Receptor
PDB id Resolution Class Description Source Keywords
3KVZ 2.1 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIESTERASE FLK - WILD TYPE FLK IN COMPLEXF ACCPAN STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENV B:201;
E:202;
Valid;
Valid;
none;
none;
submit data
320.357 C14 H25 F N2 O5 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KV8 1.85 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIOESTERASE FLK - WILD TYPE FLK IN COMPLEF LUORO-ACETATE STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ENV; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ENV 1 1
2 PN4 0.655172 0.903846
3 PNY 0.614035 0.94
4 ENW 0.59375 0.960784
5 PAU 0.517857 0.84
6 PCO 0.507937 0.846154
7 8H6 0.492958 0.854545
8 0JR 0.479452 0.821429
9 SH2 0.467532 0.746032
10 OPI 0.455882 0.903846
11 N7E 0.410256 0.734375
12 PNS 0.402778 0.783333
13 168 0.4 0.886792
Similar Ligands (3D)
Ligand no: 1; Ligand: ENV; Similar ligands found: 318
No: Ligand Similarity coefficient
1 GVA 0.9564
2 JX7 0.9492
3 ARG 0.9446
4 TEG 0.9425
5 7OD 0.9414
6 7UC 0.9401
7 OCA 0.9388
8 011 0.9369
9 4TB 0.9351
10 SPD 0.9349
11 DAR 0.9348
12 CLT 0.9324
13 AG2 0.9315
14 6XA 0.9306
15 9J6 0.9296
16 NPI 0.9277
17 OYA 0.9267
18 GRQ 0.9262
19 IAR 0.9241
20 PML 0.9239
21 0L1 0.9234
22 UN1 0.9225
23 58X 0.9217
24 OC9 0.9188
25 KNA 0.9186
26 OOG 0.9183
27 NNH 0.9178
28 KQY 0.9169
29 GUA 0.9165
30 GGB 0.9156
31 0VT 0.9155
32 AKG 0.9151
33 LPA 0.9151
34 HC4 0.9135
35 N6C 0.9134
36 URP 0.9134
37 ZZU 0.9130
38 CIR 0.9127
39 HPL 0.9125
40 N8C 0.9121
41 S2G 0.9119
42 AHN 0.9113
43 D10 0.9112
44 HAR 0.9107
45 2FM 0.9106
46 8SZ 0.9104
47 PPT 0.9098
48 MLZ 0.9095
49 M1T 0.9094
50 3YP 0.9093
51 DHH 0.9090
52 650 0.9090
53 DHM 0.9090
54 XRX 0.9088
55 NSD 0.9080
56 64Z 0.9080
57 AT3 0.9078
58 11C 0.9077
59 FOM 0.9067
60 LYS 0.9064
61 ONL 0.9056
62 HIS 0.9050
63 MLY 0.9048
64 SB7 0.9046
65 LPB 0.9044
66 GLU 0.9043
67 ODI 0.9041
68 DZA 0.9040
69 IP8 0.9040
70 CCU 0.9039
71 DKA 0.9038
72 XOG 0.9037
73 7XA 0.9037
74 M3L 0.9037
75 HCI 0.9034
76 SHV 0.9031
77 6HN 0.9030
78 CXP 0.9029
79 GLY GLY GLY 0.9026
80 FXY 0.9024
81 OGA 0.9021
82 ACA 0.9020
83 DPN 0.9018
84 8AC 0.9017
85 ILO 0.9016
86 N9J 0.9009
87 XI7 0.9005
88 S2P 0.9002
89 OJD 0.9002
90 KMH 0.9001
91 DIA 0.9000
92 AE3 0.8996
93 PBN 0.8996
94 ONH 0.8996
95 2IT 0.8994
96 GGL 0.8994
97 EGV 0.8994
98 4DI 0.8989
99 E8U 0.8989
100 TZM 0.8988
101 HGA 0.8988
102 Q9Z 0.8980
103 GLN 0.8978
104 7BC 0.8977
105 LUQ 0.8977
106 9ON 0.8975
107 DIR 0.8974
108 CCD 0.8970
109 DA3 0.8968
110 9YT 0.8968
111 MHN 0.8968
112 TZP 0.8967
113 M3P 0.8966
114 EXY 0.8965
115 WT2 0.8962
116 4JK 0.8962
117 PHE 0.8960
118 GPF 0.8959
119 QFJ 0.8958
120 NFA 0.8957
121 1N5 0.8952
122 NOT 0.8951
123 AHL 0.8950
124 DLY 0.8947
125 3OL 0.8940
126 5XA 0.8939
127 PRO GLY 0.8938
128 E4P 0.8932
129 NMH 0.8931
130 26P 0.8930
131 152 0.8926
132 AHC 0.8918
133 KPC 0.8916
134 5XB 0.8916
135 HFA 0.8915
136 KAP 0.8915
137 OCT 0.8914
138 MVH 0.8905
139 DXP 0.8903
140 SEP 0.8903
141 E79 0.8903
142 3PG 0.8901
143 3S5 0.8900
144 HJD 0.8897
145 HBU 0.8894
146 7MW 0.8892
147 SHI 0.8891
148 XIZ 0.8890
149 RTK 0.8889
150 MF3 0.8888
151 API 0.8885
152 HRG 0.8884
153 GGG 0.8883
154 1PS 0.8883
155 LYN 0.8882
156 5DL 0.8880
157 BHU 0.8880
158 Z70 0.8875
