Receptor
PDB id Resolution Class Description Source Keywords
5BSU 1.75 Å EC: 6.2.1.12 CRYSTAL STRUCTURE OF 4-COUMARATE:COA LIGASE COMPLEXED WITH C ADENYLATE NICOTIANA TABACUM 4-COUMARATE:COA LIGASE LIGASE
Ref.: STRUCTURAL BASIS FOR SPECIFICITY AND FLEXIBILITY IN 4-COUMARATE:COA LIGASE. STRUCTURE V. 23 2032 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4UV A:601;
 Valid;
 none;
 submit data
507.347 C19 H18 N5 O10 P c1nc(...
MG A:603;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
GOL A:602;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BSR 1.5 Å EC: 6.2.1.12 CRYSTAL STRUCTURE OF 4-COUMARATE:COA LIGASE COMPLEXED WITH A MONOPHOSPHATE AND COENZYME A NICOTIANA TABACUM 4-COUMARATE:COA LIGASE LIGASE
Ref.: STRUCTURAL BASIS FOR SPECIFICITY AND FLEXIBILITY IN 4-COUMARATE:COA LIGASE. STRUCTURE V. 23 2032 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BSV - 4UW C20 H22 N5 O10 P COC1=CC(=C....
2 5BSW - 4UW C20 H22 N5 O10 P COC1=CC(=C....
3 5BST - 4UU C19 H20 N5 O9 P c1nc(c2c(n....
4 5BSU - 4UV C19 H18 N5 O10 P c1nc(c2c(n....
5 5BSM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5BSR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BSV - 4UW C20 H22 N5 O10 P COC1=CC(=C....
2 5BSW - 4UW C20 H22 N5 O10 P COC1=CC(=C....
3 5BST - 4UU C19 H20 N5 O9 P c1nc(c2c(n....
4 5BSU - 4UV C19 H18 N5 O10 P c1nc(c2c(n....
5 5BSM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5BSR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BSV - 4UW C20 H22 N5 O10 P COC1=CC(=C....
2 5BSW - 4UW C20 H22 N5 O10 P COC1=CC(=C....
3 5BST - 4UU C19 H20 N5 O9 P c1nc(c2c(n....
4 5BSU - 4UV C19 H18 N5 O10 P c1nc(c2c(n....
5 5BSM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5BSR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
8 6K4C - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
9 6K4D - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
10 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
11 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4UV; Similar ligands found: 285
No: Ligand ECFP6 Tc MDL keys Tc
1 4UV 1 1
2 4UU 0.762376 1
3 4UW 0.700935 0.961039
4 KG4 0.695652 0.921053
5 CA0 0.666667 0.921053
6 8LE 0.659794 0.897436
7 5AL 0.642857 0.933333
8 A2D 0.630435 0.92
9 8LH 0.63 0.909091
10 QA7 0.617647 0.897436
11 BA3 0.617021 0.92
12 SRP 0.613861 0.909091
13 8QN 0.61165 0.933333
14 OOB 0.61165 0.959459
15 AP5 0.610526 0.92
16 ADP 0.610526 0.894737
17 B4P 0.610526 0.92
18 AN2 0.604167 0.883117
19 AT4 0.604167 0.860759
20 PRX 0.602041 0.848101
21 8LQ 0.601942 0.909091
22 DLL 0.6 0.959459
23 ANP 0.6 0.871795
24 1ZZ 0.598131 0.843373
25 M33 0.597938 0.883117
26 ADX 0.597938 0.809524
27 A 0.597826 0.893333
28 AMP 0.597826 0.893333
29 AD9 0.59596 0.871795
30 3UK 0.59434 0.946667
31 50T 0.591837 0.858974
32 ACP 0.591837 0.871795
33 ATP 0.591837 0.894737
34 HEJ 0.591837 0.894737
35 4AD 0.590476 0.897436
36 AMO 0.590476 0.909091
37 PAJ 0.590476 0.864198
38 B5V 0.588785 0.934211
39 WAQ 0.588785 0.886076
40 AR6 0.585859 0.92
41 APR 0.585859 0.92
42 AQP 0.585859 0.894737
43 5FA 0.585859 0.894737
44 00A 0.584906 0.910256
45 ME8 0.583333 0.843373
46 AGS 0.58 0.85
47 ABM 0.578947 0.87013
48 45A 0.578947 0.87013
49 AMP MG 0.574468 0.88
50 LAD 0.574074 0.864198
51 PR8 0.574074 0.853659
52 ATF 0.572816 0.860759
