Receptor
PDB id Resolution Class Description Source Keywords
3M00 2.1 Å EC: 4.2.3.9 CRYSTAL STRUCTURE OF 5-EPI-ARISTOLOCHENE SYNTHASE M4 MUTANT WITH (2-CIS,6-TRANS)-2-FLUOROFARNESYL DIPHOSPHATE NICOTIANA TABACUM PLANT TERPENOID CYCLASE 5-EPI-ARISTOLOCHENE SYNTHASE LYASEBINDING DOMAIN (2-CIS 6-TRANS)-2-FLUOROFARNESYL DIPHOSPHAMAGNESIUM METAL-BINDING
Ref.: STRUCTURAL ELUCIDATION OF CISOID AND TRANSOID CYCLI PATHWAYS OF A SESQUITERPENE SYNTHASE USING 2-FLUORO DIPHOSPHATES. ACS CHEM.BIOL. V. 5 377 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2CF A:549;
Valid;
none;
submit data
400.317 C15 H27 F O7 P2 CC(=C...
MG A:550;
A:551;
A:552;
Part of Protein;
Part of Protein;
Part of Protein;
none;
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: 2CF; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 2CF 1 1
2 FPF 1 1
3 FGG 0.980769 1
4 0FV 0.807692 0.97619
5 LA6 0.807692 0.97619
6 FPP 0.57377 0.928571
7 VTP 0.57377 0.906977
8 OTP 0.57377 0.906977
9 ZTP 0.57377 0.906977
10 GRG 0.57377 0.928571
11 FFF 0.545455 1
12 GPP 0.533333 0.904762
13 MGM 0.514286 0.722222
14 3E9 0.507246 0.886364
15 ELU 0.5 0.886364
16 ELR 0.5 0.886364
17 DSL 0.491525 0.837209
18 0K3 0.491525 0.837209
19 FJP 0.491525 0.857143
20 GGS 0.454545 0.822222
21 FPS 0.454545 0.822222
22 FDF 0.442857 0.930233
23 HZZ 0.440678 0.833333
24 PS7 0.426829 0.847826
25 GST 0.415385 0.8
26 FHP 0.40625 0.711111
Similar Ligands (3D)
Ligand no: 1; Ligand: 2CF; 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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