Receptor
PDB id Resolution Class Description Source Keywords
5BST 1.61 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
MG A:602;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
4UU A:601;
Valid;
none;
submit data
493.364 C19 H20 N5 O9 P c1nc(...
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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: 4UU; Similar ligands found: 272
No: Ligand ECFP6 Tc MDL keys Tc
1 4UU 1 1
2 4UV 0.762376 1
3 4UW 0.752381 0.961039
4 KG4 0.663158 0.921053
5 CA0 0.652632 0.921053
6 5AL 0.63 0.933333
7 8LH 0.617647 0.909091
8 A2D 0.617021 0.92
9 8LE 0.613861 0.897436
10 PRX 0.606061 0.848101
11 BA3 0.604167 0.92
12 SRP 0.601942 0.909091
13 8QN 0.6 0.933333
14 AP5 0.597938 0.92
15 ADP 0.597938 0.894737
16 B4P 0.597938 0.92
17 4AD 0.59434 0.897436
18 AN2 0.591837 0.883117
19 AT4 0.591837 0.860759
20 8LQ 0.590476 0.909091
21 ANP 0.588235 0.871795
22 1ZZ 0.587156 0.843373
23 ADX 0.585859 0.809524
24 M33 0.585859 0.883117
25 AMP 0.585106 0.893333
26 A 0.585106 0.893333
27 OOB 0.584906 0.959459
28 ATP 0.58 0.894737
29 50T 0.58 0.858974
30 HEJ 0.58 0.894737
31 ACP 0.58 0.871795
32 PAJ 0.579439 0.864198
33 AMO 0.579439 0.909091
34 WAQ 0.577982 0.886076
35 PR8 0.577982 0.853659
36 B5V 0.577982 0.934211
37 9SN 0.576577 0.898734
38 APR 0.574257 0.92
39 5FA 0.574257 0.894737
40 AQP 0.574257 0.894737
41 AR6 0.574257 0.92
42 00A 0.574074 0.910256
43 DLL 0.574074 0.959459
44 TXA 0.572727 0.909091
45 B5M 0.571429 0.922078
46 5SV 0.570093 0.807229
47 3UK 0.568807 0.946667
48 SAP 0.568627 0.85
49 AGS 0.568627 0.85
50 AD9 0.568627 0.871795
51 ABM 0.56701 0.87013
52 45A 0.56701 0.87013
53 LAD 0.563636 0.864198
54 SRA 0.5625 0.848101
55 ATF 0.561905 0.860759
56 AHX 0.559633 0.851852
57 ME8 0.558559 0.843373
58 PTJ 0.558559 0.875
59 NB8 0.558559 0.875
60 GAP 0.557692 0.896104
61 ACQ 0.557692 0.871795
62 YAP 0.557522 0.922078
63 B5Y 0.557522 0.922078
64 A12 0.555556 0.860759
65 AP2 0.555556 0.860759
66 AU1 0.554455 0.871795
67 A3R 0.550459 0.839506
68 YLC 0.55 0.865854
69 3OD 0.544643 0.921053
70 SON 0.544554 0.909091
71 FA5 0.54386 0.934211
72 LAQ 0.542373 0.843373
73 6YZ 0.542056 0.871795
74 OAD 0.540541 0.921053
75 HQG 0.537037 0.907895
76 A1R 0.536364 0.839506
77 A22 0.53211 0.907895
78 MAP 0.53211 0.85
79 ADP MG 0.529412 0.893333
80 APC 0.528846 0.860759
81 TAT 0.528302 0.860759
82 T99 0.528302 0.860759
83 OZV 0.527273 0.894737
84 25A 0.527273 0.92
85 9ZA 0.527273 0.886076
86 9ZD 0.527273 0.886076
87 9X8 0.526786 0.873418
88 XAH 0.525862 0.821429
89 YLP 0.525 0.823529
90 RBY 0.52381 0.884615
91 ADV 0.52381 0.884615
92 ADQ 0.522523 0.921053
93 6V0 0.520661 0.948052
94 DAL AMP 0.518182 0.907895
95 FYA 0.517544 0.883117
96 BIS 0.517544 0.839506
97 G3A 0.516949 0.875
98 IOT 0.516129 0.813953
99 MYR AMP 0.513043 0.821429
100 G5P 0.512605 0.875
101 YLB 0.512195 0.823529
102 ADP PO3 0.509434 0.893333
103 APC MG 0.509434 0.87013
104 ATP MG 0.509434 0.893333
105 GTA 0.508333 0.843373
106 DQV 0.508333 0.933333
107 UP5 0.508197 0.922078
108 NAX 0.508197 0.924051
109 NAI 0.508197 0.960526
110 OMR 0.504065 0.833333
111 TYM 0.504065 0.934211
112 139 0.5 0.876543
113 UPA 0.5 0.910256
114 VO4 ADP 0.5 0.883117
115 25L 0.5 0.907895
116 4TC 0.5 0.898734
117 48N 0.5 0.875
118 YLA 0.5 0.845238
119 ADP VO4 0.5 0.883117
120 BT5 0.496124 0.813953
121 AYB 0.496063 0.813953
122 A4P 0.496 0.847059
123 DND 0.495935 0.934211
124 NXX 0.495935 0.934211
125 TXD 0.495935 0.910256
126 TXE 0.491935 0.910256
127 ALF ADP 0.490909 0.82716
128 ADP ALF 0.490909 0.82716
129 LMS 0.49 0.788235
130 NAD 0.488372 0.933333
131 T5A 0.488189 0.890244
132 GA7 0.487603 0.860759
133 CNA 0.484375 0.909091
