Receptor
PDB id Resolution Class Description Source Keywords
6QI0 1.73 Å EC: 3.8.1.3 TIME RESOLVED STRUCTURAL ANALYSIS OF THE FULL TURNOVER OF AN 9024 MS RHODOPSEUDOMONAS PALUSTRIS TIME-RESOLVED CATALYSIS INTERMEDIATE HYDROLASE
Ref.: TIME-RESOLVED CRYSTALLOGRAPHY REVEALS ALLOSTERIC COMMUNICATION ALIGNED WITH MOLECULAR BREATHING. SCIENCE V. 365 1167 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAH A:401;
 Valid;
 none;
 submit data
78.042 C2 H3 F O2 C(C(=...
CA B:402;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
GOA B:401;
 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: 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
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: 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
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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