53 TXA 0.568807 0.909091
54 PTJ 0.568807 0.875
55 NB8 0.568807 0.875
56 GAP 0.568627 0.896104
57 ACQ 0.568627 0.871795
58 FA5 0.567568 0.934211
59 AP2 0.56701 0.860759
60 A12 0.56701 0.860759
61 5SV 0.566038 0.807229
62 AU1 0.565657 0.871795
63 9SN 0.558559 0.898734
64 SRA 0.557895 0.848101
65 AHX 0.555556 0.851852
66 SON 0.555556 0.909091
67 B5M 0.553571 0.922078
68 B5Y 0.553571 0.922078
69 TAT 0.553398 0.860759
70 T99 0.553398 0.860759
71 6YZ 0.552381 0.871795
72 OZV 0.551402 0.894737
73 OAD 0.550459 0.921053
74 V2G 0.548077 0.875
75 HQG 0.54717 0.907895
76 A3R 0.546296 0.839506
77 ADQ 0.546296 0.921053
78 YLC 0.546219 0.865854
79 A22 0.542056 0.907895
80 3OD 0.540541 0.921053
81 BIS 0.540541 0.839506
82 ADP MG 0.54 0.893333
83 ADP BEF 0.54 0.893333
84 KMQ 0.539823 0.909091
85 APC 0.539216 0.860759
86 IOT 0.53719 0.813953
87 9ZD 0.537037 0.886076
88 9ZA 0.537037 0.886076
89 25A 0.537037 0.92
90 9X8 0.536364 0.873418
91 ADV 0.533981 0.884615
92 RBY 0.533981 0.884615
93 A1R 0.53211 0.839506
94 DQV 0.529915 0.933333
95 MAP 0.527778 0.85
96 DAL AMP 0.527778 0.907895
97 JNT 0.527273 0.871795
98 FYA 0.526786 0.883117
99 G3A 0.525862 0.875
100 LAQ 0.525424 0.843373
101 TYM 0.525 0.934211
102 MYR AMP 0.522124 0.821429
103 XAH 0.521739 0.821429
104 G5P 0.521368 0.875
105 YLP 0.521008 0.823529
106 ATP MG 0.519231 0.893333
107 APC MG 0.519231 0.87013
108 ADP PO3 0.519231 0.893333
109 GTA 0.516949 0.843373
110 UP5 0.516667 0.922078
111 BEF ADP 0.514286 0.87013
112 OMR 0.512397 0.833333
113 25L 0.508772 0.907895
114 48N 0.508333 0.875
115 UPA 0.508197 0.910256
116 4TC 0.508197 0.898734
117 YLB 0.508197 0.823529
118 139 0.508065 0.876543
119 6V0 0.504132 0.948052
120 NAX 0.504132 0.924051
121 ANP MG 0.5 0.883117
122 LMS 0.5 0.788235
123 VO4 ADP 0.5 0.871795
124 ALF ADP 0.5 0.82716
125 YLA 0.496 0.845238
126 L3W 0.495935 0.934211
127 GA7 0.495798 0.860759
128 AFH 0.495798 0.864198
129 BT5 0.492188 0.813953
130 AYB 0.492063 0.813953
131 CNA 0.492063 0.909091
132 A4P 0.491935 0.847059
133 NAI 0.491803 0.960526
134 TXD 0.491803 0.910256
135 DND 0.491803 0.934211
136 TXE 0.487805 0.910256
137 COD 0.484375 0.775281
138 T5A 0.484127 0.890244
139 RAB 0.483516 0.776316
140 ADN 0.483516 0.776316
141 XYA 0.483516 0.776316
142 ADP BMA 0.482456 0.896104
143 TAD 0.479339 0.841463
144 M24 0.477273 0.876543
145 F2R 0.476562 0.823529
146 AOC 0.475248 0.802632
147 ATP A 0.474576 0.906667
148 ATP A A A 0.474576 0.906667
149 NAD 0.472868 0.933333
150 A5A 0.472727 0.790698
151 G5A 0.472222 0.764045
152 5AS 0.471154 0.744444
153 ARG AMP 0.471074 0.811765
154 5CD 0.468085 0.763158
155 A4D 0.468085 0.753247
156 2A5 0.46729 0.825
157 N0B 0.466667 0.86747
158 YLY 0.466165 0.813953
159 80F 0.465649 0.91358
160 A3D 0.465649 0.921053
161 PAP 0.462963 0.881579
162 D4F 0.462687 0.865854
163 ITT 0.462264 0.844156
164 A3P 0.461538 0.893333
165 BTX 0.461538 0.802326
166 JB6 0.461538 0.8625
167 ADJ 0.460938 0.901235
168 AP0 0.460317 0.923077
169 TSB 0.460177 0.781609
170 5CA 0.460177 0.764045
171 LPA AMP 0.459677 0.821429
172 7MD 0.459016 0.843373
173 5N5 0.457447 0.753247
174 SSA 0.455357 0.764045
175 AMP DBH 0.454545 0.871795
176 NAE 0.451852 0.897436
177 AHZ 0.451613 0.821429
178 54H 0.451327 0.772727
179 VMS 0.451327 0.772727
180 52H 0.451327 0.764045
