Receptor
PDB id Resolution Class Description Source Keywords
4OKZ 1.9 Å EC: 2.5.1.21 SELINADIENE SYNTHASE IN COMPLEX WITH DIHYDROFARNESYL PYROPHO STREPTOMYCES PRISTINAESPIRALIS SESQUITERPENE CYCLASE TERPENOID INDUCED FIT CLOSED CONFODIHYDROFARNESYL PYROPHOSPHATE PYROPHOSPHATE SENSOR TRANSF
Ref.: INDUCED-FIT MECHANISM IN CLASS I TERPENE CYCLASES. ANGEW.CHEM.INT.ED.ENGL. V. 53 7652 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG C:901;
A:903;
A:902;
B:901;
D:901;
B:902;
C:903;
D:902;
B:903;
D:903;
A:901;
C:902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3E9 C:904;
D:904;
B:904;
A:904;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
384.342 C15 H30 O7 P2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OKZ 1.9 Å EC: 2.5.1.21 SELINADIENE SYNTHASE IN COMPLEX WITH DIHYDROFARNESYL PYROPHO STREPTOMYCES PRISTINAESPIRALIS SESQUITERPENE CYCLASE TERPENOID INDUCED FIT CLOSED CONFODIHYDROFARNESYL PYROPHOSPHATE PYROPHOSPHATE SENSOR TRANSF
Ref.: INDUCED-FIT MECHANISM IN CLASS I TERPENE CYCLASES. ANGEW.CHEM.INT.ED.ENGL. V. 53 7652 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3E9; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 3E9 1 1
2 ELR 0.981481 1
3 ELU 0.981481 1
4 GRG 0.555556 0.951219
5 ZTP 0.555556 0.928571
6 FPP 0.555556 0.951219
7 OTP 0.555556 0.928571
8 VTP 0.555556 0.928571
9 MGM 0.542857 0.803922
10 GPP 0.516129 0.926829
11 FFF 0.507246 0.886364
12 FPF 0.507246 0.886364
13 2CF 0.507246 0.886364
14 FGG 0.5 0.886364
15 DSL 0.47541 0.857143
16 0K3 0.47541 0.857143
17 FJP 0.47541 0.878049
18 PS7 0.469136 0.866667
19 EIP 0.457627 0.767442
20 FPS 0.441176 0.840909
21 GGS 0.441176 0.840909
22 HZZ 0.42623 0.853659
23 FHP 0.415385 0.767442
24 IPR 0.413793 0.829268
25 FDF 0.410959 0.863636
26 GST 0.402985 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: 3E9; 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 : 4OKZ; Ligand: 3E9; 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: 4okz.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OKZ; Ligand: 3E9; 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: 4okz.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4okz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4okz.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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