Receptor
PDB id Resolution Class Description Source Keywords
6QKU 1.51 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE RPA1163 TYR219PHE - CHLOROACETATE SOAKED 2HR RHODOPSEUDOMONAS PALUSTRIS HYDROLASER SUBSTRATE INHIBITION ALLOSTERY DYNAMICS HYDRO
Ref.: SUBSTRATE-BASED ALLOSTERIC REGULATION OF A HOMODIME ENZYME. J.AM.CHEM.SOC. V. 141 11540 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R3W A:402;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
94.497 C2 H3 Cl O2 C(C(=...
CL B:401;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
GOA A:403;
 Valid;
 none;
 submit data
76.051 C2 H4 O3 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: R3W; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 R3W 1 1
2 FAH 0.466667 0.846154
3 PPI 0.466667 0.642857
4 MCR 0.466667 0.625
5 BXA 0.466667 0.846154
Ligand no: 2; 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 Ligands (3D)
Ligand no: 1; Ligand: R3W; Similar ligands found: 240
No: Ligand Similarity coefficient
1 GLY 1.0000
2 AKR 1.0000
3 HVB 1.0000
4 1BP 1.0000
5 2A1 1.0000
6 GLV 1.0000
7 NIE 1.0000
8 J3K 1.0000
9 GOA 0.9986
10 NMU 0.9981
11 F50 0.9981
12 61G 0.9972
13 ATO 0.9942
14 F3V 0.9941
15 2A3 0.9933
16 MGX 0.9876
17 CP2 0.9872
18 HAE 0.9860
19 NHY 0.9860
20 AGU 0.9851
21 TSZ 0.9811
22 BUA 0.9745
23 SAR 0.9694
24 BUQ 0.9689
25 BMD 0.9681
26 BU4 0.9677
27 BAL 0.9670
28 LAC 0.9657
29 AOA 0.9652
30 EGD 0.9642
31 TCV 0.9638
32 OXM 0.9637
33 BRP 0.9621
34 ALA 0.9620
35 BUB 0.9604
36 PXO 0.9599
37 ALQ 0.9596
38 6SP 0.9594
39 MTG 0.9593
40 NIS 0.9569
41 OXL 0.9555
42 GOL 0.9551
43 2OP 0.9550
44 PYR 0.9548
45 3CL 0.9546
46 3GR 0.9543
47 1CB 0.9535
48 BAQ 0.9525
49 HBR 0.9522
50 4MZ 0.9514
51 NAK 0.9503
52 GXV 0.9495
53 5MP 0.9490
54 5KX 0.9480
55 9A4 0.9479
56 BYZ 0.9477
57 JZ6 0.9475
58 HBS 0.9471
59 3OH 0.9467
60 1MZ 0.9464
61 CYS 0.9458
62 2MZ 0.9458
63 ATQ 0.9456
64 MR3 0.9453
65 MEU 0.9451
66 OXD 0.9449
67 MSF 0.9447
68 OSM 0.9444
69 GBL 0.9439
70 BUO 0.9430
71 HOW 0.9427
72 3MT 0.9422
73 DAL 0.9422
74 ES3 0.9416
75 QPT 0.9411
76 MMU 0.9401
77 TF4 0.9400
78 SLP 0.9400
79 AMT 0.9398
80 3TR 0.9395
81 PYM 0.9393
82 HGY 0.9391
83 2AI 0.9386
84 ITU 0.9384
85 ACM 0.9365
86 ABA 0.9348
87 3ZS 0.9347
88 ACT 0.9342
89 PYZ 0.9335
90 3BB 0.9334
91 EDO 0.9330
92 MZY 0.9320
93 SEY 0.9311
94 5Y9 0.9307
95 XAP 0.9307
96 CRD 0.9298
97 ETF 0.9296
98 13D 0.9292
99 AF3 0.9282
100 ALF 0.9279
101 2HA 0.9275
102 IPA 0.9273
103 BEF 0.9268
104 BRJ 0.9268
105 AXO 0.9260
106 D2P 0.9258
107 0CL 0.9256
108 78T 0.9238
109 2PO 0.9216
110 PZO 0.9198
111 ISU 0.9194
112 BXO 0.9192
113 MTD 0.9191
114 BBU 0.9189
115 3BR 0.9151
116 TRI 0.9147
117 IMD 0.9142
118 HSW 0.9133
119 VSO 0.9132
120 CNH 0.9125
121 NOE 0.9114
122 HUH 0.9107
123 FJO 0.9088
124 MMQ 0.9088
125 TB0 0.9088
126 BVG 0.9079
127 2EZ 0.9075
128 FW5 0.9071
129 DE2 0.9061
130 NVI 0.9059
131 1AC 0.9056
132 SGL 0.9052
133 HIU 0.9051
134 MZ0 0.9047
135 KCS 0.9045
136 DSS 0.9041
137 PRI 0.9039
138 2KT 0.9021
139 SER 0.9017
140 DGY 0.9014
141 03W 0.9014
142 3PY 0.9011
143 03S 0.9007
144 DSN 0.9007
145 1SP 0.9002
146 SMB 0.8998
147 CHT 0.8995
148 ETX 0.8995
149 HUI 0.8993
150 BVC 0.8991
151 A3B 0.8987
152 CXL 0.8978
153 CYH 0.8978
154 ETM 0.8978
155 8X3 0.8977
156 TAU 0.8976
157 TAN 0.8975
158 DCE 0.8970
159 HAI 0.8970
160 9A7 0.8963
161 MB3 0.8962
162 7EX 0.8960
163 BTL 0.8958
164 PUT 0.8955
165 0PY 0.8945
166 2RA 0.8942
167 HSL 0.8941
168 DBB 0.8941
169 DXX 0.8939
170 MCH 0.8938
171 HYN 0.8937
172 HVQ 0.8936
173 2HP 0.8933
174 IPH 0.8933
175 DCY 0.8930
176 VN4 0.8930
177 BNZ 0.8925
178 XIX 0.8923
179 XPO 0.8923
180 KG7 0.8918
181 93B 0.8910
182 L60 0.8908
183 2IM 0.8902
184 C2N 0.8902
185 39J 0.8901
186 PHZ 0.8899
187 GB 0.8898
188 B20 0.8897
189 CEJ 0.8894
190 P1R 0.8888
191 2HE 0.8888
192 MMZ 0.8887
193 25T 0.8881
194 HLT 0.8863
195 COM 0.8853
196 TBU 0.8852
197 1DH 0.8846
198 E60 0.8845
199 24T 0.8842
200 A2Q 0.8841
201 4AX 0.8840
202 HV2 0.8840
203 TMO 0.8835
204 4AP 0.8830
205 V1L 0.8830
206 8FH 0.8828
207 POA 0.8827
208 MBN 0.8827
209 HRZ 0.8826
210 DMG 0.8823
211 3AP 0.8820
212 LGA 0.8820
213 HVK 0.8816
214 2AP 0.8816
215 HHN 0.8815
216 GXE 0.8805
217 P7I 0.8804
218 8CL 0.8803
219 PIH 0.8788
220 9SB 0.8782
221 DTI 0.8777
222 9PO 0.8776
223 FUS 0.8773
224 KSW 0.8760
225 3HR 0.8759
226 MLI 0.8758
227 FPO 0.8755
228 TTO 0.8748
229 HGW 0.8748
230 MLA 0.8743
231 2PA 0.8737
232 C5J 0.8730
233 PO4 0.8728
234 DMI 0.8720
235 BF4 0.8714
236 3HL 0.8713
237 PPF 0.8698
238 TAY 0.8693
239 AAE 0.8685
240 WO6 0.8673
Ligand no: 2; Ligand: GOA; Similar ligands found: 247
No: Ligand Similarity coefficient
1 GLV 1.0000
2 ATO 1.0000
3 2A1 1.0000
4 61G 1.0000
5 HAE 1.0000
6 MGX 1.0000
7 NHY 1.0000
8 AGU 1.0000
9 NMU 1.0000
10 ALA 1.0000
11 TSZ 1.0000
12 J3K 1.0000
13 PPI 1.0000
14 FAH 1.0000
15 GLY 1.0000
16 F50 1.0000
17 NIE 1.0000
18 F3V 1.0000
19 HVB 1.0000
20 2A3 1.0000
21 AKR 1.0000
22 R3W 0.9986
23 BXA 0.9930
24 1BP 0.9910
25 BRP 0.9858
26 PXO 0.9835
27 CP2 0.9823
28 GOL 0.9811
29 6SP 0.9806
30 OXM 0.9797
31 1CB 0.9794
32 GXV 0.9785
33 GBL 0.9785
34 ACT 0.9749
35 AOA 0.9743
36 BAQ 0.9730
37 ATQ 0.9728
38 TCV 0.9705
39 NIS 0.9705
40 OXL 0.9681
41 3TR 0.9677
42 MZY 0.9675
43 3MT 0.9673
44 LAC 0.9670
45 2OP 0.9670
46 2AI 0.9652
47 HGY 0.9651
48 1MZ 0.9650
49 2MZ 0.9649
50 HBS 0.9645
51 NAK 0.9644
52 HOW 0.9644
53 BU4 0.9639
54 BUA 0.9635
55 AMT 0.9635
56 MR3 0.9635
57 OXD 0.9632
58 4MZ 0.9629
59 TRI 0.9626
60 HBR 0.9624
61 BAL 0.9623
62 3ZS 0.9613
63 DAL 0.9609
64 3GR 0.9604
65 PYR 0.9603
66 5KX 0.9603
67 ACM 0.9599
68 BMD 0.9597
