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: 257
No: Ligand ECFP6 Tc MDL keys Tc
1 4UV 1 1
2 4UU 0.762376 1
3 4UW 0.700935 0.961039
4 CA0 0.666667 0.921053
5 5AL 0.642857 0.933333
6 A2D 0.630435 0.92
7 BA3 0.617021 0.92
8 SRP 0.613861 0.909091
9 OOB 0.61165 0.959459
10 8QN 0.61165 0.933333
11 B4P 0.610526 0.92
12 AP5 0.610526 0.92
13 ADP 0.610526 0.894737
14 AN2 0.604167 0.883117
15 AT4 0.604167 0.860759
16 PRX 0.602041 0.848101
17 ANP 0.6 0.871795
18 DLL 0.6 0.959459
19 1ZZ 0.598131 0.843373
20 M33 0.597938 0.883117
21 ADX 0.597938 0.809524
22 AMP 0.597826 0.893333
23 A 0.597826 0.893333
24 AD9 0.59596 0.871795
25 3UK 0.59434 0.946667
26 50T 0.591837 0.858974
27 HEJ 0.591837 0.894737
28 ATP 0.591837 0.894737
29 ACP 0.591837 0.871795
30 4AD 0.590476 0.897436
31 AMO 0.590476 0.909091
32 PAJ 0.590476 0.864198
33 WAQ 0.588785 0.886076
34 B5V 0.588785 0.934211
35 5FA 0.585859 0.894737
36 APR 0.585859 0.92
37 AR6 0.585859 0.92
38 AQP 0.585859 0.894737
39 00A 0.584906 0.910256
40 ME8 0.583333 0.843373
41 AGS 0.58 0.85
42 SAP 0.58 0.85
43 ABM 0.578947 0.87013
44 PR8 0.574074 0.853659
45 LAD 0.574074 0.864198
46 ATF 0.572816 0.860759
47 TXA 0.568807 0.909091
48 PTJ 0.568807 0.875
49 NB8 0.568807 0.875
50 GAP 0.568627 0.896104
51 ACQ 0.568627 0.871795
52 FA5 0.567568 0.934211
53 AP2 0.56701 0.860759
54 A12 0.56701 0.860759
55 5SV 0.566038 0.807229
56 AU1 0.565657 0.871795
57 9SN 0.558559 0.898734
58 SRA 0.557895 0.848101
59 SON 0.555556 0.909091
60 AHX 0.555556 0.851852
61 YAP 0.553571 0.922078
62 B5M 0.553571 0.922078
63 B5Y 0.553571 0.922078
64 T99 0.553398 0.860759
65 TAT 0.553398 0.860759
66 6YZ 0.552381 0.871795
67 OAD 0.550459 0.921053
68 ADQ 0.546296 0.921053
69 A3R 0.546296 0.839506
70 YLC 0.546219 0.865854
71 A22 0.542056 0.907895
72 BIS 0.540541 0.839506
73 3OD 0.540541 0.921053
74 APC 0.539216 0.860759
75 IOT 0.53719 0.813953
76 25A 0.537037 0.92
77 9ZA 0.537037 0.886076
78 9ZD 0.537037 0.886076
79 9X8 0.536364 0.873418
80 ADV 0.533981 0.884615
81 RBY 0.533981 0.884615
82 A1R 0.53211 0.839506
83 DQV 0.529915 0.933333
84 DAL AMP 0.527778 0.907895
85 MAP 0.527778 0.85
86 FYA 0.526786 0.883117
87 G3A 0.525862 0.875
88 LAQ 0.525424 0.843373
89 TYM 0.525 0.934211
90 MYR AMP 0.522124 0.821429
91 XAH 0.521739 0.821429
92 G5P 0.521368 0.875
93 YLP 0.521008 0.823529
94 ADP PO3 0.519231 0.893333
95 GTA 0.516949 0.843373
96 UP5 0.516667 0.922078
97 OMR 0.512397 0.833333
98 ADP VO4 0.509259 0.883117
99 VO4 ADP 0.509259 0.883117
100 25L 0.508772 0.907895
101 48N 0.508333 0.875
102 UPA 0.508197 0.910256
103 4TC 0.508197 0.898734
104 YLB 0.508197 0.823529
105 139 0.508065 0.876543
106 NAX 0.504132 0.924051
107 6V0 0.504132 0.948052
108 LMS 0.5 0.788235
109 ALF ADP 0.5 0.82716
110 ADP ALF 0.5 0.82716
111 YLA 0.496 0.845238
112 GA7 0.495798 0.860759
113 AFH 0.495798 0.864198
114 BT5 0.492188 0.813953
115 AYB 0.492063 0.813953
116 CNA 0.492063 0.909091
117 A4P 0.491935 0.847059
118 NXX 0.491803 0.934211
119 TXD 0.491803 0.910256
120 NAI 0.491803 0.960526
121 DND 0.491803 0.934211
122 TXE 0.487805 0.910256
123 COD 0.484375 0.775281
124 T5A 0.484127 0.890244
125 RAB 0.483516 0.776316
126 ADN 0.483516 0.776316
127 XYA 0.483516 0.776316
128 ADP BMA 0.482456 0.896104
129 TAD 0.479339 0.841463
130 TYR AMP 0.478992 0.897436
131 A A 0.478261 0.894737
132 M24 0.477273 0.876543
133 F2R 0.476562 0.823529
134 AOC 0.475248 0.802632
135 ATP A A A 0.474576 0.906667
136 NAD 0.472868 0.933333
