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: 326
No: Ligand ECFP6 Tc MDL keys Tc
1 WAQ 1 1
2 1ZZ 0.853933 0.925
3 LAQ 0.722772 0.925
4 CA0 0.712644 0.909091
5 AMO 0.677083 0.922078
6 MYR AMP 0.676768 0.901235
7 A2D 0.674419 0.883117
8 SRP 0.670213 0.922078
9 DLL 0.670103 0.921053
10 5AL 0.666667 0.921053
11 OOB 0.666667 0.921053
12 BA3 0.659091 0.883117
13 00A 0.653061 0.875
14 BT5 0.651786 0.914634
15 ADP 0.651685 0.883117
16 AP5 0.651685 0.883117
17 B4P 0.651685 0.883117
18 AN2 0.644444 0.871795
19 AT4 0.644444 0.85
20 4AD 0.642857 0.910256
21 PRX 0.641304 0.884615
22 LAD 0.64 0.948718
23 AMP 0.639535 0.881579
24 A 0.639535 0.881579
25 OMR 0.638889 0.91358
26 ADX 0.637363 0.8
27 M33 0.637363 0.871795
28 ME8 0.633663 0.878049
29 TXA 0.633663 0.897436
30 8QN 0.632653 0.921053
31 YAP 0.631068 0.910256
32 HEJ 0.630435 0.883117
33 ATP 0.630435 0.883117
34 50T 0.630435 0.848101
35 ACP 0.630435 0.884615
36 3UK 0.63 0.909091
37 PAJ 0.626263 0.853659
38 B5V 0.623762 0.897436
39 PR8 0.623762 0.961538
40 AR6 0.623656 0.907895
41 APR 0.623656 0.907895
42 AQP 0.623656 0.883117
43 5FA 0.623656 0.883117
44 ABM 0.617977 0.858974
45 NB8 0.617647 0.8875
46 AD9 0.617021 0.860759
47 SAP 0.617021 0.839506
48 AGS 0.617021 0.839506
49 5SV 0.616162 0.8875
50 B5Y 0.615385 0.886076
51 FA5 0.615385 0.922078
52 SON 0.608696 0.947368
53 IOT 0.607143 0.914634
54 9SN 0.605769 0.864198
55 A12 0.604396 0.897436
56 AP2 0.604396 0.897436
57 ANP 0.604167 0.860759
58 ACQ 0.604167 0.884615
59 GAP 0.604167 0.884615
60 AHX 0.60396 0.864198
61 PTJ 0.601942 0.864198
62 B5M 0.6 0.886076
63 OAD 0.598039 0.909091
64 SRA 0.595506 0.8375
65 XAH 0.59434 0.901235
66 ATF 0.591837 0.85
67 YLP 0.590909 0.925926
68 YLB 0.589286 0.925926
69 4UV 0.588785 0.886076
70 6YZ 0.585859 0.884615
71 AU1 0.585106 0.860759
72 TYM 0.580357 0.922078
73 A3R 0.578431 0.898734
74 A1R 0.578431 0.898734
75 4UU 0.577982 0.886076
76 LPA AMP 0.576577 0.901235
77 A22 0.574257 0.871795
78 APC 0.572917 0.897436
79 NXX 0.571429 0.897436
80 DND 0.571429 0.897436
81 3OD 0.571429 0.909091
82 T99 0.571429 0.85
83 TAT 0.571429 0.85
84 FYA 0.571429 0.896104
85 25A 0.568627 0.883117
86 9X8 0.567308 0.8625
87 RBY 0.56701 0.922078
88 ADV 0.56701 0.922078
89 ADQ 0.563107 0.884615
90 YLC 0.561404 0.925
91 DAL AMP 0.558824 0.896104
92 DQV 0.558559 0.896104
93 4UW 0.557522 0.853659
94 BIS 0.556604 0.875
95 AYB 0.555556 0.914634
96 9ZD 0.553398 0.875
97 9ZA 0.553398 0.875
98 ADP PO3 0.55102 0.881579
99 7MD 0.54955 0.925
100 YLA 0.547009 0.925926
101 TYR AMP 0.545455 0.886076
102 NAI 0.54386 0.851852
103 G3A 0.540541 0.841463
104 F2R 0.537815 0.879518
105 25L 0.537037 0.871795
106 G5P 0.535714 0.841463
107 48N 0.535088 0.8875
108 NAD 0.533333 0.896104
109 LMS 0.532609 0.77907
110 GTA 0.530973 0.811765
111 TAD 0.530973 0.876543