134 TYR AMP 0.483333 0.897436
135 YLY 0.481203 0.813953
136 A5A 0.477477 0.790698
137 BTX 0.476923 0.802326
138 ADJ 0.476562 0.901235
139 AP0 0.47619 0.923077
140 LPA AMP 0.475806 0.821429
141 AFH 0.47541 0.864198
142 5CD 0.473684 0.763158
143 TAD 0.471545 0.841463
144 N0B 0.470588 0.86747
145 M24 0.470149 0.876543
146 A A 0.470085 0.894737
147 A3D 0.469697 0.921053
148 F2R 0.469231 0.823529
149 NAE 0.466667 0.897436
150 ATP A 0.466667 0.906667
151 ATP A A A 0.466667 0.906667
152 JB6 0.466102 0.8625
153 AOC 0.466019 0.802632
154 G5A 0.463636 0.764045
155 ARG AMP 0.463415 0.811765
156 7MD 0.463415 0.843373
157 5AS 0.462264 0.744444
158 ADP BMA 0.461538 0.896104
159 2A5 0.458716 0.825
160 RAB 0.457447 0.776316
161 XYA 0.457447 0.776316
162 ADN 0.457447 0.776316
163 VMS 0.45614 0.772727
164 52H 0.45614 0.764045
165 54H 0.45614 0.772727
166 COD 0.454545 0.775281
167 PAP 0.454545 0.881579
168 ITT 0.453704 0.844156
169 A3P 0.45283 0.893333
170 NAQ 0.452555 0.875
171 8X1 0.452174 0.73913
172 TSB 0.452174 0.781609
173 5X8 0.449541 0.769231
174 ZID 0.449275 0.921053
175 5N5 0.447917 0.753247
176 80F 0.447761 0.91358
177 SSA 0.447368 0.764045
178 AMP DBH 0.447154 0.871795
179 P5A 0.445378 0.731183
180 AHZ 0.444444 0.821429
181 DSZ 0.444444 0.784091
182 G A A A 0.443609 0.851852
183 A4D 0.443299 0.753247
184 EAD 0.442857 0.924051
185 PPS 0.442478 0.788235
186 6RE 0.442308 0.702381
187 7MC 0.44186 0.823529
188 ATR 0.441441 0.868421
189 DZD 0.440298 0.864198
190 DTA 0.44 0.769231
191 5CA 0.439655 0.764045
192 53H 0.439655 0.764045
193 YSA 0.439024 0.784091
194 3AM 0.436893 0.855263
195 H1Q 0.436364 0.857143
196 MTA 0.435644 0.734177
197 NDC 0.434483 0.875
198 AF3 ADP 3PG 0.434109 0.841463
199 J7C 0.433962 0.710843
200 A3N 0.433962 0.746835
201 U A 0.433824 0.910256
202 A G 0.432836 0.8625
203 AMP NAD 0.432836 0.933333
204 LSS 0.432203 0.747253
205 NSS 0.432203 0.764045
206 7D5 0.431373 0.810127
207 A2R 0.431034 0.907895
208 P1H 0.430556 0.901235
209 EP4 0.43 0.716049
210 7D3 0.429907 0.8125
211 9K8 0.429752 0.73913
212 U A G G 0.42963 0.8625
213 ARU 0.428571 0.776471
214 NVA LMS 0.428571 0.73913
215 AR6 AR6 0.428571 0.92
216 7D4 0.427273 0.8125
217 3DH 0.427184 0.734177
218 A2P 0.425926 0.88
219 M2T 0.425743 0.698795
220 6FA 0.425676 0.823529
221 LEU LMS 0.425 0.73913
222 FB0 0.424658 0.75
223 NAJ PZO 0.423358 0.923077
224 SMM 0.422414 0.693182
225 0WD 0.422222 0.948052
226 4TA 0.422222 0.878049
227 GSU 0.421488 0.784091
228 KAA 0.421488 0.73913
229 NDE 0.42069 0.909091
230 7C5 0.420635 0.822785
231 IMO 0.420561 0.855263
232 ZAS 0.419048 0.728395
233 FDA 0.418919 0.837209
234 6AD 0.417391 0.819277
235 AAT 0.417391 0.714286
236 GJV 0.416667 0.694118
237 NJP 0.414815 0.897436
238 NA7 0.413223 0.860759
239 MAO 0.412844 0.724138
240 JSQ 0.412281 0.85
241 HFD 0.412281 0.85
242 NAJ PYZ 0.411348 0.878049
243 DSH 0.411215 0.690476
244 SFG 0.410714 0.75641
245 SFD 0.410596 0.721649
246 FNK 0.409091 0.808989
247 3AT 0.408696 0.87013
248 V3L 0.408696 0.92
249 8PZ 0.408 0.784091
250 KOY 0.407692 0.831169
251 NO7 0.40678 0.860759
252 A U 0.406015 0.897436
253 LQJ 0.404762 0.894737
254 B1U 0.404762 0.741935
255 ODP 0.404412 0.8875
256 S4M 0.40367 0.637363
257 6MZ 0.40367 0.857143
258 SA8 0.403509 0.714286
259 AV2 0.401709 0.822785
260 A A A 0.401639 0.858974
261 WSA 0.401515 0.793103
262 649 0.401515 0.75
263 NHD 0.40146 0.907895
264 FAS 0.401316 0.833333
265 FAD 0.401316 0.833333
266 SAH 0.4 0.75
267 2AM 0.4 0.844156
268 NPW 0.4 0.9125
269 62F 0.4 0.821429
270 SAI 0.4 0.740741
271 AVV 0.4 0.829268
272 NDP 0.4 0.948052
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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