Receptor
PDB id Resolution Class Description Source Keywords
5FM0 2.44 Å EC: 6.2.1.14 CRYSTAL STRUCTURE OF THE 6-CARBOXYHEXANOATE-COA LIGASE (BIOW BACILLUS SUBTILIS (PTCL4 DERIVATIVE) BACILLUS SUBTILIS LIGASE
Ref.: USING THE PIMELOYL-COA SYNTHETASE ADENYLATION FOLD SYNTHESIZE FATTY ACID THIOESTERS. NAT. CHEM. BIOL. V. 13 660 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PT B:1261;
A:1262;
A:1261;
B:1259;
B:1260;
A:1260;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
195.078 Pt [Pt+2...
WAQ B:1257;
A:1256;
 Valid;
Valid;
 none;
none;
 submit data
489.374 C17 H24 N5 O10 P c1nc(...
MG A:1259;
A:1258;
 Part of Protein;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PPV B:1258;
A:1257;
 Invalid;
Invalid;
 none;
none;
 submit data
177.975 H4 O7 P2 OP(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FM0 2.44 Å EC: 6.2.1.14 CRYSTAL STRUCTURE OF THE 6-CARBOXYHEXANOATE-COA LIGASE (BIOW BACILLUS SUBTILIS (PTCL4 DERIVATIVE) BACILLUS SUBTILIS LIGASE
Ref.: USING THE PIMELOYL-COA SYNTHETASE ADENYLATION FOLD SYNTHESIZE FATTY ACID THIOESTERS. NAT. CHEM. BIOL. V. 13 660 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FLG - PML C7 H12 O4 C(CCC(=O)O....
2 5FM0 - WAQ C17 H24 N5 O10 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FLG - PML C7 H12 O4 C(CCC(=O)O....
2 5FM0 - WAQ C17 H24 N5 O10 P c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TVA Kd = 14 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5FLG - PML C7 H12 O4 C(CCC(=O)O....
3 5FM0 - WAQ C17 H24 N5 O10 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: WAQ; Similar ligands found: 371
No: Ligand ECFP6 Tc MDL keys Tc
1 WAQ 1 1
2 1ZZ 0.853933 0.925
3 KG4 0.724138 0.909091
4 LAQ 0.722772 0.925
5 CA0 0.712644 0.909091
6 8LQ 0.691489 0.922078
7 AMO 0.677083 0.922078
8 MYR AMP 0.676768 0.901235
9 A2D 0.674419 0.883117
10 QA7 0.673684 0.886076
11 SRP 0.670213 0.922078
12 DLL 0.670103 0.921053
13 5AL 0.666667 0.921053
14 OOB 0.666667 0.921053
15 8LE 0.666667 0.886076
16 BA3 0.659091 0.883117
17 00A 0.653061 0.875
18 8LH 0.652632 0.897436
19 BT5 0.651786 0.914634
20 B4P 0.651685 0.883117
21 AP5 0.651685 0.883117
22 ADP 0.651685 0.883117
23 V2G 0.648936 0.911392
24 AN2 0.644444 0.871795
25 AT4 0.644444 0.85
26 4AD 0.642857 0.910256
27 PRX 0.641304 0.884615
28 LAD 0.64 0.948718
29 AMP 0.639535 0.881579
30 A 0.639535 0.881579
31 OMR 0.638889 0.91358
32 M33 0.637363 0.871795
33 ADX 0.637363 0.8
34 TXA 0.633663 0.897436
35 ME8 0.633663 0.878049
36 8QN 0.632653 0.921053
37 ACP 0.630435 0.884615
38 HEJ 0.630435 0.883117
39 ATP 0.630435 0.883117
40 50T 0.630435 0.848101
41 3UK 0.63 0.909091
42 PAJ 0.626263 0.853659
43 B5V 0.623762 0.897436
44 PR8 0.623762 0.961538
45 APR 0.623656 0.907895
46 AR6 0.623656 0.907895
47 5FA 0.623656 0.883117
48 AQP 0.623656 0.883117
49 ABM 0.617977 0.858974
50 45A 0.617977 0.858974
51 NB8 0.617647 0.8875
