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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 1443 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 1205 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 1039 families.
1 4R0M - FA5 C19 H23 N6 O8 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FA5; Similar ligands found: 289
No: Ligand ECFP6 Tc MDL keys Tc
1 FA5 1 1
2 YAP 0.849462 0.986486
3 SRP 0.769231 0.972973
4 AMO 0.736842 0.972973
5 DLL 0.729167 0.972603
6 5AL 0.728261 0.945946
7 FYA 0.72449 0.945946
8 TYM 0.72381 1
9 LAD 0.714286 0.923077
10 NB8 0.707071 0.935065
11 ME8 0.707071 0.9
12 8QN 0.690722 0.945946
13 OOB 0.690722 0.972603
14 CA0 0.681319 0.933333
15 PAJ 0.666667 0.875
16 4AD 0.666667 0.96
17 A2D 0.644444 0.932432
18 YLP 0.642202 0.878049
19 PTJ 0.640777 0.886076
20 3UK 0.637255 0.959459
21 AN2 0.634409 0.894737
22 AT4 0.634409 0.871795
23 B5V 0.631068 0.946667
24 BA3 0.630435 0.932432
25 YLC 0.625 0.9
26 YLB 0.625 0.878049
27 AP5 0.623656 0.932432
28 B4P 0.623656 0.932432
29 ADP 0.623656 0.906667
30 WAQ 0.615385 0.922078
31 APR 0.614583 0.932432
32 AR6 0.614583 0.932432
33 00A 0.61165 0.922078
34 AHX 0.61165 0.910256
35 A 0.611111 0.905405
36 AMP 0.611111 0.905405
37 ADX 0.610526 0.819277
38 M33 0.610526 0.894737
39 YLA 0.608696 0.878049
40 ATP 0.604167 0.906667
41 50T 0.604167 0.87013
42 HEJ 0.604167 0.906667
43 ACP 0.604167 0.907895
44 AYB 0.603448 0.86747
45 PR8 0.6 0.911392
46 9SN 0.598131 0.910256
47 PRX 0.597938 0.858974
48 AQP 0.597938 0.906667
49 5FA 0.597938 0.906667
50 ANP 0.59596 0.883117
51 1ZZ 0.59434 0.853659
52 TXA 0.59434 0.921053
53 B5M 0.592593 0.934211
54 AGS 0.591837 0.860759
55 AD9 0.591837 0.883117
56 SAP 0.591837 0.860759
57 ABM 0.591398 0.881579
58 YLY 0.581967 0.86747
59 ACQ 0.58 0.907895
60 3OD 0.579439 0.933333
61 AP2 0.578947 0.896104
62 A12 0.578947 0.896104
63 B5Y 0.577982 0.934211
64 AU1 0.57732 0.883117
65 9ZA 0.576923 0.897436
66 9ZD 0.576923 0.897436
67 OAD 0.575472 0.933333
68 XAH 0.572727 0.876543
69 A1R 0.571429 0.897436
70 SRA 0.569892 0.858974
71 ATF 0.568627 0.871795
72 4UV 0.567568 0.934211
73 TYR AMP 0.567568 0.96
74 DAL AMP 0.567308 0.92
75 GAP 0.564356 0.907895
76 6YZ 0.563107 0.907895
77 LAQ 0.561404 0.853659
78 RBY 0.56 0.921053
79 ADV 0.56 0.921053
80 N0B 0.555556 0.901235
81 A22 0.552381 0.92
82 SON 0.55102 0.946667
83 APC 0.55 0.896104
84 TAT 0.54902 0.871795
85 T99 0.54902 0.871795
86 5SV 0.54717 0.817073
87 25A 0.54717 0.932432
88 9X8 0.546296 0.884615
89 4UU 0.54386 0.934211
90 ADQ 0.542056 0.933333
91 A3R 0.542056 0.897436
