Receptor
PDB id Resolution Class Description Source Keywords
5TZO 1.67 Å EC: 3.2.1.8 COMPUTATIONALLY DESIGNED FENTANYL BINDER - FEN49*-COMPLEX BACILLUS SUBTILIS (STRAIN 168) COMPUTATIONAL DESIGN FENTANYL HYDROLASE
Ref.: COMPUTATIONAL DESIGN OF ENVIRONMENTAL SENSORS FOR T OPIOID FENTANYL. ELIFE V. 6 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:205;
B:203;
C:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
7V7 A:202;
C:202;
A:201;
C:201;
B:202;
B:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0.24;
none;
none;
Atoms found LESS than expected: % Diff = 0.28;
none;
Kd = 5.9 uM
336.471 C22 H28 N2 O CCC(=...
K B:204;
A:204;
A:203;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TZO 1.67 Å EC: 3.2.1.8 COMPUTATIONALLY DESIGNED FENTANYL BINDER - FEN49*-COMPLEX BACILLUS SUBTILIS (STRAIN 168) COMPUTATIONAL DESIGN FENTANYL HYDROLASE
Ref.: COMPUTATIONAL DESIGN OF ENVIRONMENTAL SENSORS FOR T OPIOID FENTANYL. ELIFE V. 6 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1BCX - XYP XYP n/a n/a
2 5TZO Kd = 5.9 uM 7V7 C22 H28 N2 O CCC(=O)N(c....
3 2QZ3 - XYP XYP XYP n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1BCX - XYP XYP n/a n/a
2 5TZO Kd = 5.9 uM 7V7 C22 H28 N2 O CCC(=O)N(c....
3 2QZ3 - XYP XYP XYP n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
5 2VGD - XYP XYP n/a n/a
6 1BCX - XYP XYP n/a n/a
7 5TZO Kd = 5.9 uM 7V7 C22 H28 N2 O CCC(=O)N(c....
8 2QZ3 - XYP XYP XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7V7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7V7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5TZO; Ligand: 7V7; 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: 5tzo.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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