Receptor
PDB id Resolution Class Description Source Keywords
3SDU 1.89 Å EC: 4.2.3.38 STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: A PROSPE TARGET FOR ADVANCED BIOFUELS PRODUCTION ABIES GRANDIS LYASE TERPENE SYNTHASE
Ref.: STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: PROSPECTIVE TARGET FOR ADVANCED BIOFUELS PRODUCTION STRUCTURE V. 19 1876 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:818;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
GST A:823;
 Valid;
 none;
 submit data
330.275 C10 H20 O6 P2 S CC(=C...
MG A:819;
A:820;
A:821;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SDV 2.2 Å EC: 4.2.3.38 STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: A PROSPE TARGET FOR ADVANCED BIOFUELS PRODUCTION ABIES GRANDIS LYASE TERPENE SYNTHASE
Ref.: STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: PROSPECTIVE TARGET FOR ADVANCED BIOFUELS PRODUCTION STRUCTURE V. 19 1876 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3SDT - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 3SDU - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 3SAE - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3SDR - 210 C3 H11 N O7 P2 C(CN)C(O)(....
5 3SDV - 911 C2 H8 O7 P2 CC(O)(P(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3SDT - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 3SDU - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 3SAE - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3SDR - 210 C3 H11 N O7 P2 C(CN)C(O)(....
5 3SDV - 911 C2 H8 O7 P2 CC(O)(P(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3SDT - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 3SDU - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 3SAE - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3SDR - 210 C3 H11 N O7 P2 C(CN)C(O)(....
5 3SDV - 911 C2 H8 O7 P2 CC(O)(P(=O....
6 3P5R - FGG C20 H35 F O7 P2 CC(=CCC/C(....
7 3P5P - A3C C19 H37 N O7 P2 C[C@]12CCC....
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 : 3SDV; Ligand: 911; 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: 3sdv.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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