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 (7)
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 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
6 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (7)
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 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
6 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
8 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
9 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GOA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GOA 1 1
2 2HA 0.538462 0.619048
3 3PY 0.533333 0.636364
4 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: 27
This union binding pocket(no: 1) in the query (biounit: 3r3v.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EKQ NPO 0.01697 0.40864 1.60428
2 5M77 7K2 7K3 0.009792 0.41656 2.28758
3 5N0F 7K2 0.01335 0.41121 2.28758
4 3IS2 FAD 0.03362 0.40496 2.5974
5 4QYS PLP SEP 0.02711 0.40743 2.61438
6 1WB4 SXX 0.008395 0.40647 3.0303
7 1YVZ JPC 0.009202 0.40733 3.26797
8 4WUJ FMN 0.02272 0.40556 3.40136
9 3KFC 61X 0.03264 0.41009 3.55731
10 3L0E G58 0.03583 0.40401 3.55731
11 5LGA 6VH 0.03062 0.41607 3.66667
12 3P7N FMN 0.02433 0.40137 3.87597
13 3BW2 FMN 0.04925 0.40093 4.24837
14 1RM6 FAD 0.03984 0.41311 4.90196
15 1N1G BCP 0.0389 0.41092 5.22876
16 1QZY TDE 0.02318 0.40723 5.88235
17 1E2K TMC 0.03041 0.41817 6.20915
18 4WQM FAD 0.03621 0.40004 6.20915
19 4REF 3N0 0.01773 0.4025 7.8125
20 3G0I VPR 0.00005002 0.52286 14.3791
21 1Q0R AKT 0.01692 0.4098 15.1007
22 2ZJF BSU 0.0006913 0.46802 16.0131
23 4O08 PO6 0.006226 0.41524 16.9935
24 4UHF BUA 0.01888 0.40392 17.7305
25 3I28 34N 0.004577 0.47413 18.3007
26 4X6X S74 0.001557 0.47179 18.3007
27 5HK9 64O 0.00001278 0.57763 48.1728
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