Receptor
PDB id Resolution Class Description Source Keywords
3R3Z 1.7 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE RPA1163 WT/GLYCOLATE RHODOPSEUDOMONAS PALUSTRIS FACD DEFLUORINASE ALPHA/BETA HYDROLASE HYDROLASE
Ref.: MAPPING THE REACTION COORDINATES OF ENZYMATIC DEFLUORINATION. J.AM.CHEM.SOC. V. 133 7461 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOA A:305;
B:305;
C:305;
D:305;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
76.051 C2 H4 O3 C(C(=...
NI A:306;
B:306;
C:306;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R3V 1.5 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE RPA1163 ASP110ASN/FLUOROACETATE RHODOPSEUDOMONAS PALUSTRIS FACD DEFLUORINASE ALPHA/BETA HYDROLASE HYDROLASE
Ref.: MAPPING THE REACTION COORDINATES OF ENZYMATIC DEFLUORINATION. J.AM.CHEM.SOC. V. 133 7461 2011
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
3 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
4 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
5 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
6 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
7 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
8 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
9 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
3 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
4 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
5 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
6 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
7 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
8 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
9 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
2 4B9E - FAH C2 H3 F O2 C(C(=O)O)F
3 5K3E - GOA C2 H4 O3 C(C(=O)O)O
4 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
5 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
6 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
7 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
8 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
9 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
10 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
11 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GOA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GOA 1 1
2 2HA 0.538462 0.619048
3 3PY 0.533333 0.636364
4 3OH 0.533333 0.7
5 MCR 0.5 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R3V; Ligand: FAH; 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: 3r3v.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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