Receptor
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUT E:401;
F:401;
B:403;
D:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.151 C4 H12 N2 C(CCN...
B3P B:401;
D:401;
Invalid;
Invalid;
none;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
CGQ D:402;
B:402;
Valid;
Valid;
none;
none;
submit data
352.417 C17 H22 N9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PUT 1 1
2 13D 0.666667 0.8
3 N2P 0.636364 0.947368
4 16D 0.636364 0.9
5 DIA 0.583333 0.9
6 AML 0.5 0.652174
Ligand no: 2; Ligand: CGQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CGQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TVF; Ligand: PUT; 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: 5tvf.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TVF; Ligand: PUT; 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: 5tvf.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TVF; Ligand: CGQ; 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: 5tvf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5TVF; Ligand: PUT; 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: 5tvf.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5tvf.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5TVF; Ligand: CGQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5tvf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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