Receptor
PDB id Resolution Class Description Source Keywords
2RCH 1.85 Å EC: 4.2.1.92 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ALLENE OXIDE SYNTH CYTOCHROME P450 74A, CYP74A) COMPLEXED WITH 13(S)-HOD AT 1.R ESOLUTION ARABIDOPSIS THALIANA P450 FOLD CHLOROPLAST FATTY ACID BIOSYNTHESIS HEME IRONSYNTHESIS LYASE METAL-BINDING OXYLIPIN BIOSYNTHESIS TRAPEPTIDE
Ref.: STRUCTURAL INSIGHTS INTO THE EVOLUTIONARY PATHS OF BIOSYNTHETIC ENZYMES. NATURE V. 455 363 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
243 A:601;
Valid;
none;
submit data
296.445 C18 H32 O3 CCCCC...
GOL B:1;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DSK 1.55 Å EC: 4.2.1.92 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ALLENE OXIDE SYNTH VARIANT (F137L) (AT-AOS(F137L), CYTOCHROME P450 74A, CYP74AC OMPLEXED WITH 12R,13S-VERNOLIC ACID AT 1.55 A RESOLUTION ARABIDOPSIS THALIANA P450 FOLD CHLOROPLAST FATTY ACID BIOSYNTHESIS HEME IRONSYNTHESIS LYASE METAL-BINDING OXYLIPIN BIOSYNTHESIS TRAPEPTIDE
Ref.: STRUCTURAL INSIGHTS INTO THE EVOLUTIONARY PATHS OF BIOSYNTHETIC ENZYMES NATURE V. 455 363 2008
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RCH - 243 C18 H32 O3 CCCCC[C@@H....
2 3DSJ - 243 C18 H32 O3 CCCCC[C@@H....
3 3DSK - T25 C18 H32 O3 CCCCC[C@H]....
4 2RCL - T25 C18 H32 O3 CCCCC[C@H]....
5 3DSI - T24 C18 H30 O3 CCC=C/C[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RCH - 243 C18 H32 O3 CCCCC[C@@H....
2 3DSJ - 243 C18 H32 O3 CCCCC[C@@H....
3 3DSK - T25 C18 H32 O3 CCCCC[C@H]....
4 2RCL - T25 C18 H32 O3 CCCCC[C@H]....
5 3DSI - T24 C18 H30 O3 CCC=C/C[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RCH - 243 C18 H32 O3 CCCCC[C@@H....
2 3DSJ - 243 C18 H32 O3 CCCCC[C@@H....
3 3DSK - T25 C18 H32 O3 CCCCC[C@H]....
4 2RCL - T25 C18 H32 O3 CCCCC[C@H]....
5 3DSI - T24 C18 H30 O3 CCC=C/C[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 243; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 243 1 1
2 T24 0.644068 0.923077
3 ODD 0.64 0.884615
4 ODT 0.545455 0.769231
5 OLA 0.519231 0.846154
6 NER 0.519231 0.846154
7 VCA 0.519231 0.846154
8 PAM 0.519231 0.846154
9 ELA 0.519231 0.846154
10 RCL 0.5 0.961538
11 MYZ 0.5 0.807692
12 EIC 0.473684 0.884615
13 HNE 0.45283 0.769231
14 DAO 0.428571 0.807692
15 KNA 0.428571 0.807692
16 PLM 0.428571 0.807692
17 11A 0.428571 0.807692
18 F15 0.428571 0.807692
19 DCR 0.428571 0.807692
20 DKA 0.428571 0.807692
21 STE 0.428571 0.807692
22 X90 0.428571 0.807692
23 TDA 0.428571 0.807692
24 EW8 0.428571 0.807692
25 MYR 0.428571 0.807692
26 F23 0.428571 0.807692
27 T25 0.426471 0.78125
28 LNL 0.409836 0.807692
29 OCA 0.408163 0.807692
Similar Ligands (3D)
Ligand no: 1; Ligand: 243; 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 : 3DSK; Ligand: T25; 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: 3dsk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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