Receptor
PDB id Resolution Class Description Source Keywords
4w9n 1.84 Å EC: 2.3.1.39 ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN FROM HUMAN FATTY SYNTHASE COMPLEXED WITH TRICLOSAN HOMO SAPIENS FATTY ACID SYNTHASE FATTY ACID METABOLISM NADPH-DEPENDENTREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HUMAN FATTY ACID SYNTHASE ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN COMPLEX TRICLOSAN REVEALS ALLOSTERIC PROTEIN-PROTEIN INTERF INHIBITION. J.BIOL.CHEM. V. 289 33287 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA D:1903;
D:1902;
C:1902;
B:1904;
 Part of Protein;
Invalid;
Part of Protein;
Invalid;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
CL A:1902;
B:1902;
A:1903;
C:1903;
B:1903;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
TCL D:1904;
B:1905;
 Valid;
Valid;
 none;
none;
 ic50 = 54.7 uM
289.542 C12 H7 Cl3 O2 c1cc(...
IMD A:1901;
D:1901;
B:1901;
C:1901;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W9N 1.84 Å EC: 2.3.1.39 ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN FROM HUMAN FATTY SYNTHASE COMPLEXED WITH TRICLOSAN HOMO SAPIENS FATTY ACID SYNTHASE FATTY ACID METABOLISM NADPH-DEPENDENTREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HUMAN FATTY ACID SYNTHASE ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN COMPLEX TRICLOSAN REVEALS ALLOSTERIC PROTEIN-PROTEIN INTERF INHIBITION. J.BIOL.CHEM. V. 289 33287 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
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 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
50% 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 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT1 0.652174 0.916667
4 FT2 0.652174 0.88
5 JPM 0.555556 0.88
6 FB4 0.555556 0.709677
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: TCL; Similar ligands found: 383
No: Ligand Similarity coefficient
1 TCC 0.9824
2 8OB 0.9799
3 8OE 0.9787
4 YUG 0.9734
5 C6Z 0.9697
6 27M 0.9679
7 MJ5 0.9548
8 FPL 0.9523
9 1SF 0.9517
10 4EU 0.9492
11 JA3 0.9459
12 69K 0.9447
13 VIB 0.9385
14 CUT 0.9376
15 E9P 0.9362
16 S0F 0.9357
17 WCU 0.9342
18 A7Q 0.9325
19 XIF XYP 0.9314
20 A6H 0.9312
21 XYP XYP 0.9309
22 JFS 0.9304
23 XYP XIF 0.9298
24 JPB 0.9281
25 9W7 0.9275
26 A8K 0.9269
27 N2Y 0.9261
28 HX8 0.9253
29 DBE 0.9252
30 LTT 0.9252
31 LOX XYP 0.9243
32 M01 0.9226
33 SOJ 0.9214
34 CUH 0.9212
35 AWE 0.9212
36 HVE 0.9196
37 TI7 0.9192
38 XYP XDN 0.9189
39 ERZ 0.9184
40 H48 0.9180
41 AYS 0.9177
42 EQW 0.9177
43 AUV 0.9177
44 A18 0.9174
45 EXG 0.9167
46 TGW 0.9164
47 P2L 0.9162
48 F4U 0.9155
