Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:602;
A:603;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
6BW A:601;
Valid;
Atoms found MORE than expected: % Diff = 2;
submit data
204.351 C15 H24 C[C@@...
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: 6BW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6BW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6BW; 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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