Receptor
PDB id Resolution Class Description Source Keywords
2P2Q 2.42 Å EC: 6.2.1.1 ACETYL-COA SYNTHETASE, R584E MUTATION SALMONELLA TYPHIMURIUM ADENYLATE-FORMING ENZYMES DOMAIN ALTERNATION ACYL-COA LIGALIGASE
Ref.: BIOCHEMICAL AND CRYSTALLOGRAPHIC ANALYSIS OF SUBSTR BINDING AND CONFORMATIONAL CHANGES IN ACETYL-COA SY BIOCHEMISTRY V. 46 6536 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRX A:999;
B:998;
 Valid;
Valid;
 none;
none;
 submit data
389.301 C13 H20 N5 O7 P CCCO[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PG4 1.75 Å EC: 6.2.1.1 ACETYL COA SYNTHETASE, SALMONELLA ENTERICA SALMONELLA ENTERICA AMP-FORMING; ADENYLATE-FORMING; THIOESTER-FORMING LIGASE
Ref.: THE 1.75 A CRYSTAL STRUCTURE OF ACETYL-COA SYNTHETASE BOUND TO ADENOSINE-5'-PROPYLPHOSPHATE AND COENZYME A BIOCHEMISTRY V. 42 2866 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2P2J - PRX C13 H20 N5 O7 P CCCO[P@@](....
2 2P20 - PRX C13 H20 N5 O7 P CCCO[P@@](....
3 1PG4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2P2B - PRX C13 H20 N5 O7 P CCCO[P@@](....
5 2P2M - PRX C13 H20 N5 O7 P CCCO[P@@](....
6 2P2Q - PRX C13 H20 N5 O7 P CCCO[P@@](....
7 1PG3 - PRX C13 H20 N5 O7 P CCCO[P@@](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2P2J - PRX C13 H20 N5 O7 P CCCO[P@@](....
2 2P20 - PRX C13 H20 N5 O7 P CCCO[P@@](....
3 1PG4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2P2B - PRX C13 H20 N5 O7 P CCCO[P@@](....
5 2P2M - PRX C13 H20 N5 O7 P CCCO[P@@](....
6 2P2Q - PRX C13 H20 N5 O7 P CCCO[P@@](....
7 1PG3 - PRX C13 H20 N5 O7 P CCCO[P@@](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2P2J - PRX C13 H20 N5 O7 P CCCO[P@@](....
2 2P20 - PRX C13 H20 N5 O7 P CCCO[P@@](....
3 1PG4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2P2B - PRX C13 H20 N5 O7 P CCCO[P@@](....
5 2P2M - PRX C13 H20 N5 O7 P CCCO[P@@](....
6 2P2Q - PRX C13 H20 N5 O7 P CCCO[P@@](....
7 1PG3 - PRX C13 H20 N5 O7 P CCCO[P@@](....
8 1RY2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRX; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 PRX 1 1
2 5SV 0.814815 0.947368
3 A2D 0.794521 0.893333
4 BA3 0.773333 0.893333
5 M33 0.766234 0.906667
6 B4P 0.763158 0.893333
7 ADP 0.763158 0.893333
8 AP5 0.763158 0.893333
9 A 0.753425 0.917808
10 AMP 0.753425 0.917808
11 AT4 0.753247 0.858974
12 AN2 0.753247 0.881579
13 APR 0.746835 0.893333
14 AR6 0.746835 0.893333
15 ABM 0.746667 0.918919
16 45A 0.746667 0.918919
17 CA0 0.74359 0.87013
18 ADX 0.74359 0.807229
19 ATP 0.734177 0.893333
20 50T 0.734177 0.881579
21 ACP 0.734177 0.87013
22 HEJ 0.734177 0.893333
23 KG4 0.734177 0.87013
24 AQP 0.725 0.893333
25 5FA 0.725 0.893333
26 AMP MG 0.72 0.90411
27 AGS 0.716049 0.848101
28 AD9 0.716049 0.87013
29 8LE 0.710843 0.871795
30 5AL 0.710843 0.906667
31 A12 0.705128 0.858974
32 AP2 0.705128 0.858974
33 ANP 0.698795 0.87013
34 ACQ 0.698795 0.87013
35 QA7 0.697674 0.896104
36 SRA 0.697368 0.87013
37 8LH 0.694118 0.907895
38 ATF 0.682353 0.858974
39 4AD 0.681818 0.848101
40 AU1 0.679012 0.87013
41 8LQ 0.678161 0.907895
42 ADV 0.674699 0.858974
43 RBY 0.674699 0.858974
44 6YZ 0.674419 0.87013
45 SRP 0.674419 0.858974
46 8QN 0.670455 0.906667
47 1ZZ 0.67033 0.911392
48 HQG 0.666667 0.881579
49 ADP MG 0.666667 0.891892
50 ADP BEF 0.666667 0.891892
51 PAJ 0.662921 0.8625
52 APC 0.662651 0.858974
53 A22 0.659091 0.881579
54 TAT 0.658824 0.858974
55 T99 0.658824 0.858974
56 FYA 0.652174 0.906667
57 OZV 0.651685 0.893333
58 OOB 0.651685 0.881579
59 25A 0.651685 0.893333
60 OAD 0.648352 0.894737
61 9X8 0.648352 0.871795
62 AMO 0.644444 0.858974
63 A1R 0.644444 0.860759
64 ADQ 0.644444 0.87013
65 A3R 0.644444 0.860759
66 LAD 0.641304 0.839506
67 WAQ 0.641304 0.884615
68 DLL 0.637363 0.881579
69 00A 0.637363 0.8375
70 AHX 0.637363 0.82716
71 JNT 0.637363 0.894737
72 APC MG 0.635294 0.868421
73 ATP MG 0.635294 0.891892
74 ADP PO3 0.635294 0.891892
75 TXA 0.634409 0.883117
76 PTJ 0.634409 0.873418
77 3OD 0.634409 0.894737
78 ME8 0.634409 0.864198
79 BIS 0.634409 0.860759
80 V2G 0.632184 0.85
81 B5M 0.631579 0.871795
82 3UK 0.630435 0.87013
83 BEF ADP 0.627907 0.868421
84 SON 0.626506 0.858974
85 ANP MG 0.625 0.881579
86 PR8 0.623656 0.851852
87 B5V 0.623656 0.858974
88 9SN 0.621053 0.82716
89 GAP 0.62069 0.846154
90 LMS 0.620253 0.785714
91 NB8 0.617021 0.82716
92 9ZD 0.615385 0.860759
93 9ZA 0.615385 0.860759
94 KMQ 0.614583 0.883117
95 B5Y 0.614583 0.871795
96 5AS 0.614458 0.802326
97 25L 0.610526 0.881579
98 AYB 0.609524 0.878049
99 ALF ADP 0.606742 0.825
100 VO4 ADP 0.606742 0.87013
101 4UU 0.606061 0.848101
102 MAP 0.604396 0.848101
103 DAL AMP 0.604396 0.881579
104 YLP 0.60396 0.865854
105 4UV 0.602041 0.848101
106 YLB 0.601942 0.888889
107 FA5 0.597938 0.858974
108 MYR AMP 0.59375 0.8875
109 OMR 0.592233 0.9