112 NAX 0.530435 0.865854
113 TXD 0.530435 0.875
114 CNA 0.529412 0.873418
115 ALF ADP 0.529412 0.817073
116 ADP ALF 0.529412 0.817073
117 MAP 0.528846 0.839506
118 TXE 0.525862 0.875
119 ADP VO4 0.524272 0.871795
120 VO4 ADP 0.524272 0.871795
121 YLY 0.524194 0.914634
122 ARG AMP 0.522124 0.86747
123 7MC 0.521368 0.902439
124 AOC 0.521277 0.769231
125 GSU 0.518519 0.816092
126 6V0 0.517241 0.841463
127 NAQ 0.515873 0.841463
128 5AS 0.515464 0.755556
129 80F 0.512195 0.835294
130 A3D 0.512195 0.884615
131 AFH 0.508772 0.853659
132 GA7 0.508772 0.85
133 BTX 0.508197 0.902439
134 COD 0.508197 0.870588
135 DSZ 0.504673 0.795455
136 A A 0.504587 0.858974
137 AMP DBH 0.504425 0.8375
138 UP5 0.504274 0.8625
139 5X8 0.5 0.782051
140 M24 0.5 0.843373
141 XYA 0.5 0.766234
142 N0B 0.5 0.925926
143 5CD 0.5 0.753247
144 G5A 0.5 0.775281
145 ADN 0.5 0.766234
146 RAB 0.5 0.766234
147 139 0.495868 0.865854
148 T5A 0.495868 0.857143
149 AP0 0.495798 0.819277
150 UPA 0.495798 0.851852
151 4TC 0.495798 0.864198
152 ADP BMA 0.495413 0.860759
153 SSA 0.495238 0.775281
154 3DH 0.494624 0.725
155 DZD 0.491935 0.9
156 A4P 0.491667 0.775281
157 PAP 0.490196 0.87013
158 A3P 0.489796 0.881579
159 5N5 0.488636 0.74359
160 ATP A A A 0.486726 0.87013
161 9K8 0.486486 0.712766
162 JB6 0.486486 0.898734
163 5CA 0.485981 0.775281
164 TSB 0.485981 0.772727
165 A5A 0.485714 0.781609
166 NAE 0.484375 0.8625
167 AMP NAD 0.483871 0.896104
168 A4D 0.483146 0.74359
169 YSA 0.482456 0.775281
170 2A5 0.480392 0.884615
171 DTA 0.478261 0.759494
172 KAA 0.477477 0.808989
173 LSS 0.477064 0.758242
174 NSS 0.477064 0.775281
175 ZID 0.476923 0.884615
176 54H 0.476636 0.764045
177 52H 0.476636 0.755556
178 VMS 0.476636 0.764045
179 PPS 0.47619 0.77907
180 ATR 0.475728 0.857143
181 ITT 0.475248 0.833333
182 AHZ 0.474576 0.833333
183 3AM 0.473684 0.844156
184 NVA LMS 0.472727 0.769231
185 53H 0.472222 0.755556
186 8X1 0.472222 0.769231
187 ADJ 0.471545 0.86747
188 SAH 0.471154 0.807692
189 SFG 0.470588 0.815789
190 AR6 AR6 0.470085 0.883117
191 EAD 0.469697 0.821429
192 K15 0.468468 0.783133
193 LEU LMS 0.468468 0.75
194 7D5 0.468085 0.822785
195 EP4 0.467391 0.707317
196 NDE 0.466667 0.873418
197 P1H 0.466667 0.823529
198 7D3 0.464646 0.825
199 P5A 0.464286 0.820225
200 6RE 0.463918 0.73494
201 A2R 0.462963 0.896104
202 AF3 ADP 3PG 0.46281 0.853659
203 649 0.46281 0.820225
204 M2T 0.462366 0.690476
205 AAT 0.462264 0.768293
206 SA8 0.461538 0.768293
207 8PZ 0.46087 0.775281
208 7D4 0.460784 0.825
209 A2P 0.46 0.868421
210 NDC 0.459854 0.935897
211 ARU 0.459459 0.767442
212 DSH 0.459184 0.7875
213 MTA 0.457447 0.725
214 SAI 0.457143 0.797468
215 J7C 0.454545 0.743902
216 4YB 0.453782 0.797753
217 S7M 0.453704 0.75
218 WSA 0.45082 0.784091
219 0UM 0.45045 0.802469
220 S4M 0.45 0.724138
221 GJV 0.45 0.746988
222 NAJ PZO 0.449612 0.819277
223 7C5 0.449153 0.790123
224 0WD 0.448819 0.841463
225 A G 0.448819 0.829268
226 G A A A 0.448819 0.819277
227 6AD 0.448598 0.809524
228 EEM 0.448598 0.75
229 CMX 0.447761 0.882353
230 62X 0.446429 0.764706
231 U A G G 0.445312 0.829268
232 2SA 0.444444 0.897436
233 NEC 0.444444 0.7
234 HFD 0.443396 0.839506
235 NJP 0.440945 0.8625
236 SMM 0.440367 0.744186
237 IMO 0.44 0.844156
238 A3N 0.44 0.716049
239 SAM 0.439252 0.75
240 V3L 0.439252 0.907895
241 FB0 0.438849 0.840909
242 ZAS 0.438776 0.719512
243 NAJ PYZ 0.43609 0.781609
244 A5D 0.433962 0.759494
245 9JJ 0.433333 0.811765
246 2AM 0.43299 0.833333
247 MHZ 0.432692 0.755814
248 MAO 0.431373 0.776471
249 KB1 0.431034 0.759036
250 A3G 0.43 0.772152
251 NA7 0.429825 0.922078
252 0T1 0.428571 0.860465
253 DAT 0.428571 0.871795
254 6K6 0.428571 0.846154
255 SCD 0.428571 0.882353
256 CAJ 0.428571 0.862069
257 5AD 0.426966 0.697368
258 3CP 0.426573 0.862069
259 SCO 0.426471 0.882353
260 4TA 0.426357 0.845238
261 NHD 0.426357 0.871795
262 DTP 0.425926 0.871795
263 3AT 0.425926 0.883117
264 6IA 0.425926 0.809524
265 NDP 0.425197 0.841463
266 8Q2 0.424 0.75
267 A7D 0.423077 0.794872
268 A3S 0.423077 0.782051
269 C2R 0.42268 0.846154
270 NAP 0.422222 0.884615
271 GRA 0.42069 0.862069
272 OVE 0.42 0.802469
273 ODP 0.418605 0.831325
274 AV2 0.418182 0.8125
275 KH3 0.418033 0.77381
276 A A A 0.417391 0.921053
277 V1N 0.416667 0.907895
278 HYC 0.416667 0.807229
279 U A 0.416667 0.851852
280 GEK 0.415929 0.8
281 AVV 0.415929 0.8875
282 NPW 0.414062 0.855422
283 SFD 0.413793 0.731959
284 DCA 0.413534 0.83908
285 CMC 0.411348 0.862069
286 TXP 0.410853 0.864198
287 NZQ 0.410853 0.853659
288 SXZ 0.410256 0.792683
289 7DD 0.409524 0.87013
290 Z5A 0.408759 0.795455
291 AMX 0.408759 0.870588
292 AMZ 0.408163 0.833333
293 COA 0.407407 0.860465
294 NVA 2AD 0.407407 0.756098
295 GGZ 0.40708 0.755814
296 D3Y 0.40708 0.7625
297 SLU 0.406015 0.747253
298 NA0 0.405797 0.873418
299 CO8 0.405405 0.822222
300 A6D 0.405172 0.701149
301 MCD 0.404255 0.862069
302 71V 0.403846 0.807229
303 VRT 0.40367 0.765432
304 6C6 0.40367 0.922078
305 S8M 0.403509 0.777778
306 ETB 0.402985 0.806818
307 FCX 0.402878 0.852273
308 FDA 0.402778 0.806818
309 DCC 0.402685 0.822222
310 MYA 0.402685 0.822222
311 FNK 0.402685 0.78022
312 UCC 0.402685 0.822222
313 ST9 0.402685 0.822222
314 5F9 0.402685 0.822222
315 MFK 0.402685 0.822222
316 DA 0.401961 0.87013
317 D5M 0.401961 0.87013
318 A3T 0.401869 0.769231
319 3NZ 0.401709 0.756098
320 F0P 0.401575 0.835443
321 NMX 0.401408 0.795699
322 HXC 0.401361 0.822222
323 SCA 0.4 0.862069
324 P5F 0.4 0.818182
325 HAX 0.4 0.840909
326 6FA 0.4 0.835294
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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