159 PPY 0.8875
160 HPN 0.8869
161 37Z 0.8866
162 3H2 0.8865
163 TCA 0.8862
164 KDG 0.8860
165 6J5 0.8860
166 GZ2 0.8856
167 9X6 0.8856
168 OEG 0.8852
169 9GB 0.8851
170 DGL 0.8850
171 2NP 0.8850
172 GPJ 0.8846
173 SME 0.8843
174 HPO 0.8840
175 CCE 0.8840
176 DHC 0.8839
177 P81 0.8835
178 R9M 0.8834
179 2HG 0.8833
180 NWH 0.8831
181 MHO 0.8830
182 7C3 0.8829
183 FK8 0.8828
184 PBA 0.8827
185 DGN 0.8825
186 YIP 0.8824
187 FIX 0.8823
188 KPV 0.8822
189 13P 0.8822
190 SLZ 0.8822
191 LVD 0.8821
192 MEQ 0.8818
193 2FT 0.8817
194 6JN 0.8813
195 5PV 0.8810
196 2JJ 0.8810
197 CS2 0.8809
198 TYR 0.8809
199 ABH 0.8806
200 CHH 0.8804
201 5KJ 0.8803
202 ACH 0.8801
203 DHI 0.8801
204 BHL 0.8801
205 PO6 0.8800
206 16D 0.8799
207 HMS 0.8798
208 EQW 0.8798
209 5LD 0.8793
210 F98 0.8792
211 AL0 0.8791
212 HPV 0.8790
213 3GZ 0.8789
214 4LR 0.8788
215 SSC 0.8787
216 DTY 0.8784
217 L06 0.8780
218 NM2 0.8776
219 11X 0.8773
220 1X4 0.8773
221 6C5 0.8769
222 4ZD 0.8768
223 RUJ 0.8768
224 U4G 0.8768
225 R5P 0.8767
226 EYV 0.8767
227 1HS 0.8765
228 3OM 0.8762
229 PG0 0.8762
230 IJ6 0.8760
231 B3M 0.8757
232 GLY GLY 0.8756
233 MSL 0.8755
234 LZ5 0.8755
235 GCO 0.8754
236 S8V 0.8752
237 6FG 0.8750
238 HNE 0.8749
239 VUR 0.8749
240 O45 0.8747
241 BHH 0.8746
242 DXG 0.8745
243 3KJ 0.8745
244 URO 0.8742
245 IVL 0.8739
246 PGH 0.8736
247 LXP 0.8735
248 A5P 0.8727
249 RED 0.8727
250 GP9 0.8721
251 DLT 0.8720
252 S0A 0.8717
253 CUW 0.8717
254 5OY 0.8711
255 GVM 0.8711
256 PC 0.8708
257 TIH 0.8707
258 FOC 0.8706
259 0A9 0.8704
260 LX1 0.8703
261 M6H 0.8703
262 6C4 0.8697
263 EOU 0.8689
264 ALY 0.8684
265 3HG 0.8682
266 BNF 0.8680
267 NF3 0.8678
268 129 0.8675
269 G3P 0.8675
270 G3H 0.8675
271 AZM 0.8671
272 HE4 0.8666
273 SSB 0.8663
274 492 0.8663
275 9J3 0.8662
276 GLR 0.8661
277 JFM 0.8659
278 FHV 0.8659
279 R2P 0.8652
280 NTU 0.8652
281 1BN 0.8650
282 1H1 0.8648
283 HPP 0.8644
284 5RP 0.8642
285 DAL DAL 0.8642
286 MES 0.8642
287 MAH 0.8638
288 BCH 0.8636
289 F90 0.8635
290 TB8 0.8635
291 HIC 0.8616
292 3QO 0.8616
293 S0W 0.8615
294 HXY 0.8613
295 3LR 0.8613
296 NSB 0.8610
297 Q06 0.8608
298 8GL 0.8608
299 B3U 0.8605
300 FUD 0.8604
301 0NX 0.8602
302 BL0 0.8598
303 DER 0.8598
304 RGP 0.8593
305 LGT 0.8590
306 4TP 0.8589
307 A51 0.8585
308 5SP 0.8579
309 ATX 0.8578
310 HL4 0.8572
311 AOS 0.8571
312 HSA 0.8566
313 RES 0.8557
314 GLO 0.8556
315 6MW 0.8555
316 PUE 0.8553
317 4YZ 0.8548
318 LFC 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KV8; 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: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KV8; 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: 2) in the query (biounit: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KV8; 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: 3) in the query (biounit: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KV8; 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: 4) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3KV8; 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: 5) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3KV8; 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: 6) in the query (biounit: 3kv8.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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