Receptor
PDB id Resolution Class Description Source Keywords
4F5Z 1.2 Å EC: 3.8.1.5 CRYSTAL STRUCTURE OF RHODOCOCCUS RHODOCHROUS HALOALKANE DEHA MUTANT (L95V, A172V). RHODOCOCCUS RHODOCHROUS MUTATION IN ACCESS TUNNEL HYDROLASE
Ref.: ENGINEERING ENZYME STABILITY AND RESISTANCE TO AN O COSOLVENT BY MODIFICATION OF RESIDUES IN THE ACCESS ANGEW.CHEM.INT.ED.ENGL. V. 52 1959 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:301;
Invalid;
none;
submit data
35.453 Cl [Cl-]
BEZ A:302;
Valid;
none;
submit data
122.121 C7 H6 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F5Z 1.2 Å EC: 3.8.1.5 CRYSTAL STRUCTURE OF RHODOCOCCUS RHODOCHROUS HALOALKANE DEHA MUTANT (L95V, A172V). RHODOCOCCUS RHODOCHROUS MUTATION IN ACCESS TUNNEL HYDROLASE
Ref.: ENGINEERING ENZYME STABILITY AND RESISTANCE TO AN O COSOLVENT BY MODIFICATION OF RESIDUES IN THE ACCESS ANGEW.CHEM.INT.ED.ENGL. V. 52 1959 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
2 4C6H - HE2 C6 H14 O CCCCCCO
3 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
4 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
5 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
6 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
7 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
8 1K63 - BRP C3 H5 Br O C=C(CO)Br
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F5Z; Ligand: BEZ; 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: 4f5z.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback