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
Ligand no: 1; Ligand: WAQ; Similar ligands found: 349
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 SRP 0.670213 0.922078
11 DLL 0.670103 0.921053
12 OOB 0.666667 0.921053
13 5AL 0.666667 0.921053
14 8LE 0.666667 0.886076
15 BA3 0.659091 0.883117
16 00A 0.653061 0.875
17 8LH 0.652632 0.897436
18 BT5 0.651786 0.914634
19 AP5 0.651685 0.883117
20 B4P 0.651685 0.883117
21 ADP 0.651685 0.883117
22 AN2 0.644444 0.871795
23 AT4 0.644444 0.85
24 4AD 0.642857 0.910256
25 PRX 0.641304 0.884615
26 LAD 0.64 0.948718
27 A 0.639535 0.881579
28 AMP 0.639535 0.881579
29 OMR 0.638889 0.91358
30 M33 0.637363 0.871795
31 ADX 0.637363 0.8
32 ME8 0.633663 0.878049
33 TXA 0.633663 0.897436
34 8QN 0.632653 0.921053
35 YAP 0.631068 0.910256
36 HEJ 0.630435 0.883117
37 50T 0.630435 0.848101
38 ACP 0.630435 0.884615
39 ATP 0.630435 0.883117
40 3UK 0.63 0.909091
41 PAJ 0.626263 0.853659
42 B5V 0.623762 0.897436
43 PR8 0.623762 0.961538
44 AQP 0.623656 0.883117
45 APR 0.623656 0.907895
46 5FA 0.623656 0.883117
47 AR6 0.623656 0.907895
48 45A 0.617977 0.858974
49 ABM 0.617977 0.858974
50 NB8 0.617647 0.8875
51 AD9 0.617021 0.860759
52 AGS 0.617021 0.839506
53 SAP 0.617021 0.839506
54 5SV 0.616162 0.8875
55 B5Y 0.615385 0.886076
56 FA5 0.615385 0.922078
57 SON 0.608696 0.947368
58 IOT 0.607143 0.914634
59 9SN 0.605769 0.864198
60 A12 0.604396 0.897436
61 AP2 0.604396 0.897436
62 GAP 0.604167 0.884615
63 ACQ 0.604167 0.884615
64 ANP 0.604167 0.860759
65 AHX 0.60396 0.864198
66 PTJ 0.601942 0.864198
67 B5M 0.6 0.886076
68 OAD 0.598039 0.909091
69 SRA 0.595506 0.8375
70 XAH 0.59434 0.901235
71 ATF 0.591837 0.85
72 ADP MG 0.591398 0.881579
73 YLP 0.590909 0.925926
74 YLB 0.589286 0.925926
75 4UV 0.588785 0.886076
76 6YZ 0.585859 0.884615
77 AU1 0.585106 0.860759
78 OZV 0.584158 0.883117
79 TYM 0.580357 0.922078
80 HQG 0.58 0.896104
81 A1R 0.578431 0.898734
82 A3R 0.578431 0.898734
83 4UU 0.577982 0.886076
84 LPA AMP 0.576577 0.901235
85 A22 0.574257 0.871795
86 APC 0.572917 0.897436
87 T99 0.571429 0.85
88 NXX 0.571429 0.897436
89 FYA 0.571429 0.896104
90 DND 0.571429 0.897436
91 TAT 0.571429 0.85
92 3OD 0.571429 0.909091
93 25A 0.568627 0.883117
94 9X8 0.567308 0.8625
95 RBY 0.56701 0.922078
96 ADV 0.56701 0.922078
97 APC MG 0.56701 0.883117
98 ADQ 0.563107 0.884615
99 YLC 0.561404 0.925
100 DAL AMP 0.558824 0.896104
101 DQV 0.558559 0.896104
102 4UW 0.557522 0.853659
103 BIS 0.556604 0.875
104 AYB 0.555556 0.914634
105 9ZD 0.553398 0.875
106 9ZA 0.553398 0.875
107 ATP MG 0.55102 0.881579
108 ADP PO3 0.55102 0.881579
109 7MD 0.54955 0.925
110 YLA 0.547009 0.925926
111 TYR AMP 0.545455 0.886076
112 NAI 0.54386 0.851852
113 G3A 0.540541 0.841463
114 F2R 0.537815 0.879518
115 25L 0.537037 0.871795
116 G5P 0.535714 0.841463
117 48N 0.535088 0.8875
118 NAD 0.533333 0.896104
119 LMS 0.532609 0.77907
120 GTA 0.530973 0.811765
121 TAD 0.530973 0.876543
122 TXD 0.530435 0.875
