Receptor
PDB id Resolution Class Description Source Keywords
3B12 1.2 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE D104 MUT BURKHOLDERIA SP. FA1 IN COMPLEX WITH FLUOROACETATE BURKHOLDERIA SP. DEHALOGEASE FLUOROACETATE HYDROLASE
Ref.: SUBSTRATE SPECIFICITY OF FLUOROACETATE DEHALOGENASE INSIGHT FROM CRYSTALLOGRAPHIC ANALYSIS, FLUORESCENC SPECTROSCOPY, AND THEORETICAL COMPUTATIONS CHEMISTRY V. 18 8392 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAH A:501;
B:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
78.042 C2 H3 F O2 C(C(=...
MG A:503;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B12 1.2 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE D104 MUT BURKHOLDERIA SP. FA1 IN COMPLEX WITH FLUOROACETATE BURKHOLDERIA SP. DEHALOGEASE FLUOROACETATE HYDROLASE
Ref.: SUBSTRATE SPECIFICITY OF FLUOROACETATE DEHALOGENASE INSIGHT FROM CRYSTALLOGRAPHIC ANALYSIS, FLUORESCENC SPECTROSCOPY, AND THEORETICAL COMPUTATIONS CHEMISTRY V. 18 8392 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B12 - 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: FAH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FAH 1 1
2 BXA 0.571429 0.846154
3 PPI 0.466667 0.642857
4 MCR 0.466667 0.625
5 R3W 0.466667 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 3b12.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KRL KRL 0.02461 0.40272 1.64474
2 2WKW W22 0.02242 0.40054 1.64474
3 3WYJ H78 0.03866 0.42904 1.97628
4 4RQL SNE 0.00687 0.41862 2.30263
5 4HXY NDP 0.04533 0.40238 2.30263
6 1LW4 TLP 0.02058 0.40167 2.30263
7 1W1G 4PT 0.00641 0.40823 2.64901
8 3B1M KRC 0.01345 0.42259 2.82686
9 5CXX FER 0.01193 0.41449 2.90909
10 5F1R 42O 0.0105 0.4262 2.95359
11 3UYK 0CX 0.03909 0.41072 2.96053
12 2P9H IPT 0.01334 0.40331 3.34572
13 1UKQ GLC ACI G6D GLC 0.032 0.40351 3.94737
14 5M8T 0TR 0.01564 0.4016 3.94737
15 3RC3 ANP 0.01095 0.40802 5.26316
16 2CNT COA 0.02863 0.4061 5.26316
17 3AI7 TPP 0.04009 0.40082 5.26316
18 4J1Q NDP 0.02522 0.42131 5.92105
19 4NG2 OHN 0.02766 0.40613 7.07965
20 2C29 DQH 0.0078 0.46233 7.23684
21 2C29 NAP 0.01232 0.45231 7.23684
22 4ZOM 4Q3 0.04376 0.40629 7.55556
23 4XT2 43L 0.02072 0.41349 7.69231
24 5KBZ 3B2 0.01331 0.43518 11.5132
25 2DHC DCE 0.003291 0.42881 14.4737
26 2ZJF BSU 0.002742 0.43798 16.4474
27 3I28 34N 0.009355 0.45443 42.7632
28 4X6X S74 0.003254 0.45384 42.7632
29 5HK9 64O 0.00002808 0.55309 43.5216
Pocket No.: 2; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3b12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3b12.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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