Receptor
PDB id Resolution Class Description Source Keywords
3V1X 1.96 Å EC: 4.2.3.- CRYSTAL STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREPT COELICOLOR A3(2) IN COMPLEX WITH MG2+ AND 2-FLUOROGERANYL D STREPTOMYCES COELICOLOR CLASS I TERPENOID CYCLASE FOLD DDXXXXD MOTIF NDXXSXXXE MOTMETHYLISOBORNEOL BIOSYNTHESIS BIOSYNTHESIS OF 2-METHYLISOBLYASE
Ref.: STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREP COELICOLOR AND IMPLICATIONS FOR THE CYCLIZATION OF NONCANONICAL C-METHYLATED MONOTERPENOID SUBSTRATE. BIOCHEMISTRY V. 51 3011 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0FV A:503;
 Valid;
 none;
 submit data
332.2 C10 H19 F O7 P2 CC(=C...
MG A:501;
A:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V1V 1.8 Å EC: 4.2.3.- CRYSTAL STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREPT COELICOLOR A3(2) IN COMPLEX WITH MG2+ AND GERANYL-S-THIOLOD STREPTOMYCES COELICOLOR CLASS I TERPENOID CYCLASE FOLD DDXXXXD MOTIF NDXXSXXXE MOTMETHYLISOBORNEOL BIOSYNTHESIS BIOSYNTHESIS OF 2-METHYLISOBLYASE
Ref.: STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREP COELICOLOR AND IMPLICATIONS FOR THE CYCLIZATION OF NONCANONICAL C-METHYLATED MONOTERPENOID SUBSTRATE. BIOCHEMISTRY V. 51 3011 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0FV; 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: 0FV; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GST 0.9384
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V1V; Ligand: GST; 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: 3v1v.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3V1V; Ligand: GST; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3v1v.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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