181 PPS 0.45045 0.788235
182 ATR 0.449541 0.868421
183 DTA 0.44898 0.769231
184 NAD TDB 0.448819 0.92
185 NAD IBO 0.448819 0.92
186 NAQ 0.448529 0.875
187 8X1 0.447368 0.73913
188 53H 0.447368 0.764045
189 AR6 AR6 0.447154 0.92
190 3AM 0.445545 0.855263
191 H1Q 0.444444 0.857143
192 MTA 0.444444 0.734177
193 5X8 0.444444 0.769231
194 J7C 0.442308 0.710843
195 A3N 0.442308 0.746835
196 ALF ADP 3PG 0.440945 0.841463
197 AF3 ADP 3PG 0.440945 0.841463
198 P5A 0.440678 0.731183
199 7D5 0.44 0.810127
200 DSZ 0.439655 0.784091
201 NSS 0.439655 0.764045
202 LSS 0.439655 0.747253
203 AMP NAD 0.439394 0.933333
204 EAD 0.438849 0.924051
205 EP4 0.438776 0.716049
206 A2R 0.438596 0.907895
207 7D3 0.438095 0.8125
208 7MC 0.4375 0.823529
209 6AD 0.4375 0.819277
210 9K8 0.436975 0.73913
211 6RE 0.436893 0.702381
212 DZD 0.43609 0.864198
213 NVA LMS 0.435897 0.73913
214 3DH 0.435644 0.734177
215 7D4 0.435185 0.8125
216 38V 0.434783 0.843373
217 ZID 0.434783 0.921053
218 M2T 0.434343 0.698795
219 A2P 0.433962 0.88
220 LEU LMS 0.432203 0.736264
221 NDC 0.430556 0.875
222 KAA 0.428571 0.73913
223 V3L 0.428571 0.92
224 IMO 0.428571 0.855263
225 GSU 0.428571 0.784091
226 NAJ PYZ 0.427536 0.878049
227 7C5 0.427419 0.822785
228 ZAS 0.427184 0.728395
229 P1H 0.426573 0.901235
230 8PZ 0.42623 0.784091
231 SFD 0.425676 0.721649
232 AAT 0.424779 0.714286
233 ARU 0.423729 0.776471
234 YSA 0.422764 0.784091
235 B1U 0.422764 0.741935
236 NWW 0.42268 0.72
237 AV2 0.421053 0.822785
238 FB0 0.42069 0.75
239 MAO 0.420561 0.724138
240 JSQ 0.419643 0.85
241 HFD 0.419643 0.85
242 NAJ PZO 0.419118 0.923077
243 649 0.418605 0.75
244 SFG 0.418182 0.75641
245 4TA 0.41791 0.878049
246 SMM 0.417391 0.693182
247 NDE 0.416667 0.909091
248 KOY 0.414062 0.831169
249 6FA 0.412162 0.823529
250 LQJ 0.41129 0.894737
251 6MZ 0.411215 0.857143
252 S4M 0.411215 0.637363
253 GJV 0.411215 0.694118
254 SA8 0.410714 0.714286
255 A5D 0.410714 0.769231
256 NAD BBN 0.410596 0.823529
257 ODP 0.410448 0.8875
258 4YB 0.409449 0.786517
259 NA7 0.408333 0.860759
260 2AM 0.407767 0.844156
261 WSA 0.407692 0.793103
262 0WD 0.407407 0.948052
263 SAI 0.40708 0.740741
264 SAH 0.40708 0.75
265 O02 0.40708 0.829268
266 QXP 0.40678 0.75
267 DSH 0.40566 0.690476
268 A3G 0.40566 0.759494
269 NEC 0.40566 0.708861
270 CUU 0.405405 0.87013
271 FDA 0.405405 0.837209
272 NAD CJ3 0.405229 0.795455
273 FNK 0.405229 0.808989
274 J4G 0.404959 0.897436
275 SAM 0.403509 0.697674
276 3AT 0.403509 0.87013
277 K3K 0.403226 0.78481
278 PUA 0.402878 0.864198
279 P5F 0.402516 0.827586
280 NO7 0.401709 0.860759
281 APU 0.401515 0.897436
282 NJP 0.4 0.897436
283 EEM 0.4 0.697674
284 N6P 0.4 0.866667
285 5AD 0.4 0.706667
Similar Ligands (3D)
Ligand no: 1; Ligand: 4UV; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TYR AMP 0.8713
2 SLU 0.8703
3 8Q2 0.8690
4 V1N 0.8674
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BSR; Ligand: COA; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5bsr.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 3NYQ MCA 37.0297
2 6IJB AMP 43.0427
3 6IJB A8C 43.0427
Pocket No.: 2; Query (leader) PDB : 5BSR; Ligand: AMP; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5bsr.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 43.0427
2 6IJB A8C 43.0427
APoc FAQ
Feedback