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 (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: 4UU; Similar ligands found: 277
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 QA7 0.605769 0.897436
12 BA3 0.604167 0.92
13 SRP 0.601942 0.909091
14 8QN 0.6 0.933333
15 ADP 0.597938 0.894737
16 B4P 0.597938 0.92
17 AP5 0.597938 0.92
18 4AD 0.59434 0.897436
19 AT4 0.591837 0.860759
20 AN2 0.591837 0.883117
21 8LQ 0.590476 0.909091
22 ANP 0.588235 0.871795
23 1ZZ 0.587156 0.843373
24 ADX 0.585859 0.809524
25 M33 0.585859 0.883117
26 A 0.585106 0.893333
27 AMP 0.585106 0.893333
28 OOB 0.584906 0.959459
29 ACP 0.58 0.871795
30 50T 0.58 0.858974
31 ATP 0.58 0.894737
32 HEJ 0.58 0.894737
33 PAJ 0.579439 0.864198
34 AMO 0.579439 0.909091
35 PR8 0.577982 0.853659
36 WAQ 0.577982 0.886076
37 B5V 0.577982 0.934211
38 9SN 0.576577 0.898734
39 AR6 0.574257 0.92
40 AQP 0.574257 0.894737
41 APR 0.574257 0.92
42 5FA 0.574257 0.894737
43 00A 0.574074 0.910256
44 DLL 0.574074 0.959459
45 TXA 0.572727 0.909091
46 B5M 0.571429 0.922078
47 5SV 0.570093 0.807229
48 3UK 0.568807 0.946667
49 AD9 0.568627 0.871795
50 AGS 0.568627 0.85
51 45A 0.56701 0.87013
52 ABM 0.56701 0.87013
53 LAD 0.563636 0.864198
54 SRA 0.5625 0.848101
55 AMP MG 0.5625 0.88
56 ATF 0.561905 0.860759
57 AHX 0.559633 0.851852
58 PTJ 0.558559 0.875
59 NB8 0.558559 0.875
60 ME8 0.558559 0.843373
61 GAP 0.557692 0.896104
62 ACQ 0.557692 0.871795
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 V2G 0.537736 0.875
76 HQG 0.537037 0.907895
77 A1R 0.536364 0.839506
78 A22 0.53211 0.907895
79 MAP 0.53211 0.85
80 JNT 0.531532 0.871795
81 ADP MG 0.529412 0.893333
82 ADP BEF 0.529412 0.893333
83 APC 0.528846 0.860759
84 TAT 0.528302 0.860759
85 T99 0.528302 0.860759
86 OZV 0.527273 0.894737
87 25A 0.527273 0.92
88 9ZA 0.527273 0.886076
89 9ZD 0.527273 0.886076
90 9X8 0.526786 0.873418
91 XAH 0.525862 0.821429
92 YLP 0.525 0.823529
93 ADV 0.52381 0.884615
94 RBY 0.52381 0.884615
95 ADQ 0.522523 0.921053
96 6V0 0.520661 0.948052
97 DAL AMP 0.518182 0.907895
98 BIS 0.517544 0.839506
99 FYA 0.517544 0.883117
100 G3A 0.516949 0.875
101 IOT 0.516129 0.813953
102 MYR AMP 0.513043 0.821429
103 G5P 0.512605 0.875
104 YLB 0.512195 0.823529
105 APC MG 0.509434 0.87013
106 ATP MG 0.509434 0.893333
107 ADP PO3 0.509434 0.893333
108 GTA 0.508333 0.843373
109 DQV 0.508333 0.933333
110 NAX 0.508197 0.924051
111 UP5 0.508197 0.922078
112 NAI 0.508197 0.960526
113 BEF ADP 0.504673 0.87013
114 KMQ 0.504274 0.909091
115 OMR 0.504065 0.833333
116 TYM 0.504065 0.934211
117 L3W 0.5 0.934211
118 UPA 0.5 0.910256
119 139 0.5 0.876543
120 4TC 0.5 0.898734
121 48N 0.5 0.875
122 YLA 0.5 0.845238
123 25L 0.5 0.907895
124 BT5 0.496124 0.813953
125 AYB 0.496063 0.813953
126 A4P 0.496 0.847059
127 DND 0.495935 0.934211
128 TXD 0.495935 0.910256
129 TXE 0.491935 0.910256
130 VO4 ADP 0.490909 0.871795
131 ANP MG 0.490909 0.883117
132 ALF ADP 0.490909 0.82716
133 LMS 0.49 0.788235
134 NAD 0.488372 0.933333
135 T5A 0.488189 0.890244
136 GA7 0.487603 0.860759
137 CNA 0.484375 0.909091
138 YLY 0.481203 0.813953
139 D4F 0.477612 0.865854
140 A5A 0.477477 0.790698
141 BTX 0.476923 0.802326
142 ADJ 0.476562 0.901235
143 AP0 0.47619 0.923077
144 LPA AMP 0.475806 0.821429
145 AFH 0.47541 0.864198
146 5CD 0.473684 0.763158
147 TAD 0.471545 0.841463
148 N0B 0.470588 0.86747
149 M24 0.470149 0.876543
150 A3D 0.469697 0.921053
151 F2R 0.469231 0.823529
152 NAE 0.466667 0.897436