137 A5A 0.472727 0.790698
138 G5A 0.472222 0.764045
139 5AS 0.471154 0.744444
140 ARG AMP 0.471074 0.811765
141 5CD 0.468085 0.763158
142 A4D 0.468085 0.753247
143 2A5 0.46729 0.825
144 N0B 0.466667 0.86747
145 YLY 0.466165 0.813953
146 80F 0.465649 0.91358
147 A3D 0.465649 0.921053
148 PAP 0.462963 0.881579
149 ITT 0.462264 0.844156
150 JB6 0.461538 0.8625
151 BTX 0.461538 0.802326
152 A3P 0.461538 0.893333
153 ADJ 0.460938 0.901235
154 AP0 0.460317 0.923077
155 5CA 0.460177 0.764045
156 TSB 0.460177 0.781609
157 LPA AMP 0.459677 0.821429
158 7MD 0.459016 0.843373
159 5N5 0.457447 0.753247
160 SSA 0.455357 0.764045
161 AMP DBH 0.454545 0.871795
162 NAE 0.451852 0.897436
163 AHZ 0.451613 0.821429
164 52H 0.451327 0.764045
165 VMS 0.451327 0.772727
166 54H 0.451327 0.772727
167 PPS 0.45045 0.788235
168 G A A A 0.450382 0.851852
169 ATR 0.449541 0.868421
170 DTA 0.44898 0.769231
171 NAQ 0.448529 0.875
172 8X1 0.447368 0.73913
173 53H 0.447368 0.764045
174 AR6 AR6 0.447154 0.92
175 3AM 0.445545 0.855263
176 MTA 0.444444 0.734177
177 5X8 0.444444 0.769231
178 J7C 0.442308 0.710843
179 A3N 0.442308 0.746835
180 AF3 ADP 3PG 0.440945 0.841463
181 P5A 0.440678 0.731183
182 U A 0.440298 0.910256
183 7D5 0.44 0.810127
184 NSS 0.439655 0.764045
185 DSZ 0.439655 0.784091
186 LSS 0.439655 0.747253
187 AMP NAD 0.439394 0.933333
188 A G 0.439394 0.8625
189 EAD 0.438849 0.924051
190 EP4 0.438776 0.716049
191 A2R 0.438596 0.907895
192 7D3 0.438095 0.8125
193 6AD 0.4375 0.819277
194 7MC 0.4375 0.823529
195 9K8 0.436975 0.73913
196 6RE 0.436893 0.702381
197 U A G G 0.43609 0.8625
198 DZD 0.43609 0.864198
199 NVA LMS 0.435897 0.73913
200 3DH 0.435644 0.734177
201 7D4 0.435185 0.8125
202 ZID 0.434783 0.921053
203 M2T 0.434343 0.698795
204 A2P 0.433962 0.88
205 LEU LMS 0.432203 0.73913
206 NDC 0.430556 0.875
207 IMO 0.428571 0.855263
208 KAA 0.428571 0.73913
209 V3L 0.428571 0.92
210 GSU 0.428571 0.784091
211 NAJ PYZ 0.427536 0.878049
212 7C5 0.427419 0.822785
213 ZAS 0.427184 0.728395
214 P1H 0.426573 0.901235
215 8PZ 0.42623 0.784091
216 SFD 0.425676 0.721649
217 AAT 0.424779 0.714286
218 ARU 0.423729 0.776471
219 YSA 0.422764 0.784091
220 AV2 0.421053 0.822785
221 FB0 0.42069 0.75
222 MAO 0.420561 0.724138
223 HFD 0.419643 0.85
224 NAJ PZO 0.419118 0.923077
225 649 0.418605 0.75
226 SFG 0.418182 0.75641
227 4TA 0.41791 0.878049
228 SMM 0.417391 0.693182
229 NDE 0.416667 0.909091
230 A U 0.412214 0.897436
231 6FA 0.412162 0.823529
232 GJV 0.411215 0.694118
233 S4M 0.411215 0.637363
234 SA8 0.410714 0.714286
235 A5D 0.410714 0.769231
236 ODP 0.410448 0.8875
237 4YB 0.409449 0.786517
238 NA7 0.408333 0.860759
239 2AM 0.407767 0.844156
240 WSA 0.407692 0.793103
241 0WD 0.407407 0.948052
242 SAH 0.40708 0.75
243 SAI 0.40708 0.740741
244 NEC 0.40566 0.708861
245 A3G 0.40566 0.759494
246 DSH 0.40566 0.690476
247 FDA 0.405405 0.837209
248 FNK 0.405229 0.808989
249 SAM 0.403509 0.697674
250 3AT 0.403509 0.87013
251 PUA 0.402878 0.864198
252 P5F 0.402516 0.827586
253 APU 0.401515 0.897436
254 NJP 0.4 0.897436
255 N6P 0.4 0.866667
256 EEM 0.4 0.697674
257 5AD 0.4 0.706667
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: 1
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
Pocket No.: 2; Query (leader) PDB : 5BSR; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5bsr.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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