92 DQV 0.53913 0.945946
93 NXX 0.538462 0.946667
94 DND 0.538462 0.946667
95 NAX 0.538462 0.911392
96 IOT 0.533333 0.86747
97 M24 0.531746 0.8875
98 YSA 0.530973 0.835294
99 ADP PO3 0.529412 0.905405
100 AMP DBH 0.526316 0.883117
101 4UW 0.525424 0.898734
102 MAP 0.523364 0.860759
103 BIS 0.522523 0.85
104 TXE 0.521008 0.897436
105 80F 0.52 0.901235
106 25L 0.517857 0.92
107 48N 0.516949 0.910256
108 A5D 0.514563 0.779221
109 TXD 0.512605 0.897436
110 NAI 0.512605 0.897436
111 LMS 0.510417 0.797619
112 ADP ALF 0.509434 0.8375
113 ALF ADP 0.509434 0.8375
114 8PZ 0.508772 0.835294
115 G3A 0.508621 0.886076
116 F2R 0.508065 0.878049
117 VO4 ADP 0.504673 0.894737
118 SSA 0.504673 0.813953
119 ADP VO4 0.504673 0.894737
120 MYR AMP 0.504425 0.831325
121 GA7 0.504274 0.896104
122 G5P 0.504274 0.886076
123 7MD 0.504274 0.9
124 AFH 0.504274 0.898734
125 ARG AMP 0.504274 0.865854
126 NAD 0.504 0.945946
127 CNA 0.5 0.946667
128 AOC 0.5 0.789474
129 6V0 0.5 0.886076
130 BT5 0.5 0.86747
131 PAP 0.5 0.893333
132 A3D 0.496063 0.933333
133 OMR 0.495868 0.843373
134 TSB 0.495413 0.790698
135 5CA 0.495413 0.813953
136 A5A 0.495327 0.8
137 AP0 0.491803 0.8625
138 GTA 0.487395 0.853659
139 A A 0.486726 0.906667
140 LSS 0.486486 0.795455
141 DSZ 0.486486 0.835294
142 VMS 0.486239 0.781609
143 54H 0.486239 0.781609
144 PPS 0.485981 0.797619
145 A3P 0.485149 0.905405
146 ZID 0.484848 0.933333
147 WSA 0.483607 0.845238
148 JB6 0.482456 0.897436
149 53H 0.481818 0.772727
150 G5A 0.481132 0.813953
151 5X8 0.480769 0.826667
152 5AS 0.480392 0.752809
153 COD 0.480315 0.825581
154 AMP NAD 0.480315 0.945946
155 ADJ 0.48 0.865854
156 139 0.48 0.8875
157 T5A 0.48 0.878049
158 LPA AMP 0.479339 0.831325
159 5CD 0.478261 0.773333
160 ADP BMA 0.477876 0.907895
161 ADN 0.477778 0.786667
162 XYA 0.477778 0.786667
163 RAB 0.477778 0.786667
164 NAQ 0.477273 0.886076
165 DZD 0.476562 0.898734
166 2A5 0.47619 0.858974
167 UP5 0.47541 0.909091
168 TAD 0.475 0.875
169 GSU 0.473684 0.835294
170 KAA 0.473684 0.786517
171 52H 0.472727 0.772727
172 SA8 0.471698 0.765432
173 AF3 ADP 3PG 0.471545 0.875
174 ATP A A A 0.470085 0.918919
175 NAE 0.469697 0.909091
176 3AM 0.469388 0.866667
177 8X1 0.468468 0.786517
178 UPA 0.467742 0.897436
179 4TC 0.467742 0.910256
180 7MC 0.467742 0.878049
181 5N5 0.467391 0.763158
182 SAI 0.46729 0.794872
183 SFG 0.466667 0.813333
184 A4P 0.464 0.835294
185 7D5 0.463918 0.820513
186 SMM 0.463636 0.741176
187 A4D 0.462366 0.763158
188 P5A 0.46087 0.777778
189 7D3 0.460784 0.822785
190 NSS 0.460177 0.813953
191 A2R 0.459459 0.92
192 AHZ 0.459016 0.831325