52 AD9 0.617021 0.860759
53 AGS 0.617021 0.839506
54 5SV 0.616162 0.8875
55 B5Y 0.615385 0.886076
56 FA5 0.615385 0.922078
57 AMP MG 0.613636 0.868421
58 SON 0.608696 0.947368
59 IOT 0.607143 0.914634
60 9SN 0.605769 0.864198
61 A12 0.604396 0.897436
62 AP2 0.604396 0.897436
63 ACQ 0.604167 0.884615
64 ANP 0.604167 0.860759
65 GAP 0.604167 0.884615
66 AHX 0.60396 0.864198
67 PTJ 0.601942 0.864198
68 B5M 0.6 0.886076
69 OAD 0.598039 0.909091
70 SRA 0.595506 0.8375
71 XAH 0.59434 0.901235
72 ATF 0.591837 0.85
73 ADP BEF 0.591398 0.881579
74 ADP MG 0.591398 0.881579
75 YLP 0.590909 0.925926
76 YLB 0.589286 0.925926
77 4UV 0.588785 0.886076
78 6YZ 0.585859 0.884615
79 AU1 0.585106 0.860759
80 OZV 0.584158 0.883117
81 TYM 0.580357 0.922078
82 HQG 0.58 0.896104
83 A3R 0.578431 0.898734
84 A1R 0.578431 0.898734
85 4UU 0.577982 0.886076
86 LPA AMP 0.576577 0.901235
87 A22 0.574257 0.871795
88 APC 0.572917 0.897436
89 T99 0.571429 0.85
90 TAT 0.571429 0.85
91 3OD 0.571429 0.909091
92 FYA 0.571429 0.896104
93 DND 0.571429 0.897436
94 25A 0.568627 0.883117
95 9X8 0.567308 0.8625
96 APC MG 0.56701 0.883117
97 ADV 0.56701 0.922078
98 RBY 0.56701 0.922078
99 ADQ 0.563107 0.884615
100 YLC 0.561404 0.925
101 DAL AMP 0.558824 0.896104
102 DQV 0.558559 0.896104
103 JNT 0.557692 0.909091
104 4UW 0.557522 0.853659
105 BIS 0.556604 0.875
106 AYB 0.555556 0.914634
107 9ZD 0.553398 0.875
108 9ZA 0.553398 0.875
109 ATP MG 0.55102 0.881579
110 ADP PO3 0.55102 0.881579
111 7MD 0.54955 0.925
112 YLA 0.547009 0.925926
113 BEF ADP 0.545455 0.858974
114 ANP MG 0.544554 0.871795
115 NAI 0.54386 0.851852
116 G3A 0.540541 0.841463
117 F2R 0.537815 0.879518
118 25L 0.537037 0.871795
119 G5P 0.535714 0.841463
120 48N 0.535088 0.8875
121 L3W 0.534483 0.873418
122 NAD 0.533333 0.896104
123 LMS 0.532609 0.77907
124 TAD 0.530973 0.876543
125 GTA 0.530973 0.811765
126 TXD 0.530435 0.875
127 NAX 0.530435 0.865854
128 CNA 0.529412 0.873418
129 ALF ADP 0.529412 0.817073
130 VO4 ADP 0.529412 0.860759
131 MAP 0.528846 0.839506
132 KMQ 0.527273 0.873418
133 TXE 0.525862 0.875
134 YLY 0.524194 0.914634
135 ARG AMP 0.522124 0.86747
136 7MC 0.521368 0.902439
137 AOC 0.521277 0.769231
138 GSU 0.518519 0.816092
139 6V0 0.517241 0.841463
140 NAQ 0.515873 0.841463
141 5AS 0.515464 0.755556
142 80F 0.512195 0.835294
143 A3D 0.512195 0.884615
144 AFH 0.508772 0.853659
145 GA7 0.508772 0.85
146 NAD IBO 0.508475 0.883117
147 NAD TDB 0.508475 0.883117
148 BTX 0.508197 0.902439
149 COD 0.508197 0.870588
150 D4F 0.507937 0.833333
151 DSZ 0.504673 0.795455
152 AMP DBH 0.504425 0.8375
153 UP5 0.504274 0.8625
154 G5A 0.5 0.775281
155 5X8 0.5 0.782051
156 N0B 0.5 0.925926
157 M24 0.5 0.843373
158 RAB 0.5 0.766234
159 ADN 0.5 0.766234
160 XYA 0.5 0.766234
161 5CD 0.5 0.753247
162 H1Q 0.5 0.846154
163 T5A 0.495868 0.857143
164 139 0.495868 0.865854
