Receptor
PDB id Resolution Class Description Source Keywords
2VBA 1.36 Å EC: 2.3.1.41 BETA-KETOACYL-ACP SYNTHASE I (KAS) FROM E. COLI WITH BOUND A THIAZOLE INHIBITOR ESCHERICHIA COLI CYTOPLASM ANTIBIOTIC TRANSFERASE AMINO-THIAZOLE ACYLTRANLIPID SYNTHESIS FATTY ACID SYNTHESIS FATTY ACID BIOSYNTHE
Ref.: STRUCTURE-ASSISTED DISCOVERY OF AN AMINOTHIAZOLE DE AS A LEAD MOLECULE FOR INHIBITION OF BACTERIAL FATT SYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 63 1208 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P4T A:1405;
 Valid;
 none;
 Kd = 25 uM
232.301 C12 H12 N2 O S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VBA 1.36 Å EC: 2.3.1.41 BETA-KETOACYL-ACP SYNTHASE I (KAS) FROM E. COLI WITH BOUND A THIAZOLE INHIBITOR ESCHERICHIA COLI CYTOPLASM ANTIBIOTIC TRANSFERASE AMINO-THIAZOLE ACYLTRANLIPID SYNTHESIS FATTY ACID SYNTHESIS FATTY ACID BIOSYNTHE
Ref.: STRUCTURE-ASSISTED DISCOVERY OF AN AMINOTHIAZOLE DE AS A LEAD MOLECULE FOR INHIBITION OF BACTERIAL FATT SYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 63 1208 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
2 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
3 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
4 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
5 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
2 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
3 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
4 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
5 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5W2P - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
2 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
3 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
4 6P9K - O6G C14 H17 N3 O2 S CCCCS(=O)(....
5 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
6 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
7 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
8 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6X Ki = 175.4 uM TLM C11 H14 O2 S CC1=C([C@@....
10 6P9M - O6J C15 H19 N3 O2 S CCCCCS(=O)....
11 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
12 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
13 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
14 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
15 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
16 6P9L - JFX C12 H16 F N3 O2 S Cc1c2cc(cc....
17 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
18 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
19 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
20 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
21 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
22 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
23 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
24 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
25 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
26 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
27 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
28 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P4T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P4T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: P4T; Similar ligands found: 426
No: Ligand Similarity coefficient