193 EEM 0.458716 0.746988
194 DTA 0.458333 0.779221
195 ATR 0.457944 0.88
196 NDC 0.457143 0.886076
197 7D4 0.457143 0.822785
198 9K8 0.456897 0.747253
199 NVA LMS 0.45614 0.786517
200 EAD 0.455882 0.8875
201 D3Y 0.455357 0.828947
202 AR6 AR6 0.454545 0.932432
203 SAH 0.453704 0.805195
204 NDE 0.453237 0.921053
205 LEU LMS 0.452174 0.786517
206 SAM 0.449541 0.746988
207 3NZ 0.448276 0.820513
208 649 0.448 0.797753
209 EP4 0.447917 0.725
210 NAJ PZO 0.44697 0.8625
211 BTX 0.446154 0.855422
212 0WD 0.446154 0.886076
213 6RE 0.445545 0.753086
214 3DH 0.444444 0.74359
215 62X 0.443478 0.72093
216 ITT 0.443396 0.855263
217 M2T 0.443299 0.707317
218 P1H 0.442857 0.865854
219 A2P 0.442308 0.891892
220 KB1 0.440678 0.777778
221 4YB 0.439024 0.837209
222 MTA 0.438776 0.74359
223 F2N 0.43871 0.827586
224 S7M 0.4375 0.746988
225 J7C 0.436893 0.7625
226 A3N 0.436893 0.734177
227 V3L 0.436364 0.932432
228 A3S 0.433962 0.826667
229 6AD 0.432432 0.829268
230 ARU 0.431034 0.785714
231 K15 0.42735 0.738095
232 HFD 0.427273 0.860759
233 FB0 0.426573 0.797753
234 GEK 0.426087 0.797468
235 G A A A 0.424242 0.8625
236 A G 0.424242 0.873418
237 NAJ PYZ 0.423358 0.821429
238 NPW 0.423077 0.9
239 IMO 0.423077 0.866667
240 0UM 0.422414 0.756098
241 DCA 0.422222 0.816092
242 8Q2 0.421875 0.806818
243 FAQ 0.421769 0.818182
244 ZAS 0.421569 0.759494
245 U A G G 0.421053 0.873418
246 NZQ 0.419847 0.898734
247 S4M 0.419048 0.681818
248 GJV 0.419048 0.743902
249 FA9 0.417722 0.878049
250 NJP 0.416667 0.909091
251 2SA 0.415929 0.946667
252 2AM 0.415842 0.855263
253 NA7 0.415254 0.896104
254 A6D 0.415254 0.717647
255 MAO 0.415094 0.77381
256 4TA 0.413534 0.865854
257 DSH 0.413462 0.740741
258 A3G 0.413462 0.815789
259 NEC 0.413462 0.717949
260 9JJ 0.412903 0.853659
261 A3T 0.412844 0.789474
262 DAT 0.412844 0.87013
263 ETB 0.411765 0.825581
264 ACO 0.411348 0.788889
265 7C5 0.41129 0.833333
266 F0P 0.410853 0.810127
267 3AT 0.410714 0.906667
268 DTP 0.410714 0.87013
269 FNK 0.410596 0.818182
270 A7D 0.407407 0.769231
271 COS 0.407143 0.797753
272 CAO 0.407143 0.788889
273 AAT 0.40708 0.722892
274 N6P 0.40678 0.878378
275 ODP 0.406015 0.875
276 0T1 0.405797 0.816092
277 COA 0.405797 0.816092
278 BYC 0.405405 0.818182
279 OVE 0.403846 0.822785
280 AV2 0.403509 0.833333
281 A A A 0.403361 0.894737
282 V1N 0.403226 0.932432
283 6C6 0.401786 0.871795
284 6K6 0.401709 0.868421
285 AVV 0.401709 0.8625
286 NDP 0.401515 0.886076
287 FDA 0.401361 0.825581
288 BVT 0.40113 0.802198
289 NAP 0.4 0.933333
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: 96
