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 (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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4UV; Similar ligands found: 276
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 BA3 0.617021 0.92
11 SRP 0.613861 0.909091
12 8QN 0.61165 0.933333
13 OOB 0.61165 0.959459
14 B4P 0.610526 0.92
15 ADP 0.610526 0.894737
16 AP5 0.610526 0.92
17 AT4 0.604167 0.860759
18 AN2 0.604167 0.883117
19 PRX 0.602041 0.848101
20 8LQ 0.601942 0.909091
21 DLL 0.6 0.959459
22 ANP 0.6 0.871795
23 1ZZ 0.598131 0.843373
24 M33 0.597938 0.883117
25 ADX 0.597938 0.809524
26 AMP 0.597826 0.893333
27 A 0.597826 0.893333
28 AD9 0.59596 0.871795
29 3UK 0.59434 0.946667
30 50T 0.591837 0.858974
31 ACP 0.591837 0.871795
32 HEJ 0.591837 0.894737
33 ATP 0.591837 0.894737
34 PAJ 0.590476 0.864198
35 4AD 0.590476 0.897436
36 AMO 0.590476 0.909091
37 B5V 0.588785 0.934211
38 WAQ 0.588785 0.886076
39 AQP 0.585859 0.894737
40 5FA 0.585859 0.894737
41 APR 0.585859 0.92
42 AR6 0.585859 0.92
43 00A 0.584906 0.910256
44 ME8 0.583333 0.843373
45 SAP 0.58 0.85
46 AGS 0.58 0.85
47 ABM 0.578947 0.87013
48 45A 0.578947 0.87013
49 LAD 0.574074 0.864198
50 PR8 0.574074 0.853659
51 ATF 0.572816 0.860759
52 TXA 0.568807 0.909091
53 PTJ 0.568807 0.875
54 NB8 0.568807 0.875
55 ACQ 0.568627 0.871795
56 GAP 0.568627 0.896104
57 FA5 0.567568 0.934211
58 A12 0.56701 0.860759
59 AP2 0.56701 0.860759
60 5SV 0.566038 0.807229
61 AU1 0.565657 0.871795
62 9SN 0.558559 0.898734
63 SRA 0.557895 0.848101
64 SON 0.555556 0.909091
65 AHX 0.555556 0.851852
66 YAP 0.553571 0.922078
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 HQG 0.54717 0.907895
75 ADQ 0.546296 0.921053
76 A3R 0.546296 0.839506
77 YLC 0.546219 0.865854
78 A22 0.542056 0.907895
79 3OD 0.540541 0.921053
80 BIS 0.540541 0.839506
81 ADP MG 0.54 0.893333
82 APC 0.539216 0.860759
83 IOT 0.53719 0.813953
84 9ZD 0.537037 0.886076
85 25A 0.537037 0.92
86 9ZA 0.537037 0.886076
87 9X8 0.536364 0.873418
88 ADV 0.533981 0.884615
89 RBY 0.533981 0.884615
90 A1R 0.53211 0.839506
91 DQV 0.529915 0.933333
92 MAP 0.527778 0.85
93 DAL AMP 0.527778 0.907895
94 FYA 0.526786 0.883117
95 G3A 0.525862 0.875
96 LAQ 0.525424 0.843373
97 TYM 0.525 0.934211
98 MYR AMP 0.522124 0.821429
99 XAH 0.521739 0.821429
100 G5P 0.521368 0.875
101 YLP 0.521008 0.823529
102 ADP PO3 0.519231 0.893333
103 APC MG 0.519231 0.87013
104 ATP MG 0.519231 0.893333
105 GTA 0.516949 0.843373
106 UP5 0.516667 0.922078
107 OMR 0.512397 0.833333
108 VO4 ADP 0.509259 0.883117
109 ADP VO4 0.509259 0.883117
110 25L 0.508772 0.907895
111 48N 0.508333 0.875
112 YLB 0.508197 0.823529
113 UPA 0.508197 0.910256
114 4TC 0.508197 0.898734
115 139 0.508065 0.876543
116 NAX 0.504132 0.924051
117 6V0 0.504132 0.948052
118 ADP ALF 0.5 0.82716
119 LMS 0.5 0.788235
120 ALF ADP 0.5 0.82716
121 YLA 0.496 0.845238
122 GA7 0.495798 0.860759
123 AFH 0.495798 0.864198
124 BT5 0.492188 0.813953
125 CNA 0.492063 0.909091
126 AYB 0.492063 0.813953
127 A4P 0.491935 0.847059
128 NXX 0.491803 0.934211
129 DND 0.491803 0.934211
130 NAI 0.491803 0.960526
131 TXD 0.491803 0.910256
132 TXE 0.487805 0.910256
133 COD 0.484375 0.775281
134 T5A 0.484127 0.890244
135 ADN 0.483516 0.776316
136 RAB 0.483516 0.776316
137 XYA 0.483516 0.776316
138 ADP BMA 0.482456 0.896104
139 TAD 0.479339 0.841463
140 TYR AMP 0.478992 0.897436
141 A A 0.478261 0.894737
142 M24 0.477273 0.876543
143 F2R 0.476562 0.823529
144 AOC 0.475248 0.802632
