Receptor
PDB id Resolution Class Description Source Keywords
4H69 2 Å EC: 5.3.99.6 CRYSTAL STRUCTURE OF THE ALLENE OXIDE CYCLASE 2 FROM PHYSCOM PATENS COMPLEXED WITH SUBSTRATE ANALOG PHYSCOMITRELLA PATENS B-BARREL OXYLIPINS FATTY ACID METABOLITES ALLENE-OXIDE CACTIVITY ISOMERASE
Ref.: CRYSTAL STRUCTURES OF PHYSCOMITRELLA PATENS AOC1 AN INSIGHTS INTO THE ENZYME MECHANISM AND DIFFERENCES SUBSTRATE SPECIFICITY. PLANT PHYSIOL. V. 160 1251 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
10Y A:202;
B:401;
C:401;
D:202;
F:401;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
294.429 C18 H30 O3 CC/C=...
IPA A:203;
B:402;
D:203;
F:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
PO4 A:201;
D:201;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H69 2 Å EC: 5.3.99.6 CRYSTAL STRUCTURE OF THE ALLENE OXIDE CYCLASE 2 FROM PHYSCOM PATENS COMPLEXED WITH SUBSTRATE ANALOG PHYSCOMITRELLA PATENS B-BARREL OXYLIPINS FATTY ACID METABOLITES ALLENE-OXIDE CACTIVITY ISOMERASE
Ref.: CRYSTAL STRUCTURES OF PHYSCOMITRELLA PATENS AOC1 AN INSIGHTS INTO THE ENZYME MECHANISM AND DIFFERENCES SUBSTRATE SPECIFICITY. PLANT PHYSIOL. V. 160 1251 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4H69 - 10Y C18 H30 O3 CC/C=CC[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H69 - 10Y C18 H30 O3 CC/C=CC[C@....
2 4H6B - 10Y C18 H30 O3 CC/C=CC[C@....
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: 10Y; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 10Y 1 1
2 10X 1 1
3 T25 0.684211 0.935484
4 LNL 0.574074 0.724138
5 MYZ 0.54 0.612903
6 OLA 0.529412 0.645161
7 VCA 0.529412 0.645161
8 NER 0.529412 0.645161
9 PAM 0.529412 0.645161
10 ELA 0.529412 0.645161
11 EIC 0.509091 0.677419
12 ODT 0.473684 0.689655
13 ODD 0.446429 0.677419
14 RCL 0.4375 0.6875
15 EOD 0.431034 0.903226
16 T24 0.411765 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: 10Y; 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 : 4H69; Ligand: 10Y; 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: 4h69.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4H69; Ligand: 10Y; 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: 4h69.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4H69; Ligand: 10Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4h69.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4H69; Ligand: 10Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4h69.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4H69; Ligand: 10Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4h69.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback