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: 311
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 AP5 0.651685 0.883117
16 ADP 0.651685 0.883117
17 B4P 0.651685 0.883117
18 AN2 0.644444 0.871795
19 4AD 0.642857 0.910256
20 PRX 0.641304 0.884615
21 LAD 0.64 0.948718
22 A 0.639535 0.881579
23 AMP 0.639535 0.881579
24 OMR 0.638889 0.91358
25 ADX 0.637363 0.8
26 M33 0.637363 0.871795
27 TXA 0.633663 0.897436
28 ME8 0.633663 0.878049
29 8QN 0.632653 0.921053
30 YAP 0.631068 0.910256
31 ACP 0.630435 0.884615
32 50T 0.630435 0.848101
33 ATP 0.630435 0.883117
34 3UK 0.63 0.909091
35 PAJ 0.626263 0.853659
36 PR8 0.623762 0.961538
37 5FA 0.623656 0.883117
38 APR 0.623656 0.907895
39 AQP 0.623656 0.883117
40 AR6 0.623656 0.907895
41 ABM 0.617977 0.858974
42 NB8 0.617647 0.8875
43 SAP 0.617021 0.839506
44 AD9 0.617021 0.860759
45 AGS 0.617021 0.839506
46 5SV 0.616162 0.8875
47 FA5 0.615385 0.922078
48 SON 0.608696 0.947368
49 IOT 0.607143 0.914634
50 AMP MG 0.606742 0.835443
51 9SN 0.605769 0.864198
52 A12 0.604396 0.897436
53 AP2 0.604396 0.897436
54 ANP 0.604167 0.860759
55 ACQ 0.604167 0.884615
56 GAP 0.604167 0.884615
57 AHX 0.60396 0.864198
58 PTJ 0.601942 0.864198
59 OAD 0.598039 0.909091
60 SRA 0.595506 0.8375
61 XAH 0.59434 0.901235
62 ATF 0.591837 0.85
63 YLP 0.590909 0.925926
64 YLB 0.589286 0.925926
65 4UV 0.588785 0.886076
66 AU1 0.585106 0.860759
67 ADP MG 0.585106 0.848101
68 TYM 0.580357 0.922078
69 BEF ADP 0.578947 0.82716
70 ADP BEF 0.578947 0.82716
71 A1R 0.578431 0.898734
72 4UU 0.577982 0.886076
73 LPA AMP 0.576577 0.901235
74 A22 0.574257 0.871795
75 APC 0.572917 0.897436
76 NXX 0.571429 0.897436
77 TAT 0.571429 0.85
78 FYA 0.571429 0.896104
79 3OD 0.571429 0.909091
80 DND 0.571429 0.897436
81 25A 0.568627 0.883117
82 ADV 0.56701 0.922078
83 RBY 0.56701 0.922078
84 ADQ 0.563107 0.884615
85 YLC 0.561404 0.925
86 DAL AMP 0.558824 0.896104
87 4UW 0.557522 0.853659
88 BIS 0.556604 0.875
89 AYB 0.555556 0.914634
90 ADP PO3 0.55102 0.881579
91 7MD 0.54955 0.925
92 YLA 0.547009 0.925926
93 ATP MG 0.545455 0.848101
94 NAI 0.54386 0.851852
95 G3A 0.540541 0.841463
96 ANP MG 0.539216 0.839506
97 25L 0.537037 0.871795
98 TYR AMP 0.536364 0.873418
99 G5P 0.535714 0.841463
100 48N 0.535088 0.8875
101 NAD 0.533333 0.896104
102 TAD 0.530973 0.876543
103 GTA 0.530973 0.811765
104 TXD 0.530435 0.875
105 NAX 0.530435 0.865854
106 ADP ALF 0.529412 0.817073
107 ALF ADP 0.529412 0.817073
108 CNA 0.529412 0.873418
109 MAP 0.528846 0.839506
110 TXE 0.525862 0.875
111 VO4 ADP 0.524272 0.871795
112 ADP VO4 0.524272 0.871795
113 YLY 0.524194 0.914634
114 7MC 0.521368 0.902439
115 AOC 0.521277 0.769231
116 GSU 0.518519 0.816092
117 6V0 0.517241 0.841463
118 NAQ 0.515873 0.841463
119 5AS 0.515464 0.755556
120 A3D 0.512195 0.884615
121 AFH 0.508772 0.853659
122 COD 0.508197 0.870588
123 BTX 0.508197 0.902439
124 DSZ 0.504673 0.795455
125 A A 0.504587 0.858974
126 AMP DBH 0.504425 0.8375
127 UP5 0.504274 0.8625
128 M24 0.5 0.843373
129 XYA 0.5 0.766234
130 ARG AMP 0.5 0.86747
131 ADN 0.5 0.766234
132 5X8 0.5 0.782051
133 G5A 0.5 0.775281
134 5CD 0.5 0.753247
135 N0B 0.5 0.925926
136 RAB 0.5 0.766234
137 T5A 0.495868 0.857143
138 139 0.495868 0.865854
139 UPA 0.495798 0.851852
140 4TC 0.495798 0.864198
141 AP0 0.495798 0.819277
142 ADP BMA 0.495413 0.860759
143 SSA 0.495238 0.775281
144 3DH 0.494624 0.725
145 DZD 0.491935 0.9
146 A4P 0.491667 0.775281
147 PAP 0.490196 0.87013
148 A3P 0.489796 0.881579
149 5N5 0.488636 0.74359
150 NAD IBO 0.487805 0.839506
151 ATP A A A 0.486726 0.87013
152 JB6 0.486486 0.898734
153 5CA 0.485981 0.775281
154 TSB 0.485981 0.772727
155 A5A 0.485714 0.781609
156 NAE 0.484375 0.8625
157 A4D 0.483146 0.74359
158 YSA 0.482456 0.775281
159 2A5 0.480392 0.884615
160 DTA 0.478261 0.759494
161 KAA 0.477477 0.808989
162 NSS 0.477064 0.775281
163 LSS 0.477064 0.758242
164 AMP NAD 0.476923 0.873418
165 ZID 0.476923 0.884615
166 52H 0.476636 0.755556
167 VMS 0.476636 0.764045
168 54H 0.476636 0.764045
169 PPS 0.47619 0.77907
170 ATR 0.475728 0.857143
171 ITT 0.475248 0.833333
172 AHZ 0.474576 0.833333
173 3AM 0.473684 0.844156
174 NVA LMS 0.472727 0.758242
175 53H 0.472222 0.755556
176 ADJ 0.471545 0.86747
177 SAH 0.471154 0.807692
178 SFG 0.470588 0.815789
179 AR6 AR6 0.470085 0.883117
180 EAD 0.469697 0.821429
181 NAJ PYZ 0.469231 0.821429
182 K15 0.468468 0.783133
183 7D5 0.468085 0.822785
184 EP4 0.467391 0.707317
185 NDE 0.466667 0.873418
186 P1H 0.466667 0.823529
187 7D3 0.464646 0.825
188 P5A 0.464286 0.820225
189 6RE 0.463918 0.73494
190 A2R 0.462963 0.896104
191 AF3 ADP 3PG 0.46281 0.853659
192 649 0.46281 0.820225
193 LA8 ALF 3PG 0.46281 0.853659
194 ALF ADP 3PG 0.46281 0.853659
195 M2T 0.462366 0.690476
196 AAT 0.462264 0.768293
197 SA8 0.461538 0.768293
198 7D4 0.460784 0.825
199 A2P 0.46 0.868421
200 NDC 0.459854 0.935897
201 ARU 0.459459 0.767442
202 DSH 0.459184 0.7875
203 MTA 0.457447 0.725
204 SAI 0.457143 0.797468
205 LEU LMS 0.455357 0.73913
206 J7C 0.454545 0.743902
207 4YB 0.453782 0.797753
208 S7M 0.453704 0.75
209 WSA 0.45082 0.784091
210 0UM 0.45045 0.802469
211 GJV 0.45 0.746988
212 S4M 0.45 0.724138
213 NAJ PZO 0.449612 0.819277
214 7C5 0.449153 0.790123
215 G A A A 0.448819 0.819277
216 0WD 0.448819 0.841463
217 EEM 0.448598 0.75
218 6AD 0.448598 0.809524
219 CMX 0.447761 0.882353
220 62X 0.446429 0.764706
221 U A G G 0.445312 0.829268
222 NEC 0.444444 0.7
223 2SA 0.444444 0.897436
224 NJP 0.440945 0.8625
225 SMM 0.440367 0.744186
226 IMO 0.44 0.844156
227 A3N 0.44 0.716049
228 V3L 0.439252 0.907895
229 SAM 0.439252 0.75
230 FB0 0.438849 0.840909
231 ZAS 0.438776 0.719512
232 A5D 0.433962 0.759494
233 2AM 0.43299 0.833333
234 MHZ 0.432692 0.755814
235 MAO 0.431373 0.776471
236 KB1 0.431034 0.759036
237 A3G 0.43 0.772152
238 NA7 0.429825 0.922078
239 CAJ 0.428571 0.862069
240 6K6 0.428571 0.846154
241 SCD 0.428571 0.882353
242 0T1 0.428571 0.860465
243 DAT 0.428571 0.871795
244 NAD BBN 0.427586 0.793103
245 5AD 0.426966 0.697368
246 3CP 0.426573 0.862069
247 SCO 0.426471 0.882353
248 4TA 0.426357 0.845238
249 NHD 0.426357 0.871795
250 6IA 0.425926 0.809524
251 DTP 0.425926 0.871795
252 3AT 0.425926 0.883117
253 NDP 0.425197 0.841463
254 A3S 0.423077 0.782051
255 A7D 0.423077 0.794872
256 C2R 0.42268 0.846154
257 NAP 0.422222 0.884615
258 GRA 0.42069 0.862069
259 OVE 0.42 0.802469
260 ODP 0.418605 0.831325
261 AV2 0.418182 0.8125
262 KH3 0.418033 0.77381
263 A A A 0.417391 0.921053
264 V1N 0.416667 0.907895
265 HYC 0.416667 0.807229
266 GEK 0.415929 0.8
267 AVV 0.415929 0.8875
268 NPW 0.414062 0.855422
269 SFD 0.413793 0.731959
270 DCA 0.413534 0.83908
271 NAD CJ3 0.412162 0.766667
272 CMC 0.411348 0.862069
273 TXP 0.410853 0.864198
274 NZQ 0.410853 0.853659
275 SXZ 0.410256 0.792683
276 7DD 0.409524 0.87013
277 Z5A 0.408759 0.795455
278 AMX 0.408759 0.870588
279 AMZ 0.408163 0.833333
280 COA 0.407407 0.860465
281 GGZ 0.40708 0.755814
282 D3Y 0.40708 0.7625
283 SLU 0.406015 0.747253
284 NA0 0.405797 0.873418
285 CO8 0.405405 0.822222
286 A6D 0.405172 0.701149
287 MCD 0.404255 0.862069
288 71V 0.403846 0.807229
289 VRT 0.40367 0.765432
290 6C6 0.40367 0.922078
291 S8M 0.403509 0.777778
292 ETB 0.402985 0.806818
293 FCX 0.402878 0.852273
294 FDA 0.402778 0.806818
295 FNK 0.402685 0.78022
296 DCC 0.402685 0.822222
297 5F9 0.402685 0.822222
298 MYA 0.402685 0.822222
299 ST9 0.402685 0.822222
300 MFK 0.402685 0.822222
301 UCC 0.402685 0.822222
302 DA 0.401961 0.87013
303 D5M 0.401961 0.87013
304 A3T 0.401869 0.769231
305 3NZ 0.401709 0.756098
306 NMX 0.401408 0.795699
307 HXC 0.401361 0.822222
308 P5F 0.4 0.818182
309 HAX 0.4 0.840909
310 SCA 0.4 0.862069
311 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: 31
This union binding pocket(no: 1) in the query (biounit: 5fm0.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.008304 0.42355 None
2 2BOS GLA GAL 0.01136 0.40455 None
3 2BOS GLA GAL GLC NBU 0.0461 0.40453 None
4 4HNN LYS 0.03626 0.41099 1.53846
5 4URN NOV 0.01267 0.43311 2.66667
6 1YQT ADP 0.0241 0.4203 2.69231
7 2JHP GUN 0.01322 0.43437 3.07692
8 4D4U FUC NDG GAL FUC 0.04532 0.40144 3.07692
9 4V3I ASP LEU THR ARG PRO 0.004887 0.46026 3.11284
10 4FE2 AIR 0.02171 0.41236 3.13725
11 3BPX SAL 0.01369 0.43514 3.37838
12 2AF6 BRU 0.01441 0.43241 3.46154
13 2VDF OCT 0.001418 0.43242 3.55731
14 4WCX MET 0.02475 0.40404 4.23077
15 4LH7 1X8 0.02546 0.41284 4.61538
16 1IXE CIT 0.02471 0.41958 5
17 1P0Z FLC 0.01992 0.42463 5.34351
18 3PGU OLA 0.01906 0.41527 5.38462
19 4FHT DHB 0.02616 0.41653 5.73248
20 1GPM AMP 0.02556 0.42492 5.76923
21 5TVM PUT 0.02194 0.41948 5.88235
22 1H0A I3P 0.003922 0.46089 6.32911
23 2G30 ALA ALA PHE 0.0006679 0.49437 7.30769
24 2RG0 CBI 0.03504 0.40533 7.69231
25 1SQL GUN 0.02486 0.41687 8.90411
26 5D9G GLU ASN LEU TYR PHE GLN 0.02802 0.41047 8.94309
27 1VPD TLA 0.01796 0.42634 10.3846
28 3CYI ATP 0.046 0.40457 13.6364
29 5C79 PBU 0.0205 0.42258 14
30 4CJN QNZ 0.02388 0.41931 16.5385
31 4CJN MUR 0.024 0.40304 16.5385
Pocket No.: 2; Query (leader) PDB : 5FM0; Ligand: WAQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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