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 1256 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 1068 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 922 families.
1 4R0M - FA5 C19 H23 N6 O8 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FA5; Similar ligands found: 275
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 ME8 0.707071 0.9
11 NB8 0.707071 0.935065
12 OOB 0.690722 0.972603
13 8QN 0.690722 0.945946
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 BA3 0.630435 0.932432
23 YLB 0.625 0.878049
24 YLC 0.625 0.9
25 ADP 0.623656 0.906667
26 B4P 0.623656 0.932432
27 AP5 0.623656 0.932432
28 WAQ 0.615385 0.922078
29 APR 0.614583 0.932432
30 AR6 0.614583 0.932432
31 AHX 0.61165 0.910256
32 00A 0.61165 0.922078
33 AMP 0.611111 0.905405
34 A 0.611111 0.905405
35 M33 0.610526 0.894737
36 ADX 0.610526 0.819277
37 YLA 0.608696 0.878049
38 50T 0.604167 0.87013
39 ATP 0.604167 0.906667
40 ACP 0.604167 0.907895
41 AYB 0.603448 0.86747
42 PR8 0.6 0.911392
43 9SN 0.598131 0.910256
44 5FA 0.597938 0.906667
45 AQP 0.597938 0.906667
46 PRX 0.597938 0.858974
47 AMP MG 0.597826 0.857143
48 ANP 0.59596 0.883117
49 1ZZ 0.59434 0.853659
50 TXA 0.59434 0.921053
51 AGS 0.591837 0.860759
52 AD9 0.591837 0.883117
53 SAP 0.591837 0.860759
54 ABM 0.591398 0.881579
55 YLY 0.581967 0.86747
56 ACQ 0.58 0.907895
57 3OD 0.579439 0.933333
58 AP2 0.578947 0.896104
59 A12 0.578947 0.896104
60 AU1 0.57732 0.883117
61 OAD 0.575472 0.933333
62 TYR AMP 0.572727 0.946667
63 XAH 0.572727 0.876543
64 A1R 0.571429 0.897436
65 SRA 0.569892 0.858974
66 ATF 0.568627 0.871795
67 4UV 0.567568 0.934211
68 DAL AMP 0.567308 0.92
69 GAP 0.564356 0.907895
70 LAQ 0.561404 0.853659
71 ADV 0.56 0.921053
72 RBY 0.56 0.921053
73 N0B 0.555556 0.901235
74 A22 0.552381 0.92
75 SON 0.55102 0.946667
76 APC 0.55 0.896104
77 TAT 0.54902 0.871795
78 5SV 0.54717 0.817073
79 25A 0.54717 0.932432
80 ADP MG 0.545455 0.87013
81 4UU 0.54386 0.934211
82 ADQ 0.542056 0.933333
83 ADP BEF 0.54 0.848101
84 BEF ADP 0.54 0.848101
85 NAX 0.538462 0.911392
86 NXX 0.538462 0.946667
87 DND 0.538462 0.946667
88 IOT 0.533333 0.86747
89 M24 0.531746 0.8875
90 YSA 0.530973 0.835294
91 ADP PO3 0.529412 0.905405
92 AMP DBH 0.526316 0.883117
93 4UW 0.525424 0.898734
94 ATP MG 0.524272 0.87013
95 MAP 0.523364 0.860759
96 BIS 0.522523 0.85
97 TXE 0.521008 0.897436
98 ANP MG 0.518868 0.860759
99 25L 0.517857 0.92
100 48N 0.516949 0.910256
101 A5D 0.514563 0.779221
102 TXD 0.512605 0.897436
103 NAI 0.512605 0.897436
104 ADP ALF 0.509434 0.8375