165 AP0 0.495798 0.819277
166 UPA 0.495798 0.851852
167 4TC 0.495798 0.864198
168 ADP BMA 0.495413 0.860759
169 SSA 0.495238 0.775281
170 3DH 0.494624 0.725
171 DZD 0.491935 0.9
172 A4P 0.491667 0.775281
173 J4G 0.490909 0.935065
174 PAP 0.490196 0.87013
175 A3P 0.489796 0.881579
176 5N5 0.488636 0.74359
177 ATP A A A 0.486726 0.87013
178 ATP A 0.486726 0.87013
179 9K8 0.486486 0.712766
180 JB6 0.486486 0.898734
181 5CA 0.485981 0.775281
182 TSB 0.485981 0.772727
183 A5A 0.485714 0.781609
184 NAE 0.484375 0.8625
185 AMP NAD 0.483871 0.896104
186 A4D 0.483146 0.74359
187 YSA 0.482456 0.775281
188 LEU LMS 0.481818 0.747253
189 2A5 0.480392 0.884615
190 DTA 0.478261 0.759494
191 KAA 0.477477 0.808989
192 LSS 0.477064 0.758242
193 NSS 0.477064 0.775281
194 ZID 0.476923 0.884615
195 54H 0.476636 0.764045
196 VMS 0.476636 0.764045
197 52H 0.476636 0.755556
198 PPS 0.47619 0.77907
199 ATR 0.475728 0.857143
200 ITT 0.475248 0.833333
201 AHZ 0.474576 0.833333
202 3AM 0.473684 0.844156
203 NVA LMS 0.472727 0.769231
204 53H 0.472222 0.755556
205 8X1 0.472222 0.769231
206 ADJ 0.471545 0.86747
207 SAH 0.471154 0.807692
208 SFG 0.470588 0.815789
209 AR6 AR6 0.470085 0.883117
210 EAD 0.469697 0.821429
211 K15 0.468468 0.783133
212 7D5 0.468085 0.822785
213 EP4 0.467391 0.707317
214 NDE 0.466667 0.873418
215 P1H 0.466667 0.823529
216 7D3 0.464646 0.825
217 P5A 0.464286 0.820225
218 6RE 0.463918 0.73494
219 A2R 0.462963 0.896104
220 ALF ADP 3PG 0.46281 0.853659
221 AF3 ADP 3PG 0.46281 0.853659
222 649 0.46281 0.820225
223 M2T 0.462366 0.690476
224 AAT 0.462264 0.768293
225 SA8 0.461538 0.768293
226 8PZ 0.46087 0.775281
227 7D4 0.460784 0.825
228 A2P 0.46 0.868421
229 NDC 0.459854 0.935897
230 ARU 0.459459 0.767442
231 DSH 0.459184 0.7875
232 KOY 0.458333 0.820513
233 MTA 0.457447 0.725
234 SAI 0.457143 0.797468
235 J7C 0.454545 0.743902
236 4YB 0.453782 0.797753
237 V47 0.453704 0.802632
238 S7M 0.453704 0.75
239 WSA 0.45082 0.784091
240 NWW 0.450549 0.710526
241 0UM 0.45045 0.802469
242 GJV 0.45 0.746988
243 6MZ 0.45 0.846154
244 S4M 0.45 0.724138
245 NAJ PZO 0.449612 0.819277
246 7C5 0.449153 0.790123
247 0WD 0.448819 0.841463
248 EEM 0.448598 0.75
249 6AD 0.448598 0.809524
250 CMX 0.447761 0.882353
251 K2R 0.447368 0.896104
252 62X 0.446429 0.764706
253 2SA 0.444444 0.897436
254 B1U 0.444444 0.715789
255 NEC 0.444444 0.7
256 JSQ 0.443396 0.839506
257 HFD 0.443396 0.839506
258 O02 0.443396 0.864198
259 KXW 0.441667 0.8125
260 NJP 0.440945 0.8625
261 SMM 0.440367 0.744186
262 IMO 0.44 0.844156
263 A3N 0.44 0.716049
264 V3L 0.439252 0.907895
265 SAM 0.439252 0.75
266 FB0 0.438849 0.840909
267 ZAS 0.438776 0.719512
268 NO7 0.436364 0.82716
269 NAJ PYZ 0.43609 0.781609
270 K3K 0.435897 0.731707
271 OZP 0.434426 0.835443
272 A5D 0.433962 0.759494
273 9JJ 0.433333 0.811765
274 2AM 0.43299 0.833333
275 38V 0.432836 0.855422