145 ATP A 0.474576 0.906667
146 ATP A A A 0.474576 0.906667
147 NAD 0.472868 0.933333
148 A5A 0.472727 0.790698
149 G5A 0.472222 0.764045
150 5AS 0.471154 0.744444
151 ARG AMP 0.471074 0.811765
152 A4D 0.468085 0.753247
153 5CD 0.468085 0.763158
154 2A5 0.46729 0.825
155 N0B 0.466667 0.86747
156 YLY 0.466165 0.813953
157 80F 0.465649 0.91358
158 A3D 0.465649 0.921053
159 PAP 0.462963 0.881579
160 ITT 0.462264 0.844156
161 JB6 0.461538 0.8625
162 A3P 0.461538 0.893333
163 BTX 0.461538 0.802326
164 ADJ 0.460938 0.901235
165 AP0 0.460317 0.923077
166 5CA 0.460177 0.764045
167 TSB 0.460177 0.781609
168 LPA AMP 0.459677 0.821429
169 7MD 0.459016 0.843373
170 5N5 0.457447 0.753247
171 SSA 0.455357 0.764045
172 AMP DBH 0.454545 0.871795
173 NAE 0.451852 0.897436
174 AHZ 0.451613 0.821429
175 54H 0.451327 0.772727
176 52H 0.451327 0.764045
177 VMS 0.451327 0.772727
178 PPS 0.45045 0.788235
179 G A A A 0.450382 0.851852
180 ATR 0.449541 0.868421
181 DTA 0.44898 0.769231
182 NAQ 0.448529 0.875
183 8X1 0.447368 0.73913
184 53H 0.447368 0.764045
185 AR6 AR6 0.447154 0.92
186 3AM 0.445545 0.855263
187 MTA 0.444444 0.734177
188 5X8 0.444444 0.769231
189 H1Q 0.444444 0.857143
190 A3N 0.442308 0.746835
191 J7C 0.442308 0.710843
192 AF3 ADP 3PG 0.440945 0.841463
193 P5A 0.440678 0.731183
194 U A 0.440298 0.910256
195 7D5 0.44 0.810127
196 LSS 0.439655 0.747253
197 DSZ 0.439655 0.784091
198 NSS 0.439655 0.764045
199 AMP NAD 0.439394 0.933333
200 A G 0.439394 0.8625
201 EAD 0.438849 0.924051
202 EP4 0.438776 0.716049
203 A2R 0.438596 0.907895
204 7D3 0.438095 0.8125
205 7MC 0.4375 0.823529
206 6AD 0.4375 0.819277
207 9K8 0.436975 0.73913
208 6RE 0.436893 0.702381
209 DZD 0.43609 0.864198
210 U A G G 0.43609 0.8625
211 NVA LMS 0.435897 0.73913
212 3DH 0.435644 0.734177
213 7D4 0.435185 0.8125
214 ZID 0.434783 0.921053
215 M2T 0.434343 0.698795
216 A2P 0.433962 0.88
217 LEU LMS 0.432203 0.73913
218 NDC 0.430556 0.875
219 V3L 0.428571 0.92
220 IMO 0.428571 0.855263
221 GSU 0.428571 0.784091
222 KAA 0.428571 0.73913
223 NAJ PYZ 0.427536 0.878049
224 7C5 0.427419 0.822785
225 ZAS 0.427184 0.728395
226 P1H 0.426573 0.901235
227 8PZ 0.42623 0.784091
228 SFD 0.425676 0.721649
229 AAT 0.424779 0.714286
230 ARU 0.423729 0.776471
231 YSA 0.422764 0.784091
232 B1U 0.422764 0.741935
233 AV2 0.421053 0.822785
234 FB0 0.42069 0.75
235 MAO 0.420561 0.724138
236 JSQ 0.419643 0.85
237 HFD 0.419643 0.85
238 NAJ PZO 0.419118 0.923077
239 649 0.418605 0.75
240 SFG 0.418182 0.75641
241 4TA 0.41791 0.878049
242 SMM 0.417391 0.693182
243 NDE 0.416667 0.909091
244 KOY 0.414062 0.831169
245 A U 0.412214 0.897436
246 6FA 0.412162 0.823529
247 LQJ 0.41129 0.894737
248 6MZ 0.411215 0.857143
249 GJV 0.411215 0.694118
250 S4M 0.411215 0.637363
251 SA8 0.410714 0.714286
252 A5D 0.410714 0.769231
253 ODP 0.410448 0.8875
254 4YB 0.409449 0.786517
255 NA7 0.408333 0.860759
256 2AM 0.407767 0.844156
257 WSA 0.407692 0.793103
258 0WD 0.407407 0.948052
259 SAI 0.40708 0.740741
260 SAH 0.40708 0.75
261 DSH 0.40566 0.690476
262 A3G 0.40566 0.759494
263 NEC 0.40566 0.708861
264 FDA 0.405405 0.837209
265 FNK 0.405229 0.808989
266 J4G 0.404959 0.897436
267 SAM 0.403509 0.697674
268 3AT 0.403509 0.87013
269 PUA 0.402878 0.864198
270 P5F 0.402516 0.827586
271 NO7 0.401709 0.860759
272 APU 0.401515 0.897436
273 NJP 0.4 0.897436
274 EEM 0.4 0.697674
275 5AD 0.4 0.706667
276 N6P 0.4 0.866667
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
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