110 XAH 0.591837 0.819277
111 GA7 0.59 0.907895
112 XYA 0.589041 0.797297
113 ADN 0.589041 0.797297
114 RAB 0.589041 0.797297
115 AOC 0.585366 0.8
116 GTA 0.584158 0.819277
117 DQV 0.584158 0.881579
118 BTX 0.583333 0.821429
119 NAI 0.582524 0.8375
120 UP5 0.582524 0.848101
121 6V0 0.582524 0.82716
122 G3A 0.58 0.82716
123 3DH 0.575 0.8
124 AFH 0.574257 0.817073
125 G5P 0.574257 0.82716
126 5N5 0.573333 0.773333
127 48N 0.572816 0.85
128 4TC 0.571429 0.82716
129 YLC 0.571429 0.841463
130 AP0 0.571429 0.85
131 UPA 0.571429 0.8375
132 NAX 0.567308 0.829268
133 4UW 0.567308 0.839506
134 JB6 0.56701 0.884615
135 A4D 0.565789 0.773333
136 5CD 0.565789 0.783784
137 EP4 0.564103 0.779221
138 LAQ 0.563107 0.841463
139 ADP BMA 0.5625 0.846154
140 TYM 0.561905 0.858974
141 TXE 0.561905 0.860759
142 M2T 0.556962 0.759494
143 L3W 0.556604 0.858974
144 139 0.555556 0.829268
145 DND 0.552381 0.858974
146 TXD 0.552381 0.860759
147 A4P 0.551402 0.761364
148 2A5 0.550562 0.87013
149 MTA 0.55 0.8
150 MAO 0.546512 0.804878
151 A3P 0.546512 0.891892
152 ATR 0.544444 0.866667
153 PAP 0.544444 0.88
154 7D5 0.54321 0.831169
155 A2R 0.542553 0.881579
156 YLA 0.541284 0.821429
157 T5A 0.541284 0.821429
158 H1Q 0.539326 0.88
159 G5A 0.538462 0.741573
160 A5A 0.537634 0.788235
161 DTA 0.5375 0.766234
162 TSB 0.536842 0.77907
163 CNA 0.536364 0.858974
164 NVA LMS 0.536082 0.795455
165 6RE 0.535714 0.740741
166 9K8 0.535354 0.717391
167 7D3 0.534884 0.810127
168 6MZ 0.534884 0.905405
169 ATP A 0.534653 0.88
170 ATP A A A 0.534653 0.88
171 AHZ 0.533333 0.819277
172 IOT 0.53211 0.811765
173 F2R 0.531532 0.8
174 80F 0.530973 0.77907
175 3AM 0.53012 0.878378
176 7MD 0.528846 0.841463
177 ARG AMP 0.528846 0.788235
178 A2P 0.528736 0.878378
179 7D4 0.52809 0.810127
180 ITT 0.52809 0.842105
181 ADJ 0.527273 0.831325
182 PPS 0.526882 0.785714
183 COD 0.526786 0.835294
184 52H 0.526316 0.761364
185 VMS 0.526316 0.770115
186 54H 0.526316 0.770115
187 AMP DBH 0.524272 0.846154
188 TAD 0.52381 0.817073
189 J7C 0.523256 0.75
190 IMO 0.523256 0.853333
191 53H 0.520833 0.761364
192 ARU 0.520408 0.817073
193 A3D 0.517544 0.894737
194 S4M 0.517241 0.729412
195 YLY 0.517241 0.855422
196 SSA 0.515789 0.741573
197 LEU LMS 0.515152 0.752809
198 AR6 AR6 0.514286 0.868421
199 7MC 0.513761 0.843373
200 NAD 0.513274 0.881579
201 NAE 0.512821 0.896104
202 6AD 0.510638 0.839506
203 NSS 0.510204 0.741573
204 LSS 0.510204 0.764045
205 BT5 0.508772 0.811765
206 NAQ 0.508475 0.873418
207 EAD 0.508333 0.851852
208 ZAS 0.505882 0.746835
209 A3N 0.505747 0.74359
210 HFD 0.505376 0.848101
211 JSQ 0.505376 0.848101
212 8X1 0.505155 0.736264
213 5CA 0.505155 0.741573
214 P1H 0.504065 0.876543
215 2AM 0.5 0.866667
216 LPA AMP 0.5 0.819277
217 NAJ PZO 0.5 0.804878
218 5AD 0.5 0.75
219 V3L 0.5 0.893333
220 P5A 0.49505 0.747253