69 PZO 0.9596
70 SAR 0.9596
71 ALQ 0.9589
72 MEU 0.9586
73 AF3 0.9577
74 3CL 0.9572
75 78T 0.9570
76 PYM 0.9568
77 BUO 0.9567
78 BUQ 0.9567
79 IMD 0.9554
80 9A4 0.9552
81 5MP 0.9549
82 HUH 0.9548
83 IPA 0.9545
84 JZ6 0.9541
85 BEF 0.9541
86 ETF 0.9536
87 MMU 0.9519
88 EDO 0.9510
89 2PO 0.9508
90 AXO 0.9495
91 SEY 0.9494
92 5Y9 0.9492
93 ALF 0.9489
94 ABA 0.9479
95 BYZ 0.9469
96 ES3 0.9447
97 XAP 0.9438
98 MTG 0.9419
99 CYS 0.9402
100 PYZ 0.9393
101 BUB 0.9376
102 CRD 0.9352
103 TAN 0.9347
104 3BB 0.9317
105 TF4 0.9313
106 13D 0.9312
107 EGD 0.9309
108 SLP 0.9308
109 ITU 0.9308
110 HSW 0.9306
111 KCS 0.9300
112 P1R 0.9299
113 D2P 0.9294
114 0PY 0.9294
115 03W 0.9279
116 DGY 0.9279
117 BNZ 0.9278
118 CNH 0.9276
119 QPT 0.9272
120 NOE 0.9271
121 SER 0.9270
122 TB0 0.9266
123 1AC 0.9265
124 THR 0.9259
125 OSM 0.9254
126 B20 0.9253
127 0CL 0.9252
128 BXO 0.9243
129 7EX 0.9243
130 DE2 0.9241
131 PHZ 0.9237
132 BRJ 0.9236
133 CYH 0.9233
134 CXL 0.9233
135 HYN 0.9229
136 VSO 0.9228
137 HSL 0.9226
138 A2Q 0.9222
139 MZ0 0.9222
140 HIU 0.9216
141 HUI 0.9216
142 HAI 0.9209
143 4AX 0.9208
144 SMB 0.9202
145 2RA 0.9198
146 XIX 0.9197
147 DSN 0.9194
148 FPO 0.9182
149 2HP 0.9182
150 TMO 0.9179
151 CEJ 0.9177
152 DBB 0.9166
153 A3B 0.9166
154 9A7 0.9162
155 KG7 0.9151
156 3BR 0.9151
157 MSF 0.9131
158 DXX 0.9131
159 2KT 0.9130
160 KSW 0.9130
161 03S 0.9128
162 MB3 0.9127
163 L60 0.9119
164 MMZ 0.9117
165 FW5 0.9116
166 V1L 0.9112
167 2IM 0.9110
168 25T 0.9101
169 MMQ 0.9094
170 TBU 0.9087
171 IPH 0.9084
172 39J 0.9081
173 2PA 0.9079
174 PRI 0.9076
175 24T 0.9071
176 9PO 0.9070
177 2AP 0.9067
178 HVK 0.9067
179 LGA 0.9067
180 93B 0.9058
181 FUS 0.9057
182 BF4 0.9053
183 DMI 0.9049
184 DTI 0.9047
185 MCH 0.9045
186 VN4 0.9042
187 GB 0.9041
188 HRZ 0.9036
189 NVI 0.9036
190 MBN 0.9026
191 3AP 0.9023
192 CHT 0.9020
193 4AP 0.9016
194 FJO 0.9011
195 BVC 0.9007
196 WOT 0.9002
197 E60 0.9002
198 MTD 0.9000
199 PO4 0.8999
200 1SP 0.8998
201 GXE 0.8993
202 1DH 0.8991
203 DCE 0.8987
204 BVG 0.8986
205 PIH 0.8984
206 8FH 0.8983
207 C2N 0.8976
208 PUT 0.8973
209 DCY 0.8945
210 MLA 0.8942
211 MLI 0.8942
212 TTO 0.8941
213 8CL 0.8939
214 C5J 0.8926
215 HVQ 0.8919
216 HHN 0.8919
217 DMG 0.8918
218 BTL 0.8916
219 2EZ 0.8907
220 ETM 0.8904
221 TAY 0.8895
222 XPO 0.8876
223 HGW 0.8873
224 WO6 0.8871
225 2HE 0.8869
226 ART 0.8868
227 9XN 0.8866
228 DSS 0.8866
229 PPF 0.8856
230 HV2 0.8855
231 HLT 0.8845
232 8X3 0.8840
233 ETX 0.8837
234 IVA 0.8823
235 TAU 0.8798
236 3HL 0.8790
237 COM 0.8777
238 MLM 0.8756
239 3HR 0.8748
240 AAE 0.8742
241 P7I 0.8731
242 9SB 0.8706
243 PEJ 0.8693
244 POA 0.8685
245 P2D 0.8616
246 280 0.8597
247 EFS 0.8585
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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