Receptor
PDB id Resolution Class Description Source Keywords
3VKB 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH FSPP OVERNIGHT STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:750;
A:752;
B:751;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FPS A:900;
B:900;
Valid;
Valid;
none;
none;
submit data
398.392 C15 H28 O6 P2 S CC(=C...
MG A:700;
A:701;
B:702;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:800;
B:800;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VKC 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH PYROPHOSPHATE STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FPS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GGS 1 1
2 FPS 1 1
3 GST 0.911111 0.975
4 AG8 0.701754 0.816327
5 DST 0.5625 0.85
6 OTP 0.551724 0.860465
7 ZTP 0.551724 0.860465
8 VTP 0.551724 0.860465
9 FPP 0.551724 0.880952
10 GRG 0.551724 0.880952
11 0K3 0.54717 0.790698
12 FJP 0.54717 0.809524
13 DSL 0.54717 0.790698
14 HZZ 0.490566 0.785714
15 GPP 0.482759 0.857143
16 FFF 0.476923 0.822222
17 FHP 0.473684 0.704545
18 FGG 0.469697 0.822222
19 ELR 0.455882 0.840909
20 ELU 0.455882 0.840909
21 2CF 0.454545 0.822222
22 FPF 0.454545 0.822222
23 MGM 0.449275 0.685185
24 3E9 0.441176 0.840909
25 FPQ 0.426471 0.734694
26 FII 0.41791 0.6
27 PS7 0.405063 0.804348
28 749 0.403509 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: FPS; 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 : 3VKC; Ligand: FPQ; 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: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VKC; Ligand: FPQ; 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: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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