Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:521;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GST A:511;
Valid;
none;
submit data
330.275 C10 H20 O6 P2 S 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: GST; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 GST 1 1
2 FPS 0.911111 0.975
3 GGS 0.911111 0.975
4 AG8 0.631579 0.795918
5 DST 0.613636 0.871795
6 GPP 0.518519 0.878049
7 HZZ 0.5 0.804878
8 GRG 0.482759 0.857143
9 FPP 0.482759 0.857143
10 OTP 0.482759 0.837209
11 ZTP 0.482759 0.837209
12 VTP 0.482759 0.837209
13 0K3 0.471698 0.767442
14 DSL 0.471698 0.767442
15 FJP 0.471698 0.785714
16 FFF 0.4375 0.8
17 749 0.433962 0.85
18 2CF 0.415385 0.8
19 FPF 0.415385 0.8
20 FGG 0.409091 0.8
21 FHP 0.403509 0.681818
22 3E9 0.402985 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: GST; Similar ligands found: 1
No: Ligand Similarity coefficient
1 0FV 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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