Receptor
PDB id Resolution Class Description Source Keywords
5F1V 2.2 Å EC: 4.3.3.7 BIOMIMETIC DESIGN RESULTS IN A POTENT ALLOSTERIC INHIBITOR O DIHYDRODIPICOLINATE SYNTHASE FROM CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI SCHIFF-BASE ALDOLASE TIM BARREL LYASE-LYASE INHIBITOR COM
Ref.: BIOMIMETIC DESIGN RESULTS IN A POTENT ALLOSTERIC IN OF DIHYDRODIPICOLINATE SYNTHASE FROM CAMPYLOBACTER J.AM.CHEM.SOC. V. 138 2014 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:302;
C:302;
B:302;
D:304;
A:303;
D:303;
B:303;
C:301;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
3VN A:304;
A:301;
B:305;
D:305;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki ~ 200 nM
318.412 C14 H30 N4 O4 C(CCN...
PGE B:301;
A:302;
D:301;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
GOL C:303;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F1V 2.2 Å EC: 4.3.3.7 BIOMIMETIC DESIGN RESULTS IN A POTENT ALLOSTERIC INHIBITOR O DIHYDRODIPICOLINATE SYNTHASE FROM CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI SCHIFF-BASE ALDOLASE TIM BARREL LYASE-LYASE INHIBITOR COM
Ref.: BIOMIMETIC DESIGN RESULTS IN A POTENT ALLOSTERIC IN OF DIHYDRODIPICOLINATE SYNTHASE FROM CAMPYLOBACTER J.AM.CHEM.SOC. V. 138 2014 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5F1U ic50 = 400 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
2 5F1V Ki ~ 200 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5F1U ic50 = 400 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
2 5F1V Ki ~ 200 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5F1U ic50 = 400 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
2 5F1V Ki ~ 200 nM 3VN C14 H30 N4 O4 C(CCN)C[C@....
3 1YXD Ki ~ 22 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
4 3I7S Kd = 0.0299 mM PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3VN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3VN 1 1
2 1EC 0.452381 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 3VN; 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 : 5F1V; Ligand: 3VN; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 5f1v.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4HNN LYS 46.8013
2 4HNN LYS 46.8013
3 4HNN LYS 46.8013
4 4HNN LYS 46.8013
5 4HNN LYS 46.8013
6 4HNN LYS 46.8013
Pocket No.: 2; Query (leader) PDB : 5F1V; Ligand: 3VN; 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: 5f1v.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5F1V; Ligand: 3VN; 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: 5f1v.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5F1V; Ligand: 3VN; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 5f1v.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4HNN LYS 46.8013
2 4HNN LYS 46.8013
3 4HNN LYS 46.8013
4 4HNN LYS 46.8013
5 4HNN LYS 46.8013
6 4HNN LYS 46.8013
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