1 FYR 0.9570
2 6P3 0.9516
3 2J1 0.9419
4 5VU 0.9408
5 531 0.9346
6 C4E 0.9342
7 L2K 0.9333
8 KLS 0.9332
9 9JT 0.9329
10 4FC 0.9299
11 WA1 0.9292
12 397 0.9289
13 G2V 0.9273
14 LR8 0.9256
15 AP6 0.9254
16 TID 0.9245
17 PQM 0.9243
18 BX4 0.9242
19 OLU 0.9238
20 NDD 0.9228
21 2D2 0.9216
22 ZTW 0.9211
23 MR4 0.9207
24 4ZF 0.9207
25 7EH 0.9201
26 AOY 0.9199
27 PQS 0.9196
28 1V8 0.9195
29 H35 0.9190
30 2PV 0.9189
31 0NJ 0.9184
32 S0D 0.9184
33 WCU 0.9174
34 RE4 0.9173
35 MR5 0.9173
36 5S9 0.9160
37 20D 0.9151
38 124 0.9146
39 6BK 0.9143
40 BMZ 0.9141
41 1XS 0.9137
42 BSU 0.9131
43 3F4 0.9126
44 JCZ 0.9124
45 2PK 0.9121
46 K0G 0.9120
47 A6W 0.9120
48 RGK 0.9119
49 0DF 0.9116
50 MUK 0.9113
51 4FE 0.9112
52 SZ5 0.9110
53 2QU 0.9109
54 6SD 0.9108
55 697 0.9106
56 ZRK 0.9106
57 0K7 0.9104
58 PIQ 0.9101
59 1V1 0.9099
60 LR2 0.9099
61 0SY 0.9098
62 5H6 0.9094
63 D64 0.9094
64 6H2 0.9094
65 8V8 0.9094
66 4UM 0.9093
67 120 0.9093
68 JMG 0.9091
69 QIV 0.9087
70 4AF 0.9087
71 KLE 0.9084
72 5ER 0.9084
73 1DR 0.9082
74 ZMG 0.9080
75 C0V 0.9078
76 72D 0.9076
77 28A 0.9075
78 121 0.9074
79 NKI 0.9074
80 CBE 0.9071
81 GJG 0.9071
82 A73 0.9071
83 E6Q 0.9070
84 FHV 0.9070
85 6DQ 0.9066
86 9CE 0.9059
87 NFZ 0.9056
88 VC3 0.9055
89 1ZC 0.9055
90 7L4 0.9054
91 25F 0.9053
92 F18 0.9052
93 CR4 0.9051
94 5TU 0.9051
95 TVC 0.9050
96 AVX 0.9049
97 RSV 0.9047
98 0UL 0.9045
99 5B2 0.9044
100 ZRL 0.9044
101 4CN 0.9043
102 3D8 0.9043
103 3VS 0.9035
104 E3X 0.9030
105 ZSP 0.9030
106 UL1 0.9021
107 1EB 0.9020
108 FBC 0.9018
109 245 0.9017
110 3IP 0.9017
111 LUM 0.9016
112 FY8 0.9013
113 5TT 0.9013
114 EQW 0.9011
115 5TO 0.9009
116 122 0.9008
117 UAY 0.9008
118 ZAR 0.9006
119 3VQ 0.9006
120 92O 0.9006
121 A63 0.9005
122 Y3L 0.9002
123 H4B 0.9002
124 AJG 0.9001
125 833 0.9000
126 WLH 0.9000
127 H75 0.8999
128 KWB 0.8998
129 1HP 0.8998
130 38E 0.8996
131 47V 0.8995
132 U13 0.8994
133 JAH 0.8994
134 LZ5 0.8992
135 DFL 0.8991
136 IDZ 0.8987
137 613 0.8987
138 XCG 0.8985
139 CHQ 0.8984
140 5OR 0.8982
141 4AU 0.8979
142 S98 0.8976
143 F40 0.8973
144 AJ1 0.8972
145 1A5 0.8969
146 5C1 0.8969
147 LIG 0.8968
148 CMG 0.8968
149 68B 0.8967
150 4HB 0.8966
151 MR6 0.8964
152 0OK 0.8963
153 GEN 0.8963
154 EES 0.8960
155 2QV 0.8960
156 QME 0.8958
157 U14 0.8954
158 801 0.8954
159 7ZO 0.8952
160 4FF 0.8951
161 IIH 0.8950
162 WG8 0.8945
163 P4L 0.8943
164 39R 0.8939
165 2WU 0.8938
166 A9B 0.8937
167 041 0.8935
168 1FE 0.8935
169 11X 0.8935
170 TPM 0.8930
171 Q92 0.8928
172 Z3R 0.8927
173 A51 0.8927
174 5NN 0.8926
175 3CX 0.8925
176 YE6 0.8919
177 1V4 0.8918
178 SWX 0.8917
179 VFJ 0.8917
180 3GX 0.8915
181 BVS 0.8914
182 135 0.8913
183 MJW 0.8911
184 OA1 0.8911
185 2Q0 0.8910
186 DX2 0.8908
187 08C 0.8908
188 XYP XYP 0.8906
189 1V3 0.8906
190 LJ1 0.8906
191 ODK 0.8900
192 TMG 0.8900
193 UN3 0.8897
194 5E5 0.8896
195 NAL 0.8896
196 M83 0.8890
197 A5Q 0.8887
198 FZM 0.8887
199 LI4 0.8886
200 X48 0.8884
201 LJ2 0.8883
202 C1E 0.8883
203 D26 0.8881
204 DHC 0.8880
205 HRD 0.8875
206 7FZ 0.8874
207 4RG 0.8872
208 JF8 0.8869
209 91F 0.8869
210 8CC 0.8867
211 LJ5 0.8867
212 4GU 0.8865
213 SQM 0.8865
214 0XR 0.8861
215 S0A 0.8860
216 BIO 0.8857
217 LI7 0.8857
218 GJB 0.8856
219 97K 0.8854
220 EMU 0.8854
221 6C8 0.8852
222 NY4 0.8852
223 FC2 0.8852
224 0ON 0.8851
225 7G0 0.8851
