Receptor
PDB id Resolution Class Description Source Keywords
2WG9 2 Å EC: 3.1.1.4 STRUCTURE OF ORYZA SATIVA (RICE) PLA2, COMPLEX WITH OCTANOIC ACID ORYZA SATIVA HYDROLASE SECRETORY PLA2
Ref.: CRYSTAL STRUCTURE OF A CLASS XIB PHOSPHOLIPASE A2 (PLA2): RICE (ORYZA SATIVA) ISOFORM-2 PLA2 AND AN OCTANOATE COMPLEX. J.BIOL.CHEM. V. 284 19371 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NA B:1126;
Part of Protein;
none;
submit data
22.99 Na [Na+]
OCA A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
144.211 C8 H16 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WG9 2 Å EC: 3.1.1.4 STRUCTURE OF ORYZA SATIVA (RICE) PLA2, COMPLEX WITH OCTANOIC ACID ORYZA SATIVA HYDROLASE SECRETORY PLA2
Ref.: CRYSTAL STRUCTURE OF A CLASS XIB PHOSPHOLIPASE A2 (PLA2): RICE (ORYZA SATIVA) ISOFORM-2 PLA2 AND AN OCTANOATE COMPLEX. J.BIOL.CHEM. V. 284 19371 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2WG9 - OCA C8 H16 O2 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WG9 - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2WG9 - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OCA; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 OCA 1 1
2 F23 0.956522 1
3 STE 0.956522 1
4 KNA 0.956522 1
5 DAO 0.956522 1
6 TDA 0.956522 1
7 DCR 0.956522 1
8 11A 0.956522 1
9 DKA 0.956522 1
10 PLM 0.956522 1
11 F15 0.956522 1
12 MYR 0.956522 1
13 SHV 0.869565 0.952381
14 KTC 0.758621 0.875
15 6NA 0.75 0.904762
16 AZ1 0.695652 0.64
17 OLA 0.6875 0.954545
18 NER 0.6875 0.954545
19 ELA 0.6875 0.954545
20 PML 0.652174 0.6
21 VCA 0.636364 0.954545
22 PAM 0.636364 0.954545
23 LEA 0.625 0.809524
24 3LA 0.575758 0.8
25 MYZ 0.558824 0.909091
26 12H 0.551724 0.615385
27 ODD 0.540541 0.913043
28 BRC 0.533333 0.666667
29 14V 0.527778 0.740741
30 M12 0.515152 0.869565
31 14U 0.514286 0.703704
32 EOD 0.512821 0.7
33 EIC 0.512821 0.913043
34 BUA 0.5 0.666667
35 RCL 0.446809 0.84
36 5UF 0.444444 0.807692
37 56S 0.432432 0.653846
38 HXD 0.432432 0.807692
39 ODT 0.428571 0.782609
40 LNL 0.418605 0.826087
41 3X1 0.416667 0.818182
42 6UL 0.410256 0.68
43 CNS 0.410256 0.68
44 243 0.408163 0.807692
45 HOC 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WG9; Ligand: OCA; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 2wg9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VT3 ATP 0.01005 0.41252 None
2 1WUR 8DG 0.01916 0.41149 None
3 1YOK P6L 0.03833 0.41027 None
4 4KVX ACO 0.0264 0.40856 None
5 1NV8 SAM 0.03442 0.40625 None
6 1NV8 MEQ 0.03266 0.40625 None
7 5THQ NDP 0.02527 0.41465 1.53846
8 1MGP PLM 0.008473 0.43453 2.30769
9 1VPV PLM 0.009273 0.43391 2.30769
10 3NJ4 NAD 0.03087 0.45398 3.07692
11 3NJ4 AFX 0.03087 0.45398 3.07692
12 4ORM FMN 0.03559 0.43101 3.07692
13 4ORM ORO 0.03559 0.43101 3.07692
14 4ORM 2V6 0.03559 0.43101 3.07692
15 2WCJ M21 0.01112 0.42375 3.84615
16 4P6X HCY 0.01101 0.42057 3.84615
17 3O26 NDP 0.02935 0.41116 3.84615
18 2BJ4 OHT 0.01158 0.41945 4.61538
19 2BRY FAD 0.04975 0.40202 4.61538
20 5L2J 6UL 0.04476 0.42523 5.10204
21 5L2J 70E 0.04682 0.42523 5.10204
22 3KDU NKS 0.02645 0.42889 5.38462
23 2FWP ICR 0.009899 0.41508 5.38462
24 2VWA PTY 0.009912 0.42371 5.94059
25 4J4H 1J1 0.01713 0.43946 6.15385
26 4J4H NAI 0.01713 0.43946 6.15385
27 4JK3 NAD 0.01423 0.4241 6.15385
28 4USQ FAD 0.03332 0.41258 6.15385
29 4CS4 ANP 0.01796 0.43028 6.92308
30 4URG C2E 0.004464 0.42478 6.92308
31 4K90 MLA 0.01168 0.40399 6.92308
32 3NUG NAD 0.04657 0.40145 6.92308
33 3B9Z CO2 0.01325 0.40086 6.92308
34 3KO0 TFP 0.004455 0.43462 6.93069
35 2OBD 2OB 0.04543 0.40621 7.69231
36 1EU1 MGD 0.03959 0.41143 8.46154
37 1SR7 MOF 0.03218 0.41016 8.46154
38 1RL4 BL5 0.02379 0.40135 8.46154
39 3LSJ COA PLM 0.03411 0.4013 8.46154
40 1V8B NAD 0.01986 0.42689 9.23077
41 3RFA SAM 0.01325 0.41278 9.23077
42 4BAE RWX 0.01508 0.40141 9.23077
43 3GUZ PAF 0.01791 0.40089 10
44 1FM9 570 0.03925 0.40435 12.3077
45 3ZGJ RMN 0.01037 0.40425 12.3077
46 3TDC 0EU 0.0007537 0.46993 13.0769
Pocket No.: 2; Query (leader) PDB : 2WG9; Ligand: OCA; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 2wg9.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BQD DAY 0.01265 0.4192 None
2 4WGF HX2 0.01149 0.40573 None
3 1S20 TLA 0.01674 0.40006 1.53846
4 5KOR GDP 0.02283 0.40429 3.07692
5 2Z9I GLY ALA THR VAL 0.01894 0.40073 3.84615
6 4NDN SAM 0.01966 0.40407 4.61538
7 1GEG GLC 0.04039 0.40559 5.38462
8 1KPH SAH 0.02634 0.40428 6.92308
9 4MFZ MFK 0.02484 0.4126 7.69231
10 3OV6 MK0 0.04279 0.40232 7.69231
11 3HQP FDP 0.01343 0.40391 9.23077
12 5UGW GSH 0.00322 0.41681 10
13 3S7O LBV 0.04664 0.40141 11.5385
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