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(...
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: 4UU; Similar ligands found: 254
No: Ligand ECFP6 Tc MDL keys Tc
1 4UU 1 1
2 4UV 0.762376 1
3 4UW 0.752381 0.961039
4 CA0 0.652632 0.921053
5 5AL 0.63 0.933333
6 A2D 0.617021 0.92
7 PRX 0.606061 0.848101
8 BA3 0.604167 0.92
9 SRP 0.601942 0.909091
10 8QN 0.6 0.933333
11 AP5 0.597938 0.92
12 ADP 0.597938 0.894737
13 B4P 0.597938 0.92
14 4AD 0.59434 0.897436
15 AN2 0.591837 0.883117
16 AT4 0.591837 0.860759
17 ANP 0.588235 0.871795
18 1ZZ 0.587156 0.843373
19 ADX 0.585859 0.809524
20 M33 0.585859 0.883117
21 AMP 0.585106 0.893333
22 A 0.585106 0.893333
23 OOB 0.584906 0.959459
24 HEJ 0.58 0.894737
25 ACP 0.58 0.871795
26 ATP 0.58 0.894737
27 50T 0.58 0.858974
28 PAJ 0.579439 0.864198
29 AMO 0.579439 0.909091
30 WAQ 0.577982 0.886076
31 B5V 0.577982 0.934211
32 PR8 0.577982 0.853659
33 9SN 0.576577 0.898734
34 AR6 0.574257 0.92
35 5FA 0.574257 0.894737
36 AQP 0.574257 0.894737
37 APR 0.574257 0.92
38 00A 0.574074 0.910256
39 DLL 0.574074 0.959459
40 TXA 0.572727 0.909091
41 B5M 0.571429 0.922078
42 5SV 0.570093 0.807229
43 3UK 0.568807 0.946667
44 AD9 0.568627 0.871795
45 SAP 0.568627 0.85
46 AGS 0.568627 0.85
47 ABM 0.56701 0.87013
48 LAD 0.563636 0.864198
49 SRA 0.5625 0.848101
50 ATF 0.561905 0.860759
51 AHX 0.559633 0.851852
52 PTJ 0.558559 0.875
53 NB8 0.558559 0.875
54 ME8 0.558559 0.843373
55 GAP 0.557692 0.896104
56 ACQ 0.557692 0.871795
57 YAP 0.557522 0.922078
58 B5Y 0.557522 0.922078
59 AP2 0.555556 0.860759
60 A12 0.555556 0.860759
61 AU1 0.554455 0.871795
62 A3R 0.550459 0.839506
63 YLC 0.55 0.865854
64 3OD 0.544643 0.921053
65 SON 0.544554 0.909091
66 FA5 0.54386 0.934211
67 LAQ 0.542373 0.843373
68 6YZ 0.542056 0.871795
69 OAD 0.540541 0.921053
70 A1R 0.536364 0.839506
71 A22 0.53211 0.907895
72 MAP 0.53211 0.85
73 APC 0.528846 0.860759
74 TAT 0.528302 0.860759
75 T99 0.528302 0.860759
76 9ZD 0.527273 0.886076
77 25A 0.527273 0.92
78 9ZA 0.527273 0.886076
79 9X8 0.526786 0.873418
80 XAH 0.525862 0.821429
81 YLP 0.525 0.823529
82 RBY 0.52381 0.884615
83 ADV 0.52381 0.884615
84 ADQ 0.522523 0.921053
85 6V0 0.520661 0.948052
86 DAL AMP 0.518182 0.907895
87 FYA 0.517544 0.883117
88 BIS 0.517544 0.839506
89 G3A 0.516949 0.875
90 IOT 0.516129 0.813953
91 MYR AMP 0.513043 0.821429
92 G5P 0.512605 0.875
93 YLB 0.512195 0.823529
94 ADP PO3 0.509434 0.893333
95 DQV 0.508333 0.933333
96 GTA 0.508333 0.843373
97 NAI 0.508197 0.960526
98 UP5 0.508197 0.922078
99 NAX 0.508197 0.924051
100 TYM 0.504065 0.934211
101 OMR 0.504065 0.833333
102 48N 0.5 0.875
103 25L 0.5 0.907895
104 YLA 0.5 0.845238
105 ADP VO4 0.5 0.883117
106 4TC 0.5 0.898734
107 VO4 ADP 0.5 0.883117
108 UPA 0.5 0.910256
109 139 0.5 0.876543
110 BT5 0.496124 0.813953
111 AYB 0.496063 0.813953
112 A4P 0.496 0.847059
113 DND 0.495935 0.934211
114 NXX 0.495935 0.934211
115 TXD 0.495935 0.910256
116 TXE 0.491935 0.910256
117 ADP ALF 0.490909 0.82716
118 ALF ADP 0.490909 0.82716
119 LMS 0.49 0.788235
120 NAD 0.488372 0.933333
121 T5A 0.488189 0.890244
122 GA7 0.487603 0.860759
123 CNA 0.484375 0.909091
124 TYR AMP 0.483333 0.897436
125 YLY 0.481203 0.813953
126 A5A 0.477477 0.790698
127 BTX 0.476923 0.802326
128 ADJ 0.476562 0.901235
129 AP0 0.47619 0.923077