221 DSZ 0.494949 0.741573
222 DSH 0.494253 0.75
223 N0B 0.491667 0.821429
224 M24 0.491525 0.807229
225 ALF ADP 3PG 0.490909 0.795181
226 AF3 ADP 3PG 0.490909 0.795181
227 O02 0.489362 0.82716
228 5X8 0.48913 0.74359
229 NWW 0.4875 0.716216
230 D4F 0.487395 0.797619
231 NAD IBO 0.486486 0.868421
232 NAD TDB 0.486486 0.868421
233 NA7 0.485149 0.883117
234 SMM 0.484536 0.729412
235 6IA 0.484211 0.8625
236 GJV 0.483146 0.731707
237 OVE 0.482759 0.833333
238 DZD 0.482759 0.839506
239 V1N 0.481132 0.918919
240 GSU 0.480392 0.761364
241 KAA 0.480392 0.736264
242 NO7 0.479592 0.835443
243 ZID 0.479339 0.87013
244 SA8 0.478723 0.753086
245 MHZ 0.478261 0.761905
246 NEC 0.477273 0.75
247 AV2 0.474227 0.820513
248 4TA 0.474138 0.809524
249 SFG 0.473118 0.753247
250 DAT 0.473118 0.833333
251 CUU 0.473118 0.868421
252 FB0 0.472441 0.806818
253 YSA 0.471698 0.741573
254 NAJ PYZ 0.471074 0.767442
255 AVV 0.47 0.85
256 S7M 0.469388 0.73494
257 DTP 0.46875 0.833333
258 3AT 0.46875 0.868421
259 SAM 0.46875 0.73494
260 A7D 0.467391 0.779221
261 38V 0.467213 0.797619
262 0UM 0.465347 0.7875
263 EEM 0.463918 0.73494
264 A5D 0.463158 0.766234
265 8PZ 0.462264 0.741573
266 K3K 0.462264 0.759494
267 AMP NAD 0.461538 0.857143
268 71V 0.461538 0.8375
269 6FA 0.461538 0.821429
270 0WD 0.461538 0.82716
271 DA 0.460674 0.855263
272 A3G 0.460674 0.75641
273 D5M 0.460674 0.855263
274 GGZ 0.46 0.761905
275 KOY 0.459459 0.782051
276 SAI 0.458333 0.7375
277 SAH 0.458333 0.746835
278 6C6 0.458333 0.883117
279 B1U 0.457944 0.702128
280 LQJ 0.457944 0.868421
281 Y3J 0.45679 0.706667
282 NDE 0.456693 0.858974
283 K15 0.456311 0.768293
284 7D7 0.455696 0.723684
285 AAM 0.455556 0.917808
286 FAD 0.454545 0.831325
287 FAS 0.454545 0.831325
288 4YB 0.454545 0.744444
289 SFD 0.454545 0.71875
290 FDA 0.453846 0.793103
291 K3E 0.453704 0.75
292 J4G 0.451923 0.871795
293 7DD 0.451613 0.88
294 Z5A 0.451613 0.781609
295 WSA 0.451327 0.75
296 NDC 0.449612 0.873418
297 7C5 0.449541 0.753086
298 AAT 0.44898 0.731707
299 NWQ 0.448276 0.72
300 NDP 0.448276 0.82716
301 NVA 2AD 0.447917 0.807692
302 PGS 0.446809 0.792683
303 K2H 0.446602 0.759494
304 AIR 0.445783 0.851351
305 2SA 0.444444 0.835443
306 APU 0.443478 0.825
307 PO4 PO4 A A A A PO4 0.442308 0.853333
308 A3T 0.442105 0.8
309 FNK 0.441176 0.786517
310 GEK 0.441176 0.719512
311 QXP 0.441176 0.707865
312 62F 0.441176 0.841463
313 ODP 0.440678 0.817073
314 NJP 0.440678 0.848101
315 V47 0.44 0.763158
316 649 0.438596 0.747253
317 K2K 0.438095 0.719512
318 FAY 0.437956 0.841463
319 7DT 0.4375 0.88
320 AMZ 0.436782 0.818182
321 C2R 0.436782 0.807692
322 A3S 0.43617 0.766234
323 NPW 0.435897 0.819277
324 RFL 0.434783 0.802326
325 SXZ 0.433962 0.756098
326 62X 0.432692 0.729412
327 N6P 0.432692 0.864865
328 KY2 0.431373 0.73494
329 PUA 0.430894 0.817073
