Receptor
PDB id Resolution Class Description Source Keywords
5eau 2.15 Å EC: 4.2.3.9 5-EPI-ARISTOLOCHENE SYNTHASE FROM NICOTIANA TABACUM NICOTIANA TABACUM ISOPRENOID SYNTHASE 5-EPI-ARISTOLOCHENE SYNTHASE NATURAL PRODUCTS BIOSYNTHESIS ISOPRENOID CYCLASE
Ref.: STRUCTURAL BASIS FOR CYCLIC TERPENE BIOSYNTHESIS BY TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE. SCIENCE V. 277 1815 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FFF A:800;
 Valid;
 none;
 submit data
436.298 C15 H25 F3 O7 P2 CC(=C...
MG A:732;
A:733;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKH 2.1 Å EC: 4.2.3.9 TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE M4 MUTANT WITH (-)- PREMNASPIRODIENE NICOTIANA TABACUM TERPENE SYNTHASE TEAS TEAS-M4 PREMNASPIRODIENE LYASE
Ref.: BIOSYNTHETIC POTENTIAL OF SESQUITERPENE SYNTHASES: PROFILES OF EGYPTIAN HENBANE PREMNASPIRODIENE SYNTH RELATED MUTANTS. J.ANTIBIOT. V. 69 524 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 6O9P - BFQ C9 H23 N O7 P2 CCCCC[N@](....
15 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
16 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FFF; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 FFF 1 1
2 FPP 0.714286 0.928571
3 GRG 0.714286 0.928571
4 OTP 0.714286 0.906977
5 ZTP 0.714286 0.906977
6 VTP 0.714286 0.906977
7 GPP 0.672727 0.904762
8 FDF 0.553846 0.930233
9 FPF 0.545455 1
10 2CF 0.545455 1
11 FJP 0.54386 0.857143
12 DSL 0.54386 0.837209
13 0K3 0.54386 0.837209
14 FGG 0.537313 1
15 3E9 0.507246 0.886364
16 DMA 0.5 0.785714
17 ELR 0.5 0.886364
18 ELU 0.5 0.886364
19 MGM 0.492958 0.722222
20 HZZ 0.491228 0.833333
21 10D 0.482759 0.813953
22 FPS 0.476923 0.822222
23 GGS 0.476923 0.822222
24 PS7 0.4625 0.847826
25 10E 0.457627 0.66
26 H6P 0.440678 0.733333
27 GST 0.4375 0.8
28 10G 0.433333 0.717391
29 FPQ 0.430556 0.77551
30 0FV 0.424242 0.97619
31 LA6 0.424242 0.97619
32 A4S 0.417722 0.660714
33 SZH 0.414634 0.706897
34 FHP 0.40625 0.711111
35 FII 0.402778 0.633333
36 C0X 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: FFF; 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 : 5IKH; Ligand: 6BW; 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: 5ikh.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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