105 ALF ADP 0.509434 0.8375
106 G3A 0.508621 0.886076
107 ADP VO4 0.504673 0.894737
108 SSA 0.504673 0.813953
109 VO4 ADP 0.504673 0.894737
110 MYR AMP 0.504425 0.831325
111 AFH 0.504274 0.898734
112 7MD 0.504274 0.9
113 G5P 0.504274 0.886076
114 NAD 0.504 0.945946
115 CNA 0.5 0.946667
116 AOC 0.5 0.789474
117 6V0 0.5 0.886076
118 BT5 0.5 0.86747
119 PAP 0.5 0.893333
120 A3D 0.496063 0.933333
121 OMR 0.495868 0.843373
122 ARG AMP 0.495798 0.865854
123 5CA 0.495413 0.813953
124 TSB 0.495413 0.790698
125 A5A 0.495327 0.8
126 AP0 0.491803 0.8625
127 GTA 0.487395 0.853659
128 A A 0.486726 0.906667
129 DSZ 0.486486 0.835294
130 LSS 0.486486 0.795455
131 VMS 0.486239 0.781609
132 54H 0.486239 0.781609
133 PPS 0.485981 0.797619
134 A3P 0.485149 0.905405
135 ZID 0.484848 0.933333
136 WSA 0.483607 0.845238
137 JB6 0.482456 0.897436
138 53H 0.481818 0.772727
139 G5A 0.481132 0.813953
140 5X8 0.480769 0.826667
141 5AS 0.480392 0.752809
142 COD 0.480315 0.825581
143 139 0.48 0.8875
144 ADJ 0.48 0.865854
145 T5A 0.48 0.878049
146 LPA AMP 0.479339 0.831325
147 5CD 0.478261 0.773333
148 ADP BMA 0.477876 0.907895
149 XYA 0.477778 0.786667
150 ADN 0.477778 0.786667
151 RAB 0.477778 0.786667
152 NAQ 0.477273 0.886076
153 DZD 0.476562 0.898734
154 2A5 0.47619 0.858974
155 UP5 0.47541 0.909091
156 TAD 0.475 0.875
157 KAA 0.473684 0.786517
158 GSU 0.473684 0.835294
159 52H 0.472727 0.772727
160 NAD IBO 0.472441 0.884615
161 SA8 0.471698 0.765432
162 AF3 ADP 3PG 0.471545 0.875
163 LA8 ALF 3PG 0.471545 0.875
164 ALF ADP 3PG 0.471545 0.875
165 ATP A A A 0.470085 0.918919
166 NAE 0.469697 0.909091
167 3AM 0.469388 0.866667
168 4TC 0.467742 0.910256
169 UPA 0.467742 0.897436
170 7MC 0.467742 0.878049
171 5N5 0.467391 0.763158
172 SAI 0.46729 0.794872
173 SFG 0.466667 0.813333
174 A4P 0.464 0.835294
175 7D5 0.463918 0.820513
176 SMM 0.463636 0.741176
177 A4D 0.462366 0.763158
178 P5A 0.46087 0.777778
179 7D3 0.460784 0.822785
180 NSS 0.460177 0.813953
181 A2R 0.459459 0.92
182 AHZ 0.459016 0.831325
183 EEM 0.458716 0.746988
184 DTA 0.458333 0.779221
185 ATR 0.457944 0.88
186 7D4 0.457143 0.822785
187 NDC 0.457143 0.886076
188 NVA LMS 0.45614 0.775281
189 EAD 0.455882 0.8875
190 D3Y 0.455357 0.828947
191 AR6 AR6 0.454545 0.932432
192 SAH 0.453704 0.805195
193 NDE 0.453237 0.921053
194 LEU LMS 0.452174 0.775281
195 AMP NAD 0.451852 0.921053
196 SAM 0.449541 0.746988
197 3NZ 0.448276 0.820513
198 649 0.448 0.797753
199 EP4 0.447917 0.725
200 NAJ PZO 0.44697 0.8625
201 0WD 0.446154 0.886076
202 BTX 0.446154 0.855422
