Receptor
PDB id Resolution Class Description Source Keywords
5UV2 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF (+)-LIMONENE SYNTHASE COMPLEXED WITH 2- FLUORONERYL DIPHOSPHATE CITRUS SINENSIS TERPENE SYNTHASE ENANTIOMER TERPENE SYNTHASE FOLD MONOTERFLUORINATED ANALOG LYASE
Ref.: STRUCTURAL CHARACTERIZATION OF EARLY MICHAELIS COMP THE REACTION CATALYZED BY (+)-LIMONENE SYNTHASE FRO SINENSIS USING FLUORINATED SUBSTRATE ANALOGUES. BIOCHEMISTRY V. 56 1716 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:701;
A:703;
A:702;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
LA6 A:704;
Valid;
Atoms found MORE than expected: % Diff = 2;
Ki = 39.5 uM
332.2 C10 H19 F O7 P2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UV1 2.4 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF (+)-LIMONENE SYNTHASE COMPLEXED WITH 2- FLUOROGERANYL DIPHOSPHATE CITRUS SINENSIS TERPENE SYNTHASE ENANTIOMER TERPENE SYNTHASE FOLD MONOTERFLUORINATED ANALOG LYASE
Ref.: STRUCTURAL CHARACTERIZATION OF EARLY MICHAELIS COMP THE REACTION CATALYZED BY (+)-LIMONENE SYNTHASE FRO SINENSIS USING FLUORINATED SUBSTRATE ANALOGUES. BIOCHEMISTRY V. 56 1716 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 5UV2 Ki = 39.5 uM LA6 C10 H19 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: LA6; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 LA6 1 1
2 0FV 1 1
3 2CF 0.807692 0.97619
4 FPF 0.807692 0.97619
5 FGG 0.792453 0.97619
6 GPP 0.473684 0.926829
7 VTP 0.442623 0.883721
8 OTP 0.442623 0.883721
9 GRG 0.442623 0.904762
10 ZTP 0.442623 0.883721
11 FPP 0.442623 0.904762
12 DMA 0.431373 0.804878
13 FFF 0.424242 0.97619
Similar Ligands (3D)
Ligand no: 1; Ligand: LA6; 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 : 5UV1; Ligand: 0FV; 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: 5uv1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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