276 MHZ 0.432692 0.755814
277 KYE 0.432203 0.795181
278 MAO 0.431373 0.776471
279 KB1 0.431034 0.759036
280 A3G 0.43 0.772152
281 NA7 0.429825 0.922078
282 SCD 0.428571 0.882353
283 6K6 0.428571 0.846154
284 K3E 0.428571 0.722892
285 QXP 0.428571 0.722222
286 CAJ 0.428571 0.862069
287 0T1 0.428571 0.860465
288 CUU 0.428571 0.883117
289 DAT 0.428571 0.871795
290 NAD BBN 0.427586 0.793103
291 5AD 0.426966 0.697368
292 3CP 0.426573 0.862069
293 SCO 0.426471 0.882353
294 NHD 0.426357 0.871795
295 4TA 0.426357 0.845238
296 3AT 0.425926 0.883117
297 6IA 0.425926 0.809524
298 DTP 0.425926 0.871795
299 NDP 0.425197 0.841463
300 8Q2 0.424 0.75
301 A3S 0.423077 0.782051
302 A7D 0.423077 0.794872
303 C2R 0.42268 0.846154
304 NAP 0.422222 0.884615
305 N5A 0.421569 0.734177
306 GRA 0.42069 0.862069
307 LQJ 0.420168 0.858974
308 OVE 0.42 0.802469
309 ODP 0.418605 0.831325
310 AV2 0.418182 0.8125
311 KH3 0.418033 0.77381
312 QXG 0.417391 0.714286
313 HYC 0.416667 0.807229
314 V1N 0.416667 0.907895
315 GEK 0.415929 0.8
316 AVV 0.415929 0.8875
317 N5O 0.415842 0.759494
318 NPW 0.414062 0.855422
319 R2V 0.413793 0.722222
320 SFD 0.413793 0.731959
321 DCA 0.413534 0.83908
322 Q34 0.412698 0.752941
323 NAD CJ3 0.412162 0.766667
324 CMC 0.411348 0.862069
325 NZQ 0.410853 0.853659
326 TXP 0.410853 0.864198
327 SXZ 0.410256 0.792683
328 7DD 0.409524 0.87013
329 AMX 0.408759 0.870588
330 Z5A 0.408759 0.795455
331 AMZ 0.408163 0.833333
332 HY8 0.408 0.814815
333 NVA 2AD 0.407407 0.756098
334 COA 0.407407 0.860465
335 GGZ 0.40708 0.755814
336 D3Y 0.40708 0.7625
337 KY2 0.40708 0.771084
338 KY5 0.40678 0.7875
339 SLU 0.406015 0.747253
340 NA0 0.405797 0.873418
341 CO8 0.405405 0.822222
342 A6D 0.405172 0.701149
343 MCD 0.404255 0.862069
344 NWQ 0.40404 0.692308
345 71V 0.403846 0.807229
346 6C6 0.40367 0.922078
347 VRT 0.40367 0.765432
348 S8M 0.403509 0.777778
349 ETB 0.402985 0.806818
350 FCX 0.402878 0.852273
351 FDA 0.402778 0.806818
352 MYA 0.402685 0.822222
353 UCC 0.402685 0.822222
354 MFK 0.402685 0.822222
355 FNK 0.402685 0.78022
356 DCC 0.402685 0.822222
357 5F9 0.402685 0.822222
358 ST9 0.402685 0.822222
359 D5M 0.401961 0.87013
360 DA 0.401961 0.87013
361 A3T 0.401869 0.769231
362 3NZ 0.401709 0.756098
363 F0P 0.401575 0.835443
364 NMX 0.401408 0.795699
365 HXC 0.401361 0.822222
366 SCA 0.4 0.862069
367 P5F 0.4 0.818182
368 KYB 0.4 0.771084
369 NX8 0.4 0.777778
370 HAX 0.4 0.840909
371 6FA 0.4 0.835294
Similar Ligands (3D)
Ligand no: 1; Ligand: WAQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FM0; Ligand: WAQ; 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: 5fm0.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FM0; Ligand: WAQ; 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: 5fm0.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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