Receptor
PDB id Resolution Class Description Source Keywords
3DSI 1.6 Å EC: 4.2.1.92 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ALLENE OXIDE SYNTH CYTOCHROME P450 74A, CYP74A) COMPLEXED WITH 13(S)-HOT AT 1.R ESOLUTION ARABIDOPSIS THALIANA P450 LYASE CHLOROPLAST FATTY ACID BIOSYNTHESIS HEME IROSYNTHESIS METAL-BINDING OXYLIPIN BIOSYNTHESIS TRANSIT PE
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
GOL A:3;
A:602;
B:1;
Invalid;
Invalid;
Invalid;
none;
none;
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...
OCT A:2;
B:5;
Invalid;
Invalid;
none;
none;
submit data
114.229 C8 H18 CCCCC...
T24 A:601;
Valid;
none;
submit data
294.429 C18 H30 O3 CCC=C...
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
Ligand no: 1; Ligand: T24; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 T24 1 1
2 243 0.644068 0.923077
3 ODT 0.571429 0.833333
4 ODD 0.545455 0.807692
5 LNL 0.459016 0.875
6 RCL 0.454545 0.884615
7 MYZ 0.446429 0.730769
8 ELA 0.438596 0.769231
9 PAM 0.438596 0.769231
10 OLA 0.438596 0.769231
11 VCA 0.438596 0.769231
12 NER 0.438596 0.769231
13 10Y 0.411765 0.766667
14 10X 0.411765 0.766667
15 EIC 0.403226 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DSK; Ligand: T25; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3dsk.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.01612 0.40096 None
2 2WSB NAD 0.04102 0.40585 1.5748
3 4WZ8 3W7 0.02702 0.41633 1.81818
4 1JCM 137 0.01451 0.40217 1.9305
5 3GYT DL4 0.006607 0.42759 2.45902
6 2C0U FAD NBT 0.02375 0.41559 2.96128
7 1FEC FAD 0.03876 0.41204 3.06122
8 4KWD JF2 0.0236 0.40167 3.50318
9 5HGZ ACO 0.02212 0.40308 3.7037
10 4U9W COA 0.02335 0.40191 3.86473
11 5UKL SIX 0.009259 0.42482 6.45161
12 3NTD COA 0.01234 0.42608 6.66667
13 3E8T UQ8 0.03123 0.42145 6.81818
14 3RET SAL 0.01237 0.40144 7.92079
15 3RET PYR 0.01237 0.40144 7.92079
16 2AF6 FAD 0.009254 0.41628 11.6279
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