This union binding pocket(no: 1) in the query (biounit: 4r0m.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4EPM AMP 1.72117
2 4JUI EGR 1.91489
3 4FRZ ADP 2.07254
4 1TL2 NDG 2.11864
5 2OO0 PLP 2.12314
6 3COB ADP 2.16802
7 4TQK NAG 2.21675
8 2VVG ADP 2.28571
9 1P7T PYR 2.48834
10 2XN2 GLA 2.79938
11 5C9P FUC 2.88714
12 1SJD NPG 2.98913
13 5MUL BDP 3.01624
14 4OFJ HIS 3.11042
15 4DC2 ADE 3.53535
16 4ZGR NGA GAL 3.64372
17 5OKT 9XK 3.82166
18 6C0B PAM 3.84615
19 2XT3 ADP 4.06977
20 2YFO GAL 4.19907
21 2YFO GLA 4.19907
22 5Z54 0HZ 4.19907
23 2G50 ALA 4.33962
24 4YEF 4CQ 4.49438
25 5W5R PYR 4.54545
26 4YJK URA 4.7619
27 2QLU ADE 4.77707
28 3LL5 IP8 4.81928
29 1W55 C 4.85175
30 5KOD AMP 4.90196
31 4OB6 S2T 4.98534
32 3OID TCL 5.03876
33 2VVM PRO 5.25253
34 4Z87 GDP 5.33333
35 1H8S AIC 5.44323
36 1T5C ADP 5.44413
37 2NCD ADP 5.47619
38 3KIF GDL 5.66038
39 3H4S ADP 5.92593
40 2JFQ DGL 5.94406
41 2YKL NLD 6.01852
42 1BG2 ADP 6.15385
43 2GZM DGL 6.36704
44 2XCU C5P 6.41711
45 2DWU DGL 6.52174
46 3AKI AH8 6.83761
47 3WQT ANP 6.84292
48 2Y4O DLL 6.99844
49 1VRP IOM 8.13648
50 1BW9 PPY 8.14607
51 1C1X HFA 8.16901
52 1ZUW DGL 8.45588
53 4CNE SAH 12.3596
54 2V7B BEZ 14.1524
55 5MST FUM 18.507
56 5MST AMP 18.507
57 2V7Q ADP 20
58 2AF6 BRU 20.155
59 5C5H 4YB 22.0751
60 3CW9 AMP 23.4127
61 3CW9 01A 23.4127
62 5OE4 3UK 24.3243
63 3NYQ MCA 24.7278
64 3NYQ AMP 24.7278
65 1RY2 AMP 25.3499
66 5IE3 AMP 25.5054
67 5IE3 OXD 25.5054
68 4GR5 APC 28.0702
69 4OXI GAP 29.6875
70 3O84 HTJ 30.1471
71 1AMU AMP 30.373
72 4DG8 AMP 30.8065
73 1PG4 COA 32.0373
74 1PG4 PRX 32.0373
75 3IES M24 32.1234
76 3DHV DAL AMP 32.2266
77 2D1S SLU 33.2117
78 5MSD BEZ 33.2815
79 5MSD AMP 33.2815
80 4GXQ ATP 33.3992
81 4FUT ATP 33.5984
82 3KXW 1ZZ 35.4237
83 5BSR COA 35.7934
84 5BSR AMP 35.7934
85 5D6J ATP 36.1905
86 5X8G S0N 37.732
87 5HM3 649 37.7916
88 5WM2 AMP 37.9433
89 5WM2 SAL 37.9433
90 5EY9 5SV 38.6328
91 3C5E ATP 39.6491
92 4RLQ 3SK 39.8844
93 5N81 8Q2 40.0468
94 1MDB AMP DBH 40.4453
95 1V25 ANP 42.5139
96 3E7W AMP 47.3581
Pocket No.: 2; Query (leader) PDB : 4R0M; Ligand: FA5; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4r0m.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2X1L ADN 2.17729
2 2UVO NAG 2.33918
3 5H4S RAM 2.46479
4 5NXX 3Q7 2.61194
5 1FIW PBZ 2.75862
6 1RJW ETF 2.94985
7 6F5W KG1 2.98103
8 2RDG NDG FUC SIA GAL 3.06122
9 1XF1 CIT 3.7325
10 1ZGS XMM 4.47427
11 3B2Q AES 4.47761
12 4CFT H4B 4.51467
13 5OKG BG6 5.15464
14 1F9V ADP 5.76369
15 2C3W GLC GLC GLC GLC 5.88235
16 5AOV GLV 9.82143
17 6DZN AE3 12.8319
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