226 FER 0.8849
227 E9L 0.8848
228 HNT 0.8848
229 4G2 0.8847
230 CDJ 0.8847
231 QBP 0.8845
232 ERZ 0.8844
233 BGU 0.8843
234 TYP 0.8842
235 OA4 0.8841
236 Q2S 0.8841
237 M4N 0.8840
238 RK4 0.8839
239 BZM 0.8839
240 1Q1 0.8838
241 W8L 0.8835
242 8M5 0.8833
243 57D 0.8832
244 LC1 0.8828
245 D25 0.8827
246 XYS XYS 0.8826
247 2P3 0.8824
248 PRL 0.8823
249 S60 0.8822
250 HPZ 0.8820
251 H2W 0.8819
252 HPK 0.8818
253 4BX 0.8817
254 PTB 0.8817
255 BP7 0.8816
256 QC1 0.8816
257 C0H 0.8815
258 BC5 0.8813
259 A5H 0.8811
260 JCQ 0.8811
261 27F 0.8811
262 23M 0.8811
263 90G 0.8808
264 0X2 0.8808
265 1Q4 0.8807
266 BU7 0.8807
267 MKN 0.8804
268 4YE 0.8803
269 DE7 0.8802
270 3D3 0.8800
271 F63 0.8798
272 0MB 0.8798
273 AX5 0.8797
274 7N8 0.8796
275 2JX 0.8796
276 IS2 0.8794
277 78Y 0.8793
278 M3W 0.8793
279 1UZ 0.8790
280 C82 0.8790
281 STL 0.8788
282 X2M 0.8788
283 NE2 0.8785
284 1Q2 0.8785
285 J1K 0.8785
286 LFN 0.8783
287 2L1 0.8780
288 7PJ 0.8780
289 LO1 0.8779
290 6FB 0.8778
291 MHB 0.8778
292 28B 0.8778
293 II4 0.8777
294 EZL 0.8776
295 WDW 0.8774
296 3WL 0.8772
297 G14 0.8772
298 JVD 0.8771
299 7G2 0.8771
300 7FU 0.8770
301 5SJ 0.8770
302 HBI 0.8766
303 VT3 0.8766
304 7EL 0.8762
305 C53 0.8758
306 GB5 0.8756
307 ZZA 0.8754
308 DDC 0.8754
309 5M2 0.8753
310 FMH 0.8752
311 GB4 0.8751
312 BIH 0.8747
313 IDD 0.8746
314 RKV 0.8746
315 JF5 0.8746
316 27K 0.8743
317 YZ9 0.8743
318 6QT 0.8743
319 1R5 0.8742
320 4Z1 0.8740
321 JA5 0.8737
322 H2B 0.8737
323 FCW 0.8737
324 3K1 0.8736
325 GJK 0.8732
326 A26 0.8729
327 5R9 0.8728
328 AZB 0.8728
329 C0E 0.8728
330 MMJ 0.8723
331 BHS 0.8722
332 D9Z 0.8719
333 A6Z 0.8718
334 M78 0.8717
335 AUY 0.8715
336 GVY 0.8712
337 FCD 0.8711
338 BXS 0.8710
339 1AJ 0.8709
340 NAR 0.8708
341 9NB 0.8706
342 LJ3 0.8706
343 E9S 0.8702
344 4AB 0.8702
345 0RY 0.8701
346 IMK 0.8701
347 ITE 0.8700
348 5ZM 0.8700
349 U55 0.8698
350 2FX 0.8697
351 PQV 0.8696
352 1UT 0.8695
353 FF2 0.8691
354 ESJ 0.8691
355 7MW 0.8687
356 1V0 0.8686
357 RCV 0.8684
358 2QC 0.8682
359 HHB 0.8681
360 XDL XYP 0.8680
361 4L2 0.8677
362 WA2 0.8675
363 O9T 0.8675
364 LU2 0.8675
365 22T 0.8674
366 3KJ 0.8672
367 6MW 0.8671
368 HRM 0.8670
369 NU3 0.8669
370 XIF XYP 0.8669
371 XYP XIF 0.8668
372 HC4 0.8667
373 DXK 0.8666
374 0OM 0.8661
375 N5B 0.8660
376 DFV 0.8660
377 802 0.8656
378 EAT 0.8656
379 IJ6 0.8654
380 88X 0.8653
381 JGB 0.8653
382 BVB 0.8652
383 AGI 0.8652
384 EDG AHR 0.8651
385 X6W 0.8646
386 MUX 0.8646
387 AMR 0.8645
388 HH6 0.8643
389 PCQ 0.8642
390 STV 0.8642
391 83D 0.8641
392 BBP 0.8640
393 O9Z 0.8640
394 NW1 0.8639
395 272 0.8635
396 IEE 0.8633
397 VUP 0.8630
398 HDI 0.8624
399 6L6 0.8621
400 363 0.8617
401 FQX 0.8617
402 IW4 0.8613
403 PIT 0.8608
404 M28 0.8607
405 NIF 0.8607
406 LZ7 0.8606
407 3XH 0.8602
408 1OT 0.8600
409 PLP 0.8599
410 NPS 0.8595
411 LZ4 0.8592
412 IW5 0.8590
413 4P9 0.8585
414 205 0.8581
415 CG 0.8578
416 NK5 0.8573
417 DA2 0.8573
418 72G 0.8573
419 NRG 0.8569
420 IW3 0.8564
421 1HR 0.8553
422 GO2 0.8544
423 SYD 0.8543
424 ZHA 0.8524
425 6ZE 0.8511
426 WF4 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VBA; Ligand: P4T; 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: 2vba.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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