49 CUQ 0.9150
50 QTV 0.9148
51 XYS XYS 0.9143
52 7VF 0.9139
53 BXZ 0.9136
54 LVP 0.9135
55 3W1 0.9135
56 3IP 0.9134
57 848 0.9127
58 4FP 0.9125
59 XDN XYP 0.9122
60 TPM 0.9121
61 A7K 0.9120
62 5R8 0.9119
63 XDL XYP 0.9117
64 XIL 0.9117
65 URI 0.9114
66 2J5 0.9100
67 S46 0.9096
68 7QV 0.9095
69 EF2 0.9088
70 22F 0.9087
71 78U 0.9085
72 7R4 0.9085
73 TRP 0.9085
74 IWH 0.9075
75 2OH 0.9073
76 3TC 0.9064
77 X29 0.9062
78 XYP XYS 0.9061
79 SLY 0.9055
80 7ZL 0.9055
81 4MP 0.9055
82 W1G 0.9051
83 9W5 0.9049
84 KUP 0.9049
85 FCW 0.9048
86 JOB 0.9047
87 CHV 0.9046
88 FMC 0.9046
89 PV4 0.9043
90 DCZ 0.9037
91 WL3 0.9036
92 7R7 0.9030
93 16Z 0.9030
94 YIE 0.9029
95 XYS AZI XYS 0.9028
96 LL2 0.9023
97 ZMG 0.9022
98 B5A 0.9021
99 4WF 0.9021
100 MEX 0.9019
101 ID8 0.9018
102 0OY 0.9017
103 TH4 0.9017
104 AX8 0.9010
105 1FL 0.9008
106 S1D 0.9005
107 BGK 0.9000
108 4BF 0.8999
109 BP3 0.8999
110 DFL 0.8998
111 TCT 0.8997
112 54F 0.8996
113 LVY 0.8996
114 9PL 0.8992
115 FHI 0.8991
116 0OO 0.8984
117 6SY 0.8983
118 CTN 0.8983
119 CC5 0.8982
120 3QO 0.8982
121 9JH 0.8982
122 FMQ 0.8978
123 ELH 0.8977
124 GNW 0.8977
125 JO5 0.8976
126 0QV 0.8975
127 AKD 0.8973
128 9VQ 0.8971
129 PIR 0.8970
130 6J3 0.8969
131 TYR 0.8965
132 OJD 0.8965
133 DUR 0.8964
134 XYS XYP 0.8963
135 JD7 0.8963
136 DTY 0.8962
137 Q9P 0.8962
138 PF1 0.8962
139 ADN 0.8962
140 6DE 0.8959
141 22L 0.8959
142 G8V 0.8959
143 CC7 0.8957
144 A4V 0.8956
145 8UY 0.8956
146 1KN 0.8954
147 TOH 0.8952
148 YOF 0.8948
149 THM 0.8944
150 WVV 0.8943
151 PYU 0.8941
152 GJG 0.8937
153 M2E 0.8937
154 SV4 0.8931
155 IM4 0.8931
156 HXY 0.8930
157 3IL 0.8930
158 KYN 0.8928
159 X6P 0.8927
160 JMQ 0.8915
161 HWD 0.8915
162 38B 0.8913
163 DAH 0.8912
164 CBE 0.8912
165 R9G 0.8911
166 PFT 0.8910
167 1A5 0.8910
168 C4F 0.8907
169 2UB 0.8907
170 JF5 0.8903
171 ARJ 0.8901
172 LJ4 0.8897
173 H7S 0.8897
174 A4T 0.8897
175 H35 0.8896
176 JSX 0.8894
177 CW6 0.8893
178 9AG 0.8892
179 QTS 0.8891
180 FMB 0.8887
181 C82 0.8887
182 DFV 0.8885
183 TQL 0.8885
184 MBY 0.8882
185 NAL 0.8882
186 5MD 0.8879
187 RK4 0.8878
188 5R9 0.8878
189 S0G 0.8877
190 VJP 0.8876
191 11X 0.8876
192 EMU 0.8875
193 PW1 0.8874
194 DS8 0.8873
195 JMS 0.8872
196 5DE 0.8868
197 BPY 0.8868
198 EAJ 0.8867
199 JPQ 0.8866
200 A4N 0.8862
201 HBI 0.8862
202 F0C 0.8861
203 42M 0.8860
204 ENO 0.8859
205 CMU 0.8857
206 50Q 0.8856
207 0OK 0.8856
208 FNA 0.8855
209 ITW 0.8854
210 HO6 0.8854
211 M02 0.8854
212 VBC 0.8852
213 Y70 0.8852
214 2JX 0.8852
215 5JT 0.8852
216 A4Q 0.8850
217 PQT 0.8849
218 5E4 0.8848
219 TYP 0.8848
220 3VW 0.8847
