Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:306;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:307;
A:308;
B:305;
B:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FAH A:305;
Valid;
none;
submit data
78.042 C2 H3 F O2 C(C(=...
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 (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 6QHW - GOA C2 H4 O3 C(C(=O)O)O
3 6QKW - GOA C2 H4 O3 C(C(=O)O)O
4 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
5 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
6 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 6QKU - GOA C2 H4 O3 C(C(=O)O)O
8 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
9 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
10 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
11 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
12 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
14 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
16 6QKT - GOA C2 H4 O3 C(C(=O)O)O
17 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
18 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
19 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
20 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
21 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
22 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
23 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
24 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 6QHW - GOA C2 H4 O3 C(C(=O)O)O
3 6QKW - GOA C2 H4 O3 C(C(=O)O)O
4 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
5 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
6 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 6QKU - GOA C2 H4 O3 C(C(=O)O)O
8 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
9 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
10 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
11 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
12 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
14 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
16 6QKT - GOA C2 H4 O3 C(C(=O)O)O
17 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
18 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
19 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
20 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
21 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
22 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
23 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
24 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 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 6QHW - GOA C2 H4 O3 C(C(=O)O)O
5 6QKW - GOA C2 H4 O3 C(C(=O)O)O
6 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
7 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
8 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
9 6QKU - GOA C2 H4 O3 C(C(=O)O)O
10 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
11 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
12 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
14 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
16 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
17 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
18 6QKT - GOA C2 H4 O3 C(C(=O)O)O
19 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
20 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
21 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
22 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
23 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
24 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
25 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
26 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
Polypharmacology
Similar Ligands (2D)
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 R3W 0.466667 0.846154
4 PPI 0.466667 0.642857