203 6RE 0.445545 0.753086
204 3DH 0.444444 0.74359
205 NAJ PYZ 0.444444 0.864198
206 62X 0.443478 0.72093
207 ITT 0.443396 0.855263
208 M2T 0.443299 0.707317
209 P1H 0.442857 0.865854
210 A2P 0.442308 0.891892
211 KB1 0.440678 0.777778
212 4YB 0.439024 0.837209
213 MTA 0.438776 0.74359
214 F2N 0.43871 0.827586
215 S7M 0.4375 0.746988
216 A3N 0.436893 0.734177
217 J7C 0.436893 0.7625
218 V3L 0.436364 0.932432
219 A3S 0.433962 0.826667
220 6AD 0.432432 0.829268
221 ARU 0.431034 0.785714
222 K15 0.42735 0.738095
223 FB0 0.426573 0.797753
224 GEK 0.426087 0.797468
225 G A A A 0.424242 0.8625
226 NPW 0.423077 0.9
227 IMO 0.423077 0.866667
228 0UM 0.422414 0.756098
229 DCA 0.422222 0.816092
230 FAQ 0.421769 0.818182
231 ZAS 0.421569 0.759494
232 U A G G 0.421053 0.873418
233 NZQ 0.419847 0.898734
234 GJV 0.419048 0.743902
235 S4M 0.419048 0.681818
236 FA9 0.417722 0.878049
237 NJP 0.416667 0.909091
238 2SA 0.415929 0.946667
239 2AM 0.415842 0.855263
240 A6D 0.415254 0.717647
241 NA7 0.415254 0.896104
242 MAO 0.415094 0.77381
243 4TA 0.413534 0.865854
244 NEC 0.413462 0.717949
245 A3G 0.413462 0.815789
246 DSH 0.413462 0.740741
247 DAT 0.412844 0.87013
248 A3T 0.412844 0.789474
249 ETB 0.411765 0.825581
250 ACO 0.411348 0.788889
251 7C5 0.41129 0.833333
252 DTP 0.410714 0.87013
253 3AT 0.410714 0.906667
254 FNK 0.410596 0.818182
255 A7D 0.407407 0.769231
256 COS 0.407143 0.797753
257 CAO 0.407143 0.788889
258 AAT 0.40708 0.722892
259 N6P 0.40678 0.878378
260 NAD BBN 0.406667 0.833333
261 ODP 0.406015 0.875
262 COA 0.405797 0.816092
263 0T1 0.405797 0.816092
264 BYC 0.405405 0.818182
265 OVE 0.403846 0.822785
266 AV2 0.403509 0.833333
267 A A A 0.403361 0.894737
268 V1N 0.403226 0.932432
269 6C6 0.401786 0.871795
270 AVV 0.401709 0.8625
271 6K6 0.401709 0.868421
272 NDP 0.401515 0.886076
273 FDA 0.401361 0.825581
274 NAD CJ3 0.401316 0.804598
275 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: 66
This union binding pocket(no: 1) in the query (biounit: 4r0m.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EPM AMP 0.002886 0.41526 1.72117
2 4JUI EGR 0.03825 0.40217 1.91489
3 2OO0 PLP 0.01456 0.40389 2.12314
4 2VVG ADP 0.01287 0.42056 2.28571
5 1P7T PYR 0.03994 0.4099 2.48834
6 5MUL BDP 0.03521 0.40496 3.01624
7 4OFJ HIS 0.02275 0.40914 3.11042
8 4ZGR NGA GAL 0.02861 0.40612 3.64372
9 2XT3 ADP 0.02493 0.40795 4.06977
10 4YEF 4CQ 0.0153 0.41766 4.49438
11 4YJK URA 0.03737 0.40285 4.7619
12 2QLU ADE 0.01965 0.41331 4.77707
13 3LL5 IP8 0.01289 0.4248 4.81928
14 5KOD AMP 0.0001586 0.50086 4.90196
