Receptor
PDB id Resolution Class Description Source Keywords
5BSW 2.1 Å EC: 6.2.1.12 CRYSTAL STRUCTURE OF 4-COUMARATE:COA LIGASE DELTA-V341 MUTAN COMPLEXED WITH FERULOYL 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
4UW A:600;
B:600;
 Valid;
Valid;
 none;
none;
 submit data
523.39 C20 H22 N5 O10 P COC1=...
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: 4UW; Similar ligands found: 253
No: Ligand ECFP6 Tc MDL keys Tc
1 4UW 1 1
2 4UU 0.752381 0.961039
3 4UV 0.700935 0.961039
4 KG4 0.636364 0.886076
5 CA0 0.626263 0.886076
6 5AL 0.621359 0.922078
7 8LH 0.609524 0.898734
8 8LE 0.605769 0.8875
9 QA7 0.598131 0.8875
10 A2D 0.591837 0.884615
11 PAJ 0.587156 0.855422
12 8LQ 0.583333 0.898734
13 1ZZ 0.580357 0.857143
14 BA3 0.58 0.884615
15 SRP 0.579439 0.875
16 M33 0.578431 0.897436
17 8QN 0.577982 0.922078
18 ADP 0.574257 0.860759
19 AP5 0.574257 0.884615
20 B4P 0.574257 0.884615
21 ACP 0.572816 0.839506
22 4AD 0.572727 0.864198
23 AT4 0.568627 0.829268
24 AN2 0.568627 0.85
25 00A 0.567568 0.876543
26 DLL 0.567568 0.922078
27 PRX 0.567308 0.839506
28 PTJ 0.566372 0.865854
29 TXA 0.566372 0.898734
30 ANP 0.566038 0.839506
31 OOB 0.563636 0.922078
32 ADX 0.563107 0.781609
33 AMP 0.561224 0.858974
34 A 0.561224 0.858974
35 45A 0.56 0.884615
36 ABM 0.56 0.884615
37 AMO 0.558559 0.875
38 ATP 0.557692 0.860759
39 HEJ 0.557692 0.860759
40 50T 0.557692 0.82716
41 PR8 0.557522 0.823529
42 WAQ 0.557522 0.853659
43 ME8 0.552632 0.857143
44 AQP 0.552381 0.860759
45 5FA 0.552381 0.860759
46 AR6 0.552381 0.884615
47 APR 0.552381 0.884615
48 ACQ 0.551402 0.839506
49 5SV 0.54955 0.821429
50 A12 0.54902 0.829268
51 AP2 0.54902 0.829268
52 3UK 0.548673 0.910256
53 AD9 0.54717 0.839506
54 AGS 0.54717 0.819277
55 LAD 0.54386 0.833333
56 B5V 0.54386 0.898734
57 ATF 0.541284 0.829268
58 AMP MG 0.54 0.846154
59 AHX 0.539823 0.821429
60 3OD 0.53913 0.910256
61 NB8 0.53913 0.843373
62 B5Y 0.538462 0.911392
63 B5M 0.538462 0.911392
64 SON 0.538462 0.875
65 LAQ 0.53719 0.813953
66 GAP 0.537037 0.8625
67 6YZ 0.536364 0.839506
68 OAD 0.535088 0.910256
69 AU1 0.533333 0.839506
70 YLC 0.532258 0.857143
71 HQG 0.531532 0.873418
72 A3R 0.530973 0.809524
73 9SN 0.529915 0.865854
74 A22 0.526786 0.873418
75 FA5 0.525424 0.898734
76 SRA 0.524752 0.817073
77 APC 0.523364 0.829268
78 TAT 0.522936 0.829268
79 T99 0.522936 0.829268
80 9ZA 0.522124 0.9
81 9ZD 0.522124 0.9
82 25A 0.522124 0.884615
83 9X8 0.521739 0.864198
84 YLP 0.520325 0.837209
85 ADV 0.518519 0.851852
86 RBY 0.518519 0.851852
87 V2G 0.518182 0.843373
88 A1R 0.517544 0.809524
89 ADQ 0.517544 0.886076
90 DAL AMP 0.513274 0.897436
91 JNT 0.513043 0.839506
92 G3A 0.512397 0.843373
93 IOT 0.511811 0.786517
94 ADP MG 0.509434 0.858974
95 ADP BEF 0.509434 0.858974
96 OZV 0.508772 0.860759
97 MYR AMP 0.508475 0.835294
98 XAH 0.508333 0.793103
99 G5P 0.508197 0.843373
100 YLB 0.507937 0.816092
101 GTA 0.504065 0.857143
102 NAI 0.504 0.924051
103 KMQ 0.5 0.898734
104 OMR 0.5 0.847059
105 TYM 0.5 0.898734
106 MAP 0.5 0.819277
107 BIS 0.5 0.809524
108 48N 0.496 0.888889
109 25L 0.495798 0.873418
110 AYB 0.492308 0.806818
111 NAX 0.492063 0.890244
112 DQV 0.491935 0.897436
113 ADP PO3 0.490909 0.858974
114 APC MG 0.490909 0.8375
115 ATP MG 0.490909 0.858974
116 FYA 0.487395 0.85
117 BEF ADP 0.486486 0.8375
118 LMS 0.485437 0.761364
119 T5A 0.484615 0.880952
120 139 0.484615 0.845238
121 YLA 0.484615 0.816092
122 L3W 0.484375 0.898734
123 AP0 0.484375 0.9125
124 4TC 0.484375 0.865854
125 GA7 0.483871 0.851852
126 BT5 0.481203 0.786517
