MYR DAO 13.8298
116 4WO4 JLS 13.8298
117 2A1L PCW 13.8298
118 2FTB OLA 18.4
119 5A7V BMA 19.1489
120 5A7V MAN 19.1489
121 4IFP MAL 28.7234
122 5K21 6QF 34.0426
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