130 LPA AMP 0.475806 0.821429
131 AFH 0.47541 0.864198
132 5CD 0.473684 0.763158
133 TAD 0.471545 0.841463
134 N0B 0.470588 0.86747
135 M24 0.470149 0.876543
136 A A 0.470085 0.894737
137 A3D 0.469697 0.921053
138 F2R 0.469231 0.823529
139 NAE 0.466667 0.897436
140 ATP A A A 0.466667 0.906667
141 JB6 0.466102 0.8625
142 AOC 0.466019 0.802632
143 G5A 0.463636 0.764045
144 ARG AMP 0.463415 0.811765
145 7MD 0.463415 0.843373
146 5AS 0.462264 0.744444
147 ADP BMA 0.461538 0.896104
148 2A5 0.458716 0.825
149 ADN 0.457447 0.776316
150 RAB 0.457447 0.776316
151 XYA 0.457447 0.776316
152 VMS 0.45614 0.772727
153 54H 0.45614 0.772727
154 52H 0.45614 0.764045
155 COD 0.454545 0.775281
156 PAP 0.454545 0.881579
157 ITT 0.453704 0.844156
158 A3P 0.45283 0.893333
159 NAQ 0.452555 0.875
160 TSB 0.452174 0.781609
161 8X1 0.452174 0.73913
162 5X8 0.449541 0.769231
163 ZID 0.449275 0.921053
164 5N5 0.447917 0.753247
165 80F 0.447761 0.91358
166 SSA 0.447368 0.764045
167 AMP DBH 0.447154 0.871795
168 P5A 0.445378 0.731183
169 AHZ 0.444444 0.821429
170 DSZ 0.444444 0.784091
171 G A A A 0.443609 0.851852
172 A4D 0.443299 0.753247
173 EAD 0.442857 0.924051
174 PPS 0.442478 0.788235
175 6RE 0.442308 0.702381
176 7MC 0.44186 0.823529
177 ATR 0.441441 0.868421
178 DZD 0.440298 0.864198
179 DTA 0.44 0.769231
180 53H 0.439655 0.764045
181 5CA 0.439655 0.764045
182 YSA 0.439024 0.784091
183 3AM 0.436893 0.855263
184 MTA 0.435644 0.734177
185 NDC 0.434483 0.875
186 AF3 ADP 3PG 0.434109 0.841463
187 A3N 0.433962 0.746835
188 J7C 0.433962 0.710843
189 U A 0.433824 0.910256
190 AMP NAD 0.432836 0.933333
191 A G 0.432836 0.8625
192 NSS 0.432203 0.764045
193 LSS 0.432203 0.747253
194 7D5 0.431373 0.810127
195 A2R 0.431034 0.907895
196 P1H 0.430556 0.901235
197 EP4 0.43 0.716049
198 7D3 0.429907 0.8125
199 9K8 0.429752 0.73913
200 U A G G 0.42963 0.8625
201 AR6 AR6 0.428571 0.92
202 NVA LMS 0.428571 0.73913
203 ARU 0.428571 0.776471
204 7D4 0.427273 0.8125
205 3DH 0.427184 0.734177
206 A2P 0.425926 0.88
207 M2T 0.425743 0.698795
208 6FA 0.425676 0.823529
209 LEU LMS 0.425 0.73913
210 FB0 0.424658 0.75
211 NAJ PZO 0.423358 0.923077
212 SMM 0.422414 0.693182
213 4TA 0.422222 0.878049
214 0WD 0.422222 0.948052
215 GSU 0.421488 0.784091
216 KAA 0.421488 0.73913
217 NDE 0.42069 0.909091
218 7C5 0.420635 0.822785
219 IMO 0.420561 0.855263
220 ZAS 0.419048 0.728395
221 FDA 0.418919 0.837209
222 AAT 0.417391 0.714286
223 6AD 0.417391 0.819277
224 GJV 0.416667 0.694118
225 NJP 0.414815 0.897436
226 NA7 0.413223 0.860759
227 MAO 0.412844 0.724138
228 HFD 0.412281 0.85
229 NAJ PYZ 0.411348 0.878049
230 DSH 0.411215 0.690476
231 SFG 0.410714 0.75641
232 SFD 0.410596 0.721649
233 FNK 0.409091 0.808989
234 3AT 0.408696 0.87013
235 V3L 0.408696 0.92
236 8PZ 0.408 0.784091
237 A U 0.406015 0.897436
238 ODP 0.404412 0.8875
239 S4M 0.40367 0.637363
240 SA8 0.403509 0.714286
241 AV2 0.401709 0.822785
242 A A A 0.401639 0.858974
243 WSA 0.401515 0.793103
244 649 0.401515 0.75
245 NHD 0.40146 0.907895
246 FAD 0.401316 0.833333
247 FAS 0.401316 0.833333
248 SAI 0.4 0.740741
249 NDP 0.4 0.948052
250 2AM 0.4 0.844156
251 62F 0.4 0.821429
252 AVV 0.4 0.829268
253 SAH 0.4 0.75
254 NPW 0.4 0.9125
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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