Receptor
PDB id Resolution Class Description Source Keywords
1HXA 2.32 Å EC: 4.2.3.9 CRYSTAL STRUCTURE OF TEAS W273S FORM 2 NICOTIANA TABACUM ISOPRENOID SYNTHASE ISOPRENOID CYCLASE 5-EPI- ARISTOLOCHENE SYNTHASE ISOPRENOID BIOSYNTHESIS NATURAL PRODUCTS BIOSYNTHESIS LYASE
Ref.: SINGLE ACTIVE SITE MUTATIONS CHANGE THE SPECIFICITY OF A SESQUITERPENE CYCLASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FHP A:900;
Valid;
none;
submit data
302.346 C15 H27 O4 P CC(=C...
MG A:851;
A:852;
A:853;
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: FHP; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 FHP 1 1
2 FJP 0.55102 0.820513
3 0K3 0.55102 0.8
4 DSL 0.55102 0.8
5 HZZ 0.489796 0.794872
6 VTP 0.473684 0.744186
7 FPS 0.473684 0.704545
8 ZTP 0.473684 0.744186
9 GRG 0.473684 0.761905
10 GGS 0.473684 0.704545
11 OTP 0.473684 0.744186
12 FPP 0.473684 0.761905
13 749 0.45098 0.794872
14 ELR 0.430769 0.767442
15 ELU 0.430769 0.767442
16 FPQ 0.421875 0.73913
17 FGG 0.421875 0.711111
18 3E9 0.415385 0.767442
19 FFF 0.40625 0.711111
20 2CF 0.40625 0.711111
21 FPF 0.40625 0.711111
22 GST 0.403509 0.681818
23 GPP 0.403509 0.738095
24 MGM 0.402985 0.622642
Similar Ligands (3D)
Ligand no: 1; Ligand: FHP; 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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