127 CNA 0.480916 0.875
128 A4P 0.48062 0.818182
129 UP5 0.480315 0.8875
130 6V0 0.480315 0.9125
131 DND 0.480315 0.898734
132 TXD 0.480315 0.876543
133 YLY 0.477941 0.827586
134 TXE 0.476562 0.876543
135 VO4 ADP 0.473684 0.839506
136 ALF ADP 0.473684 0.797619
137 ANP MG 0.473684 0.85
138 UPA 0.472868 0.876543
139 LPA AMP 0.472441 0.793103
140 ADP BMA 0.470588 0.8625
141 TAD 0.468254 0.811765
142 F2R 0.466165 0.795455
143 D4F 0.463768 0.835294
144 ATP A 0.463415 0.871795
145 ATP A A A 0.463415 0.871795
146 JB6 0.46281 0.831325
147 NAD 0.462687 0.897436
148 COD 0.462687 0.769231
149 ADJ 0.462121 0.869048
150 A5A 0.46087 0.784091
151 AFH 0.460317 0.833333
152 5AS 0.458716 0.73913
153 N0B 0.457143 0.837209
154 M24 0.456522 0.845238
155 A3D 0.455882 0.910256
156 AHZ 0.453125 0.835294
157 VMS 0.452991 0.766667
158 54H 0.452991 0.766667
159 52H 0.452991 0.758242
160 BTX 0.451852 0.775281
161 PAP 0.451327 0.848101
162 A3P 0.449541 0.858974
163 8X1 0.449153 0.715789
164 TSB 0.449153 0.775281
165 7MD 0.448819 0.813953
166 ARG AMP 0.448819 0.784091
167 AOC 0.448598 0.772152
168 G5A 0.447368 0.73913
169 NAE 0.442857 0.8875
170 P5A 0.442623 0.708333
171 2A5 0.442478 0.795181
172 EAD 0.440559 0.91358
173 5CD 0.44 0.734177
174 NAQ 0.439716 0.865854
175 PPS 0.439655 0.761364
176 NAD IBO 0.439394 0.884615
177 NAD TDB 0.439394 0.884615
178 7MC 0.439394 0.837209
179 9K8 0.439024 0.734043
180 XYA 0.438776 0.746835
181 RAB 0.438776 0.746835
182 ADN 0.438776 0.746835
183 ATR 0.438596 0.835443
184 DZD 0.437956 0.833333
185 53H 0.436975 0.758242
186 ZID 0.43662 0.886076
187 38V 0.43662 0.813953
188 80F 0.434783 0.880952
189 LEU LMS 0.434426 0.731183
190 MTA 0.432692 0.75
191 FB0 0.432432 0.763441
192 SSA 0.432203 0.73913
193 5N5 0.43 0.725
194 DSZ 0.429752 0.758242
195 LSS 0.429752 0.741935
196 A2R 0.428571 0.873418
197 P1H 0.428571 0.891566
198 7D5 0.428571 0.780488
199 7D3 0.427273 0.783133
200 EP4 0.427184 0.731707
201 AR6 AR6 0.426357 0.884615
202 NVA LMS 0.42623 0.734043
203 6RE 0.425926 0.678161
204 A4D 0.425743 0.725
205 5CA 0.425 0.73913
206 ITT 0.424779 0.8125
207 7D4 0.424779 0.783133
208 3DH 0.424528 0.728395
209 6FA 0.423841 0.816092
210 A2P 0.423423 0.846154
211 DTA 0.423077 0.740741
212 M2T 0.423077 0.714286
213 NDC 0.422819 0.843373
214 AMP DBH 0.421875 0.839506
215 ALF ADP 3PG 0.421053 0.811765
216 H1Q 0.421053 0.825
217 5X8 0.421053 0.740741
218 AF3 ADP 3PG 0.421053 0.811765
219 3AM 0.420561 0.822785
220 AMP NAD 0.42029 0.897436
221 0WD 0.42029 0.9125
222 4TA 0.42029 0.869048
223 A3N 0.418182 0.719512
224 J7C 0.418182 0.686047
225 NSS 0.418033 0.73913
226 6AD 0.415254 0.833333
227 ARU 0.414634 0.770115
228 NA7 0.41129 0.829268
229 FAD 0.409091 0.825581
230 SFD 0.409091 0.717172
231 FAS 0.409091 0.825581
232 NDP 0.408759 0.9125
233 SMM 0.408333 0.727273
234 KAA 0.408 0.715789
235 GSU 0.408 0.758242
236 FDA 0.407895 0.829545
237 7C5 0.407692 0.792683
238 FNK 0.407643 0.802198
239 V3L 0.40678 0.884615
240 IMO 0.405405 0.822785
241 FAY 0.405063 0.835294
242 P5F 0.404908 0.820225
243 AAT 0.403361 0.689655
244 YSA 0.403101 0.758242
245 NJP 0.402878 0.864198
246 6MZ 0.401786 0.871795
247 S4M 0.401786 0.67033
248 GJV 0.401786 0.670455
249 SA8 0.401709 0.729412
250 NAJ PZO 0.401408 0.888889
251 FAJ 0.401198 0.806818
252 NDE 0.4 0.875
253 NAJ PYZ 0.4 0.847059
Similar Ligands (3D)
Ligand no: 1; Ligand: 4UW; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8PZ 0.8889
2 SLU 0.8795
3 8Q2 0.8600
4 V1N 0.8565
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