Receptor
PDB id Resolution Class Description Source Keywords
4RNQ 2.47 Å EC: 4.2.3.9 CRYSTAL STRUCTURE OF TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE (T ANILINOGERANYL DIPHOSPHATE (AGPP) AND GERANILINE NICOTIANA TABACUM TEAS 5-EPI-ARISTOLOCHENE SYNTHASE ANILINOGERANYL DIPHOSPHA(AGPP) GERANILINE TERPENE SYNTHASE LYASE
Ref.: FORMATION OF A NOVEL MACROCYCLIC ALKALOID FROM THE FARNESYL DIPHOSPHATE ANALOGUE ANILINOGERANYL DIPHOS 5-EPI-ARISTOLOCHENE SYNTHASE. ACS CHEM.BIOL. V. 10 1729 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:602;
A:603;
A:601;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
A4S A:604;
Valid;
none;
submit data
405.32 C16 H25 N O7 P2 C/C(=...
1GA A:605;
Valid;
none;
submit data
227.345 C16 H21 N CC1=C...
ACT A:607;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DPO A:606;
Invalid;
none;
submit data
173.943 O7 P2 [O-]P...
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: A4S; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 A4S 1 1
2 ZTP 0.558824 0.685185
3 GRG 0.558824 0.698113
4 VTP 0.558824 0.685185
5 OTP 0.558824 0.685185
6 FPP 0.558824 0.698113
7 GPP 0.545455 0.711538
8 FDF 0.520548 0.703704
9 1NH 0.505495 0.732143
10 10G 0.454545 0.692308
11 10D 0.432836 0.641509
12 H6P 0.41791 0.705882
13 FFF 0.417722 0.660714
14 10E 0.411765 0.769231
15 0K3 0.4 0.62963
16 DSL 0.4 0.62963
17 FJP 0.4 0.641509
Ligand no: 2; Ligand: 1GA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1GA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: A4S; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: 1GA; 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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