123 NAX 0.530435 0.865854
124 CNA 0.529412 0.873418
125 ADP ALF 0.529412 0.817073
126 ALF ADP 0.529412 0.817073
127 MAP 0.528846 0.839506
128 TXE 0.525862 0.875
129 VO4 ADP 0.524272 0.871795
130 ADP VO4 0.524272 0.871795
131 YLY 0.524194 0.914634
132 ARG AMP 0.522124 0.86747
133 7MC 0.521368 0.902439
134 AOC 0.521277 0.769231
135 GSU 0.518519 0.816092
136 6V0 0.517241 0.841463
137 NAQ 0.515873 0.841463
138 5AS 0.515464 0.755556
139 A3D 0.512195 0.884615
140 80F 0.512195 0.835294
141 AFH 0.508772 0.853659
142 GA7 0.508772 0.85
143 COD 0.508197 0.870588
144 BTX 0.508197 0.902439
145 DSZ 0.504673 0.795455
146 A A 0.504587 0.858974
147 AMP DBH 0.504425 0.8375
148 UP5 0.504274 0.8625
149 G5A 0.5 0.775281
150 ADN 0.5 0.766234
151 M24 0.5 0.843373
152 5X8 0.5 0.782051
153 RAB 0.5 0.766234
154 XYA 0.5 0.766234
155 N0B 0.5 0.925926
156 H1Q 0.5 0.846154
157 5CD 0.5 0.753247
158 139 0.495868 0.865854
159 T5A 0.495868 0.857143
160 4TC 0.495798 0.864198
161 UPA 0.495798 0.851852
162 AP0 0.495798 0.819277
163 ADP BMA 0.495413 0.860759
164 SSA 0.495238 0.775281
165 3DH 0.494624 0.725
166 DZD 0.491935 0.9
167 A4P 0.491667 0.775281
168 J4G 0.490909 0.935065
169 PAP 0.490196 0.87013
170 A3P 0.489796 0.881579
171 5N5 0.488636 0.74359
172 ATP A 0.486726 0.87013
173 ATP A A A 0.486726 0.87013
174 9K8 0.486486 0.712766
175 JB6 0.486486 0.898734
176 TSB 0.485981 0.772727
177 5CA 0.485981 0.775281
178 A5A 0.485714 0.781609
179 NAE 0.484375 0.8625
180 AMP NAD 0.483871 0.896104
181 A4D 0.483146 0.74359
182 YSA 0.482456 0.775281
183 2A5 0.480392 0.884615
184 DTA 0.478261 0.759494
185 KAA 0.477477 0.808989
186 NSS 0.477064 0.775281
187 LSS 0.477064 0.758242
188 ZID 0.476923 0.884615
189 VMS 0.476636 0.764045
190 54H 0.476636 0.764045
191 52H 0.476636 0.755556
192 PPS 0.47619 0.77907
193 ATR 0.475728 0.857143
194 ITT 0.475248 0.833333
195 AHZ 0.474576 0.833333
196 3AM 0.473684 0.844156
197 NVA LMS 0.472727 0.769231
198 8X1 0.472222 0.769231
199 53H 0.472222 0.755556
200 ADJ 0.471545 0.86747
201 SAH 0.471154 0.807692
202 SFG 0.470588 0.815789
203 AR6 AR6 0.470085 0.883117
204 EAD 0.469697 0.821429
205 K15 0.468468 0.783133
206 LEU LMS 0.468468 0.75
207 7D5 0.468085 0.822785
208 EP4 0.467391 0.707317
209 NDE 0.466667 0.873418
210 P1H 0.466667 0.823529
211 7D3 0.464646 0.825
212 P5A 0.464286 0.820225
213 6RE 0.463918 0.73494
214 A2R 0.462963 0.896104
215 AF3 ADP 3PG 0.46281 0.853659
216 649 0.46281 0.820225
217 M2T 0.462366 0.690476
218 AAT 0.462264 0.768293
219 SA8 0.461538 0.768293
220 8PZ 0.46087 0.775281
221 7D4 0.460784 0.825
222 A2P 0.46 0.868421
223 NDC 0.459854 0.935897
224 ARU 0.459459 0.767442
225 DSH 0.459184 0.7875
226 KOY 0.458333 0.820513
227 MTA 0.457447 0.725
228 SAI 0.457143 0.797468
229 J7C 0.454545 0.743902
230 4YB 0.453782 0.797753
231 S7M 0.453704 0.75
232 WSA 0.45082 0.784091
233 0UM 0.45045 0.802469
234 6MZ 0.45 0.846154
235 S4M 0.45 0.724138
236 GJV 0.45 0.746988
237 NAJ PZO 0.449612 0.819277
