Receptor
PDB id Resolution Class Description Source Keywords
4R0M 2.45 Å NON-ENZYME: OTHER STRUCTURE OF MCYG A-PCP COMPLEXED WITH PHENYLALANYL-ADENYLAT MICROCYSTIS AERUGINOSA PCC 7806 PHENYLALANYL-AMP ADENYLATION DOMAIN ACETYL-COA SYNTHETASE-DOMAIN ACYL CARRIER PROTEIN-LIKE DOMAIN PEPTIDYL CARRIER LIKE DOMAIN PHENYLALANYL-AMP BINDING LIGASE
Ref.: STRUCTURE OF THE ADENYLATION-PEPTIDYL CARRIER PROTE DIDOMAIN OF THE MICROCYSTIS AERUGINOSA MICROCYSTIN SYNTHETASE MCYG. ACTA CRYSTALLOGR.,SECT.D V. 71 873 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FA5 B:701;
A:701;
Valid;
Valid;
none;
none;
submit data
494.395 C19 H23 N6 O8 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R0M 2.45 Å NON-ENZYME: OTHER STRUCTURE OF MCYG A-PCP COMPLEXED WITH PHENYLALANYL-ADENYLAT MICROCYSTIS AERUGINOSA PCC 7806 PHENYLALANYL-AMP ADENYLATION DOMAIN ACETYL-COA SYNTHETASE-DOMAIN ACYL CARRIER PROTEIN-LIKE DOMAIN PEPTIDYL CARRIER LIKE DOMAIN PHENYLALANYL-AMP BINDING LIGASE
Ref.: STRUCTURE OF THE ADENYLATION-PEPTIDYL CARRIER PROTE DIDOMAIN OF THE MICROCYSTIS AERUGINOSA MICROCYSTIN SYNTHETASE MCYG. ACTA CRYSTALLOGR.,SECT.D V. 71 873 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4R0M - FA5 C19 H23 N6 O8 P c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4R0M - FA5 C19 H23 N6 O8 P c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4R0M - FA5 C19 H23 N6 O8 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FA5; Similar ligands found: 332
No: Ligand ECFP6 Tc MDL keys Tc
1 FA5 1 1
2 SRP 0.769231 0.972973
3 AMO 0.736842 0.972973
4 DLL 0.729167 0.972603
5 5AL 0.728261 0.945946
6 FYA 0.72449 0.945946
7 TYM 0.72381 1
8 LAD 0.714286 0.923077
9 8LH 0.712766 0.921053
10 ME8 0.707071 0.9
11 NB8 0.707071 0.935065
12 8QN 0.690722 0.945946
13 OOB 0.690722 0.972603
14 CA0 0.681319 0.933333
15 KG4 0.673913 0.933333
16 8LE 0.673684 0.909091
17 4AD 0.666667 0.96
18 PAJ 0.666667 0.875
19 8LQ 0.663265 0.946667
20 QA7 0.646465 0.909091
21 A2D 0.644444 0.932432
22 YLP 0.642202 0.878049
23 PTJ 0.640777 0.886076
24 3UK 0.637255 0.959459
25 AT4 0.634409 0.871795
26 AN2 0.634409 0.894737
27 B5V 0.631068 0.946667
28 BA3 0.630435 0.932432
29 YLB 0.625 0.878049
30 YLC 0.625 0.9
31 B4P 0.623656 0.932432
32 ADP 0.623656 0.906667
33 AP5 0.623656 0.932432
34 WAQ 0.615385 0.922078
35 AR6 0.614583 0.932432
36 APR 0.614583 0.932432
37 00A 0.61165 0.922078
38 AHX 0.61165 0.910256
39 A 0.611111 0.905405
40 AMP 0.611111 0.905405
41 M33 0.610526 0.894737
42 ADX 0.610526 0.819277
43 YLA 0.608696 0.878049
44 AMP MG 0.604396 0.891892
45 ACP 0.604167 0.907895
46 ATP 0.604167 0.906667
47 HEJ 0.604167 0.906667
48 50T 0.604167 0.87013
49 AYB 0.603448 0.86747
50 PR8 0.6 0.911392
51 9SN 0.598131 0.910256
52 AQP 0.597938 0.906667
53 PRX 0.597938 0.858974
54 5FA 0.597938 0.906667
55 ANP 0.59596 0.883117
56 1ZZ 0.59434 0.853659
57 TXA 0.59434 0.921053
58 B5M 0.592593 0.934211
59 AD9 0.591837 0.883117
60 AGS 0.591837 0.860759
61 ABM 0.591398 0.881579
62 45A 0.591398 0.881579
63 YLY 0.581967 0.86747
64 ACQ 0.58 0.907895
65 3OD 0.579439 0.933333
66 A12 0.578947 0.896104
67 AP2 0.578947 0.896104
68 B5Y 0.577982 0.934211
69 AU1 0.57732 0.883117
70 9ZD 0.576923 0.897436
71 9ZA 0.576923 0.897436
72 OZV 0.576923 0.906667
73 OAD 0.575472 0.933333
74 XAH 0.572727 0.876543
75 A1R 0.571429 0.897436
76 SRA 0.569892 0.858974
77 ATF 0.568627 0.871795
78 4UV 0.567568 0.934211
79 DAL AMP 0.567308 0.92
80 GAP 0.564356 0.907895
81 6YZ 0.563107 0.907895
82 LAQ 0.561404 0.853659
83 ADV 0.56 0.921053
84 RBY 0.56 0.921053
85 V2G 0.558824 0.910256
86 HQG 0.557692 0.92
87 N0B 0.555556 0.901235
88 A22 0.552381 0.92
89 JNT 0.551402 0.907895
90 ADP MG 0.55102 0.905405
91 SON 0.55102 0.946667
92 ADP BEF 0.55102 0.905405
93 APC 0.55 0.896104
94 TAT 0.54902 0.871795
95 T99 0.54902 0.871795
96 25A 0.54717 0.932432
97 5SV 0.54717 0.817073
98 9X8 0.546296 0.884615
99 4UU 0.54386 0.934211
100 ADQ 0.542056 0.933333
101 A3R 0.542056 0.897436
102 BEF ADP 0.539216 0.881579
103 DQV 0.53913 0.945946
104 DND 0.538462 0.946667
105 NAX 0.538462 0.911392
106 IOT 0.533333 0.86747
107 M24 0.531746 0.8875
108 YSA 0.530973 0.835294
109 ATP MG 0.529412 0.905405
110 ADP PO3 0.529412 0.905405
111 APC MG 0.529412 0.881579
112 AMP DBH 0.526316 0.883117
113 4UW 0.525424 0.898734
114 ANP MG 0.52381 0.894737
115 MAP 0.523364 0.860759
116 BIS 0.522523 0.85
117 TXE 0.521008 0.897436
118 80F 0.52 0.901235
119 25L 0.517857 0.92
120 48N 0.516949 0.910256
121 A5D 0.514563 0.779221
122 NAI 0.512605 0.897436
123 TXD 0.512605 0.897436
124 LMS 0.510417 0.797619
125 ALF ADP 0.509434 0.8375
126 VO4 ADP 0.509434 0.883117
127 KMQ 0.508772 0.896104
128 8PZ 0.508772 0.835294
129 G3A 0.508621 0.886076
130 F2R 0.508065 0.878049
131 SSA 0.504673 0.813953
132 MYR AMP 0.504425 0.831325
133 G5P 0.504274 0.886076
134 AFH 0.504274 0.898734
135 7MD 0.504274 0.9
136 ARG AMP 0.504274 0.865854
137 GA7 0.504274 0.896104
138 NAD 0.504 0.945946
139 BT5 0.5 0.86747
140 PAP 0.5 0.893333
141 AOC 0.5 0.789474
142 CNA 0.5 0.946667
143 6V0 0.5 0.886076
144 A3D 0.496063 0.933333
145 OMR 0.495868 0.843373
146 TSB 0.495413 0.790698
147 5CA 0.495413 0.813953
148 A5A 0.495327 0.8
149 D4F 0.492308 0.9
150 L3W 0.491803 0.896104
151 AP0 0.491803 0.8625
152 GTA 0.487395 0.853659
153 LSS 0.486486 0.795455
154 DSZ 0.486486 0.835294
155 VMS 0.486239 0.781609
156 54H 0.486239 0.781609
157 PPS 0.485981 0.797619
158 A3P 0.485149 0.905405
159 ZID 0.484848 0.933333
160 WSA 0.483607 0.845238
161 JB6 0.482456 0.897436
162 53H 0.481818 0.772727
163 G5A 0.481132 0.813953
164 5X8 0.480769 0.826667
165 5AS 0.480392 0.752809
166 AMP NAD 0.480315 0.945946
167 COD 0.480315 0.825581
168 139 0.48 0.8875
169 ADJ 0.48 0.865854
170 T5A 0.48 0.878049
171 NAD IBO 0.479675 0.932432
172 NAD TDB 0.479675 0.932432
173 LPA AMP 0.479339 0.831325
174 5CD 0.478261 0.773333
175 ADP BMA 0.477876 0.907895
176 LEU LMS 0.477876 0.784091
177 RAB 0.477778 0.786667
178 ADN 0.477778 0.786667
179 XYA 0.477778 0.786667
180 NAQ 0.477273 0.886076
181 DZD 0.476562 0.898734
182 2A5 0.47619 0.858974
183 UP5 0.47541 0.909091
184 TAD 0.475 0.875
185 KAA 0.473684 0.786517
186 GSU 0.473684 0.835294
187 52H 0.472727 0.772727
188 SA8 0.471698 0.765432
189 AF3 ADP 3PG 0.471545 0.875
190 ALF ADP 3PG 0.471545 0.875
191 ATP A 0.470085 0.918919
192 ATP A A A 0.470085 0.918919
193 NAE 0.469697 0.909091
194 3AM 0.469388 0.866667
195 8X1 0.468468 0.786517
196 4TC 0.467742 0.910256
197 UPA 0.467742 0.897436
198 7MC 0.467742 0.878049
199 5N5 0.467391 0.763158
200 SAI 0.46729 0.794872
201 SFG 0.466667 0.813333
202 A4P 0.464 0.835294
203 7D5 0.463918 0.820513
204 SMM 0.463636 0.741176
205 A4D 0.462366 0.763158
206 P5A 0.46087 0.777778
207 7D3 0.460784 0.822785
208 NSS 0.460177 0.813953
209 A2R 0.459459 0.92
210 AHZ 0.459016 0.831325
211 EEM 0.458716 0.746988
212 DTA 0.458333 0.779221
213 ATR 0.457944 0.88
214 NDC 0.457143 0.886076
215 7D4 0.457143 0.822785
216 9K8 0.456897 0.747253
217 NVA LMS 0.45614 0.786517
218 EAD 0.455882 0.8875
219 D3Y 0.455357 0.828947
220 KOY 0.455285 0.842105
221 AR6 AR6 0.454545 0.932432
222 B1U 0.453782 0.75
223 SAH 0.453704 0.805195
224 NDE 0.453237 0.921053
225 H1Q 0.45283 0.868421
226 SAM 0.449541 0.746988
227 J4G 0.448276 0.96
228 3NZ 0.448276 0.820513
229 649 0.448 0.797753
230 EP4 0.447917 0.725
231 NAJ PZO 0.44697 0.8625
232 BTX 0.446154 0.855422
233 0WD 0.446154 0.886076
234 6RE 0.445545 0.753086
235 3DH 0.444444 0.74359
236 OZP 0.443548 0.810127
237 62X 0.443478 0.72093
238 ITT 0.443396 0.855263
239 M2T 0.443299 0.707317
240 P1H 0.442857 0.865854
241 A2P 0.442308 0.891892
242 KB1 0.440678 0.777778
243 KXW 0.439024 0.7875
244 4YB 0.439024 0.837209
245 MTA 0.438776 0.74359
246 F2N 0.43871 0.827586
247 QXP 0.438596 0.758621
248 S7M 0.4375 0.746988
249 J7C 0.436893 0.7625
250 A3N 0.436893 0.734177
251 V3L 0.436364 0.932432
252 Q2V 0.434109 0.777778
253 A3S 0.433962 0.826667
254 6AD 0.432432 0.829268
255 NWW 0.431579 0.72973
256 ARU 0.431034 0.785714
257 QXG 0.42735 0.75
258 K15 0.42735 0.738095
259 JSQ 0.427273 0.860759
260 HFD 0.427273 0.860759
261 FB0 0.426573 0.797753
262 GEK 0.426087 0.797468
263 V47 0.424779 0.824324
264 Q2P 0.424242 0.75
265 NAJ PYZ 0.423358 0.821429
266 NPW 0.423077 0.9
267 IMO 0.423077 0.866667
268 0UM 0.422414 0.756098
269 DCA 0.422222 0.816092
270 Q34 0.421875 0.75
271 8Q2 0.421875 0.806818
272 FAQ 0.421769 0.818182
273 ZAS 0.421569 0.759494
274 K3K 0.421488 0.772152
275 FAJ 0.421384 0.86747
276 38V 0.42029 0.876543
277 NZQ 0.419847 0.898734
278 S4M 0.419048 0.681818
279 GJV 0.419048 0.743902
280 6MZ 0.419048 0.868421
281 FA9 0.417722 0.878049
282 NJP 0.416667 0.909091
283 2SA 0.415929 0.946667
284 2AM 0.415842 0.855263
285 NA7 0.415254 0.896104
286 A6D 0.415254 0.717647
287 MAO 0.415094 0.77381
288 K3E 0.414634 0.7625
289 O02 0.414414 0.8625
290 4TA 0.413534 0.865854
291 DSH 0.413462 0.740741
292 NEC 0.413462 0.717949
293 A3G 0.413462 0.815789
294 9JJ 0.412903 0.853659
295 DAT 0.412844 0.87013
296 A3T 0.412844 0.789474
297 CUU 0.412844 0.906667
298 R2V 0.411765 0.758621
299 ETB 0.411765 0.825581
300 ACO 0.411348 0.788889
301 7C5 0.41129 0.833333
302 Q2M 0.410853 0.746988
303 F0P 0.410853 0.810127
304 DTP 0.410714 0.87013
305 3AT 0.410714 0.906667
306 FNK 0.410596 0.818182
307 NO7 0.408696 0.848101
308 K2R 0.408333 0.92
309 A7D 0.407407 0.769231
310 COS 0.407143 0.797753
311 CAO 0.407143 0.788889
312 AAT 0.40708 0.722892
313 N6P 0.40678 0.878378
314 NAD BBN 0.406667 0.833333
315 LQJ 0.406504 0.906667
316 KYE 0.406504 0.75
317 EU9 0.40625 0.758621
318 ODP 0.406015 0.875
319 0T1 0.405797 0.816092
320 COA 0.405797 0.816092
321 BYC 0.405405 0.818182
322 OVE 0.403846 0.822785
323 AV2 0.403509 0.833333
324 V1N 0.403226 0.932432
325 6C6 0.401786 0.871795
326 6K6 0.401709 0.868421
327 AVV 0.401709 0.8625
328 NDP 0.401515 0.886076
329 FDA 0.401361 0.825581
330 NAD CJ3 0.401316 0.804598
331 BVT 0.40113 0.802198
332 NAP 0.4 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: FA5; Similar ligands found: 1
No: Ligand Similarity coefficient
1 TYR AMP 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R0M; Ligand: FA5; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4r0m.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 26.283
Pocket No.: 2; Query (leader) PDB : 4R0M; Ligand: FA5; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4r0m.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 26.283
2 5MSD BEZ 33.2815
3 5MSD AMP 33.2815
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