221 LR2 0.8843
222 0OL 0.8842
223 1OH 0.8842
224 92O 0.8841
225 K80 0.8841
226 AVA 0.8840
227 MW5 0.8838
228 LTN 0.8835
229 9VZ 0.8830
230 0QW 0.8827
231 1U7 0.8826
232 BIE 0.8825
233 IAG 0.8825
234 9JT 0.8823
235 XYP XIM 0.8821
236 BDJ 0.8819
237 5AD 0.8818
238 4K2 0.8815
239 PV1 0.8813
240 HNK 0.8812
241 YIP 0.8812
242 CTE 0.8809
243 TBN 0.8809
244 AX4 0.8800
245 3WJ 0.8798
246 DTR 0.8797
247 DBS 0.8797
248 IQQ 0.8793
249 MMS 0.8791
250 ZKW 0.8789
251 FM2 0.8789
252 HA6 0.8786
253 J84 0.8784
254 YX1 0.8784
255 STZ 0.8784
256 U4J 0.8781
257 12R 0.8781
258 5UD 0.8777
259 5NR 0.8776
260 BZQ 0.8775
261 I5A 0.8774
262 B4O 0.8774
263 C93 0.8773
264 9ME 0.8771
265 3AD 0.8769
266 GJB 0.8767
267 AFX 0.8765
268 6C5 0.8765
269 RPN 0.8765
270 H5E 0.8759
271 2GA 0.8759
272 HHV 0.8759
273 BZM 0.8758
274 EXR 0.8755
275 XEV 0.8755
276 GVQ 0.8752
277 AOJ 0.8752
278 JFZ 0.8749
279 J27 0.8749
280 6J9 0.8745
281 L5D 0.8745
282 CQW 0.8744
283 6HX 0.8744
284 RE4 0.8742
285 Q8D 0.8740
286 Q4G 0.8737
287 DNB 0.8735
288 NOS 0.8734
289 7QS 0.8732
290 4L2 0.8729
291 MTA 0.8728
292 KHP 0.8728
293 5F1 0.8726
294 UMP 0.8725
295 HLP 0.8721
296 2TU 0.8721
297 6WS 0.8721
298 IMV 0.8719
299 MZR 0.8718
300 QTJ 0.8718
301 3D1 0.8717
302 8P3 0.8716
303 RVE 0.8715
304 7Q1 0.8714
305 CMP 0.8710
306 2B4 0.8709
307 MDR 0.8708
308 CLU 0.8707
309 BP6 0.8706
310 A9K 0.8701
311 6EL 0.8698
312 7G1 0.8695
313 QRP 0.8693
314 FM1 0.8692
315 QTD 0.8691
316 LLT 0.8690
317 Q8G 0.8688
318 Q2S 0.8686
319 EAT 0.8685
320 5AE 0.8685
321 DCM 0.8685
322 0K7 0.8683
323 IWD 0.8680
324 96Z 0.8679
325 AUT 0.8676
326 54E 0.8674
327 PZ8 0.8673
328 M5E 0.8673
329 R7T 0.8672
330 I0D 0.8671
331 LUR 0.8669
332 CFA 0.8669
333 N1Y 0.8666
334 H4B 0.8665
335 1YO 0.8665
336 C2M 0.8665
337 C0W 0.8664
338 CJB 0.8663
339 XI7 0.8663
340 977 0.8662
341 42R 0.8661
342 4RV 0.8661
343 5S9 0.8659
344 PPY 0.8659
345 DKX 0.8658
346 A7M 0.8654
347 AZZ 0.8650
348 5YA 0.8650
349 TZM 0.8649
350 BWD 0.8648
351 FWD 0.8648
352 M6H 0.8646
353 AMR 0.8646
354 XYA 0.8644
355 0D1 0.8641
356 TL5 0.8640
357 XYP AHR 0.8635
358 5I5 0.8634
359 MTP 0.8634
360 GF7 0.8631
361 EV2 0.8629
362 KF5 0.8624
363 9FH 0.8618
364 1BN 0.8616
365 C5Q 0.8615
366 TOP 0.8613
367 4E5 0.8612
368 H3W 0.8608
369 PHE 0.8606
370 CWD 0.8601
371 N1E 0.8594
372 F16 0.8591
373 23N 0.8590
374 5FD 0.8587
375 HNL 0.8568
376 GPK 0.8567
377 FUC GAL 0.8562
378 Z15 0.8549
379 TVZ 0.8543
380 BZS 0.8542
381 HNM 0.8542
382 6MD 0.8528
383 5YC 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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