238 7C5 0.449153 0.790123
239 G A A A 0.448819 0.819277
240 0WD 0.448819 0.841463
241 A G 0.448819 0.829268
242 EEM 0.448598 0.75
243 6AD 0.448598 0.809524
244 CMX 0.447761 0.882353
245 62X 0.446429 0.764706
246 U A G G 0.445312 0.829268
247 B1U 0.444444 0.715789
248 NEC 0.444444 0.7
249 2SA 0.444444 0.897436
250 HFD 0.443396 0.839506
251 JSQ 0.443396 0.839506
252 NJP 0.440945 0.8625
253 SMM 0.440367 0.744186
254 A3N 0.44 0.716049
255 IMO 0.44 0.844156
256 SAM 0.439252 0.75
257 V3L 0.439252 0.907895
258 FB0 0.438849 0.840909
259 ZAS 0.438776 0.719512
260 NO7 0.436364 0.82716
261 NAJ PYZ 0.43609 0.781609
262 OZP 0.434426 0.835443
263 A5D 0.433962 0.759494
264 9JJ 0.433333 0.811765
265 2AM 0.43299 0.833333
266 MHZ 0.432692 0.755814
267 MAO 0.431373 0.776471
268 KB1 0.431034 0.759036
269 A3G 0.43 0.772152
270 NA7 0.429825 0.922078
271 SCD 0.428571 0.882353
272 DAT 0.428571 0.871795
273 0T1 0.428571 0.860465
274 CAJ 0.428571 0.862069
275 6K6 0.428571 0.846154
276 5AD 0.426966 0.697368
277 3CP 0.426573 0.862069
278 SCO 0.426471 0.882353
279 4TA 0.426357 0.845238
280 NHD 0.426357 0.871795
281 3AT 0.425926 0.883117
282 DTP 0.425926 0.871795
283 6IA 0.425926 0.809524
284 NDP 0.425197 0.841463
285 8Q2 0.424 0.75
286 A3S 0.423077 0.782051
287 A7D 0.423077 0.794872
288 C2R 0.42268 0.846154
289 NAP 0.422222 0.884615
290 N5A 0.421569 0.734177
291 GRA 0.42069 0.862069
292 LQJ 0.420168 0.858974
293 OVE 0.42 0.802469
294 ODP 0.418605 0.831325
295 AV2 0.418182 0.8125
296 KH3 0.418033 0.77381
297 A A A 0.417391 0.921053
298 HYC 0.416667 0.807229
299 U A 0.416667 0.851852
300 V1N 0.416667 0.907895
301 AVV 0.415929 0.8875
302 GEK 0.415929 0.8
303 N5O 0.415842 0.759494
304 NPW 0.414062 0.855422
305 SFD 0.413793 0.731959
306 DCA 0.413534 0.83908
307 CMC 0.411348 0.862069
308 NZQ 0.410853 0.853659
309 TXP 0.410853 0.864198
310 SXZ 0.410256 0.792683
311 7DD 0.409524 0.87013
312 Z5A 0.408759 0.795455
313 AMX 0.408759 0.870588
314 AMZ 0.408163 0.833333
315 HY8 0.408 0.814815
316 NVA 2AD 0.407407 0.756098
317 COA 0.407407 0.860465
318 GGZ 0.40708 0.755814
319 D3Y 0.40708 0.7625
320 SLU 0.406015 0.747253
321 NA0 0.405797 0.873418
322 CO8 0.405405 0.822222
323 A6D 0.405172 0.701149
324 MCD 0.404255 0.862069
325 71V 0.403846 0.807229
326 VRT 0.40367 0.765432
327 6C6 0.40367 0.922078
328 S8M 0.403509 0.777778
329 ETB 0.402985 0.806818
330 FCX 0.402878 0.852273
331 FDA 0.402778 0.806818
332 UCC 0.402685 0.822222
333 DCC 0.402685 0.822222
334 FNK 0.402685 0.78022
335 5F9 0.402685 0.822222
336 MYA 0.402685 0.822222
337 MFK 0.402685 0.822222
338 ST9 0.402685 0.822222
339 DA 0.401961 0.87013
340 D5M 0.401961 0.87013
341 A3T 0.401869 0.769231
342 3NZ 0.401709 0.756098
343 F0P 0.401575 0.835443
344 NMX 0.401408 0.795699
345 HXC 0.401361 0.822222
346 6FA 0.4 0.835294
347 P5F 0.4 0.818182
348 HAX 0.4 0.840909
349 SCA 0.4 0.862069
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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