5 MCR 0.466667 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: FAH; Similar ligands found: 249
No: Ligand Similarity coefficient
1 GLY 1.0000
2 MGX 1.0000
3 NHY 1.0000
4 AGU 1.0000
5 HAE 1.0000
6 NMU 1.0000
7 ATO 1.0000
8 1BP 1.0000
9 ALA 1.0000
10 F3V 1.0000
11 61G 1.0000
12 GOA 1.0000
13 HVB 1.0000
14 J3K 1.0000
15 2A3 1.0000
16 2A1 1.0000
17 AKR 1.0000
18 GLV 1.0000
19 NIE 1.0000
20 F50 1.0000
21 TSZ 0.9967
22 PXO 0.9897
23 CP2 0.9868
24 BRP 0.9809
25 NIS 0.9795
26 OXM 0.9793
27 BU4 0.9781
28 2OP 0.9760
29 GOL 0.9754
30 LAC 0.9752
31 OXL 0.9751
32 TCV 0.9751
33 OXD 0.9748
34 AOA 0.9741
35 NAK 0.9705
36 PYR 0.9700
37 HGY 0.9689
38 ALQ 0.9681
39 DAL 0.9678
40 3OH 0.9673
41 1CB 0.9672
42 BUA 0.9672
43 GXV 0.9662
44 HBR 0.9662
45 6SP 0.9658
46 HBS 0.9653
47 SAR 0.9642
48 EGD 0.9637
49 IPA 0.9618
50 GBL 0.9614
51 MEU 0.9610
52 BAL 0.9609
53 PYM 0.9604
54 BUO 0.9599
55 BAQ 0.9598
56 3ZS 0.9596
57 9A4 0.9596
58 BMD 0.9586
59 4MZ 0.9578
60 3GR 0.9577
61 2MZ 0.9576
62 BUQ 0.9574
63 BEF 0.9571
64 ABA 0.9569
65 5MP 0.9566
66 2HA 0.9557
67 78T 0.9553
68 3MT 0.9543
69 2AI 0.9540
70 HOW 0.9538
71 ACM 0.9537
72 ACT 0.9535
73 3TR 0.9533
74 5Y9 0.9532
75 2PO 0.9532
76 MMU 0.9530
77 CYS 0.9528
78 AF3 0.9524
79 CRD 0.9524
80 MR3 0.9524
81 1MZ 0.9523
82 ATQ 0.9517
83 AMT 0.9516
84 EDO 0.9514
85 JZ6 0.9503
86 XAP 0.9496
87 5KX 0.9495
88 MTG 0.9483
89 SEY 0.9483
90 NOE 0.9481
91 BRJ 0.9478
92 3CL 0.9477
93 AXO 0.9468
94 MZY 0.9448
95 TRI 0.9445
96 BYZ 0.9441
97 BUB 0.9439
98 SLP 0.9433
99 OSM 0.9432
100 PZO 0.9430
101 D2P 0.9424
102 IMD 0.9423
103 ALF 0.9423
104 ETF 0.9421
105 9A7 0.9420
106 ES3 0.9416
107 13D 0.9408
108 3BB 0.9378
109 HUH 0.9349
110 PYZ 0.9345
111 VSO 0.9324
112 HSW 0.9321
113 TF4 0.9319
114 QPT 0.9316
115 KCS 0.9270
116 0CL 0.9269
117 MZ0 0.9266
118 2HP 0.9255
119 ITU 0.9255
120 TAN 0.9244
121 DSN 0.9235
122 THR 0.9234
123 CNH 0.9229
124 FW5 0.9227
125 HYN 0.9225
126 1AC 0.9219
127 TB0 0.9219
128 MB3 0.9212
129 SER 0.9209
130 B20 0.9203
131 MSF 0.9199
132 0PY 0.9198
133 BXO 0.9197
134 P1R 0.9194
135 TMO 0.9187
136 3PY 0.9181
137 HSL 0.9181
138 XIX 0.9181
139 KG7 0.9177
140 BNZ 0.9177
141 2RA 0.9173
142 DGY 0.9167
143 03W 0.9167
144 TBU 0.9166
145 DE2 0.9164
146 FPO 0.9163
147 7EX 0.9158
148 HUI 0.9150
149 PO4 0.9143
150 HIU 0.9139
151 3BR 0.9138
152 A2Q 0.9136
153 BF4 0.9131
154 DXX 0.9127
155 4AX 0.9125
156 A3B 0.9125
157 DBB 0.9125
158 PHZ 0.9121
159 2KT 0.9117
160 SMB 0.9116
161 GB 0.9113
162 MMQ 0.9110
163 BVC 0.9109
164 MTD 0.9105
165 CYH 0.9102
166 CXL 0.9102
167 KSW 0.9102
168 CEJ 0.9101
169 BVG 0.9100
170 03S 0.9097
171 IPH 0.9095
172 HAI 0.9083
173 25T 0.9079
174 NVI 0.9073
175 MCH 0.9069
176 L60 0.9063
177 1SP 0.9055
178 24T 0.9052
179 MMZ 0.9046
180 FJO 0.9046
181 PRI 0.9034
182 DTI 0.9033
183 DCY 0.9030
184 BTL 0.9028
185 DCE 0.9023
186 FUS 0.9021
187 ETX 0.9020
188 V1L 0.9018
189 C5J 0.9017
190 VN4 0.9017
191 9PO 0.9015
192 HVK 0.9011
193 39J 0.9005
194 CHT 0.9000
195 LGA 0.9000
196 2IM 0.8999
197 2AP 0.8993
198 E60 0.8989
199 93B 0.8985
200 4AP 0.8982
201 HVQ 0.8982
202 3AP 0.8975
203 2PA 0.8969
204 HRZ 0.8967
205 8FH 0.8966
206 PUT 0.8966
207 MBN 0.8962
208 C2N 0.8960
209 DMG 0.8958
210 SGL 0.8958
211 ISU 0.8956
212 2EZ 0.8951
213 DMI 0.8947
214 MLA 0.8944
215 WOT 0.8941
216 1DH 0.8939
217 DSS 0.8933
218 ETM 0.8931
219 MLI 0.8923
220 XPO 0.8923
221 TAY 0.8920
222 HV2 0.8916
223 PPF 0.8916
224 GXE 0.8898
225 HLT 0.8886
226 8X3 0.8883
227 TAU 0.8882
228 PIH 0.8874
229 3HL 0.8873
230 8CL 0.8873
231 MLM 0.8865
232 WO6 0.8852
233 HHN 0.8851
234 9XN 0.8837
235 3HR 0.8835
236 COM 0.8833
237 2HE 0.8829
238 POA 0.8829
239 IVA 0.8822
240 AAE 0.8803
241 P7I 0.8786
242 TTO 0.8784
243 HGW 0.8783
244 ART 0.8767
245 9SB 0.8744
246 P2D 0.8731
247 PEJ 0.8717
248 280 0.8603
249 EFS 0.8564
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 17 residues
No: Leader PDB Ligand Sequence Similarity
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