330 N5O 0.428571 0.74359
331 A6D 0.428571 0.705882
332 VRT 0.428571 0.818182
333 QXG 0.428571 0.7
334 0T1 0.427419 0.847059
335 6K6 0.427184 0.88
336 NIA 0.426966 0.759036
337 PLP AAD 0.42623 0.755556
338 12D 0.424779 0.707865
339 R2V 0.424528 0.707865
340 DDS 0.424242 0.831169
341 AS 0.423913 0.8125
342 DCA 0.422764 0.847059
343 ETB 0.422764 0.813953
344 8Q2 0.422414 0.717391
345 RGT 0.422018 0.858974
346 O05 0.420561 0.802326
347 NZQ 0.420168 0.817073
348 TXP 0.420168 0.85
349 N5A 0.419355 0.717949
350 K3H 0.418182 0.753086
351 K2W 0.418182 0.722892
352 101 0.417582 0.855263
353 128 0.417391 0.7
354 TM1 0.416667 0.715909
355 P5F 0.416667 0.784091
356 3AD 0.416667 0.783784
357 KY5 0.416667 0.75
358 KH3 0.415929 0.759036
359 SO8 0.414141 0.815789
360 S8M 0.413462 0.7625
361 XNP 0.413223 0.807229
362 7RP 0.413043 0.876712
363 K38 0.412844 0.7375
364 2VA 0.412371 0.779221
365 26A 0.411765 0.74359
366 KY8 0.411215 0.753086
367 3NZ 0.411215 0.7625
368 KYB 0.409524 0.73494
369 KL2 0.409091 0.792208
370 7RA 0.408602 0.905405
371 RMB 0.408602 0.849315
372 ZZB 0.408333 0.776471
373 FA9 0.408163 0.821429
374 K2R 0.407407 0.833333
375 ACK 0.406593 0.837838
376 QQY 0.406593 0.794872
377 1DG 0.40625 0.82716
378 DG1 0.40625 0.82716
379 DZ4 0.405941 0.8125
380 9BG 0.404959 0.804878
381 COA 0.404762 0.825581
382 EO7 0.404255 0.75
383 8BR 0.404255 0.858974
384 KB1 0.40367 0.702381
385 KXW 0.403509 0.731707
386 NA0 0.403101 0.883117
387 9JJ 0.402778 0.797619
388 FAJ 0.402685 0.811765
389 CC5 0.402439 0.794521
390 NMN AMP PO4 0.401639 0.825
391 F2N 0.401361 0.795455
392 CMP 0.4 0.876712
393 NAD CJ3 0.4 0.752809
394 2BA 0.4 0.864865
395 GP3 0.4 0.82716
Similar Ligands (3D)
Ligand no: 1; Ligand: PRX; Similar ligands found: 23
No: Ligand Similarity coefficient
1 IMP 0.9203
2 GDP 0.9194
3 FMP 0.9185
4 UDP 0.9148
5 IDP 0.9066
6 8OP 0.9051
7 5GP 0.9015
8 G 0.9002
9 GNH 0.8918
10 8GM 0.8894
11 PFU 0.8885
12 6MA 0.8865
13 M7G 0.8856
14 XMP 0.8853
15 IMU 0.8800
16 IRP 0.8755
17 5FU 0.8701
18 DGP 0.8686
19 DG 0.8686
20 5BU 0.8668
21 GP2 0.8666
22 FNU 0.8658
23 TMP 0.8602
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PG4; Ligand: COA; 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: 1pg4.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PG4; Ligand: PRX; 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: 1pg4.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PG4; Ligand: COA; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1pg4.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1AMU AMP 39.4316
2 6IJB AMP 42.4861
Pocket No.: 4; Query (leader) PDB : 1PG4; Ligand: PRX; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 1pg4.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1AMU AMP 39.4316
2 6IJB AMP 42.4861
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