15 3OID TCL 0.03961 0.40051 5.03876
16 2VVM PRO 0.02435 0.40822 5.25253
17 1H8S AIC 0.01053 0.42637 5.44323
18 1T5C ADP 0.02373 0.40954 5.44413
19 3H4S ADP 0.03216 0.4024 5.92593
20 2JFQ DGL 0.02773 0.40088 5.94406
21 2YKL NLD 0.01425 0.41152 6.01852
22 2GZM DGL 0.03125 0.40199 6.36704
23 2DWU DGL 0.0309 0.40225 6.52174
24 3WQT ANP 0.00609 0.40786 6.84292
25 2Y4O DLL 0.0000001812 0.5884 6.99844
26 2Y4N DLL 0.0000002077 0.55083 7.09382
27 2Y4N PAC 0.00001544 0.51905 7.09382
28 1VRP IOM 0.02878 0.4059 8.13648
29 1C1X HFA 0.01969 0.40462 8.16901
30 5MST AMP 0.00000001748 0.66146 18.507
31 5MST FUM 0.0000001308 0.58787 18.507
32 2AF6 BRU 0.02701 0.41207 20.155
33 5C5H 4YB 0.00000002853 0.60166 22.0751
34 3CW9 AMP 0.0000002128 0.62079 23.4127
35 5OE4 3UK 0.0000002575 0.59516 24.3243
36 3NYQ MCA 0.000004597 0.48075 24.7278
37 3NYQ AMP 0.000005249 0.47334 24.7278
38 1RY2 AMP 0.01241 0.40701 25.3499
39 5IE3 OXD 0.00000001412 0.6186 25.5054
40 5IE3 AMP 0.00000001412 0.6186 25.5054
41 4GR5 APC 0.0000277 0.5369 28.0702
42 4OXI GAP 0.0000003379 0.52963 29.6875
43 3O84 HTJ 0.00001089 0.5055 30.1471
44 1AMU AMP 0.0000000797 0.64874 30.373
45 4DG8 AMP 0.00004778 0.51955 30.8065
46 1PG4 COA 0.0000005768 0.44388 32.0373
47 1PG4 PRX 0.0000005768 0.44388 32.0373
48 3IES M24 0.0000000385 0.61228 32.1234
49 3DHV DAL AMP 0.00000002371 0.6395 32.2266
50 2D1S SLU 0.00000001975 0.57958 33.2117
51 5MSD BEZ 0.0000000002155 0.7365 33.2815
52 5MSD AMP 0.000000001344 0.7312 33.2815
53 4GXQ ATP 0.000002054 0.55656 33.3992
54 4FUT ATP 0.000004689 0.54708 33.5984
55 3KXW 1ZZ 0.00000002415 0.60448 35.4237
56 5BSR AMP 0.00000005061 0.49183 35.7934
57 5BSR COA 0.0000001305 0.42925 35.7934
58 5D6J ATP 0.000004172 0.55548 36.1905
59 5X8G S0N 0.00000002505 0.466 37.732
60 5HM3 649 0.00000004078 0.56723 37.7916
61 5EY9 5SV 0.00000005472 0.59679 38.6328
62 3C5E ATP 0.000003352 0.40718 39.6491
63 4RLQ 3SK 0.000007137 0.44063 39.8844
64 1MDB AMP DBH 0.00000005146 0.63265 40.4453
65 1V25 ANP 0.0000001536 0.52083 42.5139
66 3E7W AMP 0.0001053 0.50932 47.3581
Pocket No.: 2; Query (leader) PDB : 4R0M; Ligand: FA5; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4r0m.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X1L ADN 0.02276 0.40777 2.17729
2 2UVO NAG 0.02588 0.40867 2.33918
3 2RDG NDG FUC SIA GAL 0.03507 0.40356 3.06122
4 3B2Q AES 0.04632 0.40307 4.47761
5 4CFT H4B 0.04536 0.4 4.51467
6 1F9V ADP 0.03214 0.40519 5.76369
7 2C3W GLC GLC GLC GLC 0.02649 0.40717 5.88235
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