153 ATP A 0.466667 0.906667
154 ATP A A A 0.466667 0.906667
155 JB6 0.466102 0.8625
156 AOC 0.466019 0.802632
157 G5A 0.463636 0.764045
158 ARG AMP 0.463415 0.811765
159 7MD 0.463415 0.843373
160 5AS 0.462264 0.744444
161 ADP BMA 0.461538 0.896104
162 2A5 0.458716 0.825
163 ADN 0.457447 0.776316
164 RAB 0.457447 0.776316
165 XYA 0.457447 0.776316
166 VMS 0.45614 0.772727
167 52H 0.45614 0.764045
168 54H 0.45614 0.772727
169 PAP 0.454545 0.881579
170 COD 0.454545 0.775281
171 ITT 0.453704 0.844156
172 NAD TDB 0.453125 0.92
173 NAD IBO 0.453125 0.92
174 A3P 0.45283 0.893333
175 NAQ 0.452555 0.875
176 8X1 0.452174 0.73913
177 TSB 0.452174 0.781609
178 5X8 0.449541 0.769231
179 ZID 0.449275 0.921053
180 5N5 0.447917 0.753247
181 80F 0.447761 0.91358
182 SSA 0.447368 0.764045
183 AMP DBH 0.447154 0.871795
184 P5A 0.445378 0.731183
185 DSZ 0.444444 0.784091
186 AHZ 0.444444 0.821429
187 A4D 0.443299 0.753247
188 EAD 0.442857 0.924051
189 PPS 0.442478 0.788235
190 6RE 0.442308 0.702381
191 7MC 0.44186 0.823529
192 ATR 0.441441 0.868421
193 DZD 0.440298 0.864198
194 DTA 0.44 0.769231
195 53H 0.439655 0.764045
196 5CA 0.439655 0.764045
197 YSA 0.439024 0.784091
198 38V 0.438849 0.843373
199 3AM 0.436893 0.855263
200 H1Q 0.436364 0.857143
201 MTA 0.435644 0.734177
202 NDC 0.434483 0.875
203 ALF ADP 3PG 0.434109 0.841463
204 AF3 ADP 3PG 0.434109 0.841463
205 A3N 0.433962 0.746835
206 J7C 0.433962 0.710843
207 AMP NAD 0.432836 0.933333
208 LSS 0.432203 0.747253
209 NSS 0.432203 0.764045
210 7D5 0.431373 0.810127
211 A2R 0.431034 0.907895
212 P1H 0.430556 0.901235
213 EP4 0.43 0.716049
214 7D3 0.429907 0.8125
215 9K8 0.429752 0.73913
216 AR6 AR6 0.428571 0.92
217 NVA LMS 0.428571 0.73913
218 ARU 0.428571 0.776471
219 7D4 0.427273 0.8125
220 3DH 0.427184 0.734177
221 A2P 0.425926 0.88
222 M2T 0.425743 0.698795
223 6FA 0.425676 0.823529
224 LEU LMS 0.425 0.736264
225 FB0 0.424658 0.75
226 NAJ PZO 0.423358 0.923077
227 SMM 0.422414 0.693182
228 4TA 0.422222 0.878049
229 0WD 0.422222 0.948052
230 GSU 0.421488 0.784091
231 KAA 0.421488 0.73913
232 NDE 0.42069 0.909091
233 7C5 0.420635 0.822785
234 IMO 0.420561 0.855263
235 ZAS 0.419048 0.728395
236 FDA 0.418919 0.837209
237 6AD 0.417391 0.819277
238 AAT 0.417391 0.714286
239 GJV 0.416667 0.694118
240 NJP 0.414815 0.897436
241 NWW 0.414141 0.72
242 NA7 0.413223 0.860759
243 MAO 0.412844 0.724138
244 JSQ 0.412281 0.85
245 HFD 0.412281 0.85
246 NAJ PYZ 0.411348 0.878049
247 DSH 0.411215 0.690476
248 SFG 0.410714 0.75641
249 CUU 0.410714 0.87013
250 SFD 0.410596 0.721649
251 FNK 0.409091 0.808989
252 V3L 0.408696 0.92
253 3AT 0.408696 0.87013
254 8PZ 0.408 0.784091
255 KOY 0.407692 0.831169
256 NO7 0.40678 0.860759
257 LQJ 0.404762 0.894737
258 B1U 0.404762 0.741935
259 ODP 0.404412 0.8875
260 S4M 0.40367 0.637363
261 6MZ 0.40367 0.857143
262 SA8 0.403509 0.714286
263 AV2 0.401709 0.822785
264 QXG 0.401639 0.741573
265 WSA 0.401515 0.793103
266 649 0.401515 0.75
267 NHD 0.40146 0.907895
268 FAD 0.401316 0.833333
269 FAS 0.401316 0.833333
270 SAI 0.4 0.740741
271 AVV 0.4 0.829268
272 NPW 0.4 0.9125
273 O02 0.4 0.829268
274 SAH 0.4 0.75
275 2AM 0.4 0.844156
276 62F 0.4 0.821429
277 NDP 0.4 0.948052
Similar Ligands (3D)
Ligand no: 1; Ligand: 4UU; Similar ligands found: 3
No: Ligand Similarity coefficient
1 V1N 0.8908
2 8Q2 0.8793
3 TYR AMP 0.8784
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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