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: 242
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 ADP 0.597938 0.894737
12 B4P 0.597938 0.92
13 AP5 0.597938 0.92
14 4AD 0.59434 0.897436
15 AN2 0.591837 0.883117
16 ANP 0.588235 0.871795
17 1ZZ 0.587156 0.843373
18 ADX 0.585859 0.809524
19 M33 0.585859 0.883117
20 AMP 0.585106 0.893333
21 A 0.585106 0.893333
22 OOB 0.584906 0.959459
23 ATP 0.58 0.894737
24 50T 0.58 0.858974
25 ACP 0.58 0.871795
26 AMO 0.579439 0.909091
27 PAJ 0.579439 0.864198
28 WAQ 0.577982 0.886076
29 PR8 0.577982 0.853659
30 9SN 0.576577 0.898734
31 AQP 0.574257 0.894737
32 APR 0.574257 0.92
33 5FA 0.574257 0.894737
34 AR6 0.574257 0.92
35 DLL 0.574074 0.959459
36 00A 0.574074 0.910256
37 TXA 0.572727 0.909091
38 5SV 0.570093 0.807229
39 3UK 0.568807 0.946667
40 AGS 0.568627 0.85
41 SAP 0.568627 0.85
42 AD9 0.568627 0.871795
43 ABM 0.56701 0.87013
44 LAD 0.563636 0.864198
45 SRA 0.5625 0.848101
46 ATF 0.561905 0.860759
47 AHX 0.559633 0.851852
48 NB8 0.558559 0.875
49 PTJ 0.558559 0.875
50 ME8 0.558559 0.843373
51 ACQ 0.557692 0.871795
52 GAP 0.557692 0.896104
53 YAP 0.557522 0.922078
54 AMP MG 0.556701 0.846154
55 AP2 0.555556 0.860759
56 A12 0.555556 0.860759
57 AU1 0.554455 0.871795
58 YLC 0.55 0.865854
59 3OD 0.544643 0.921053
60 SON 0.544554 0.909091
61 FA5 0.54386 0.934211
62 LAQ 0.542373 0.843373
63 OAD 0.540541 0.921053
64 A1R 0.536364 0.839506
65 A22 0.53211 0.907895
66 MAP 0.53211 0.85
67 APC 0.528846 0.860759
68 TAT 0.528302 0.860759
69 25A 0.527273 0.92
70 XAH 0.525862 0.821429
71 YLP 0.525 0.823529
72 ADP MG 0.524272 0.858974
73 ADV 0.52381 0.884615
74 RBY 0.52381 0.884615
75 ADQ 0.522523 0.921053
76 6V0 0.520661 0.948052
77 BEF ADP 0.519231 0.8375
78 ADP BEF 0.519231 0.8375
79 DAL AMP 0.518182 0.907895
80 BIS 0.517544 0.839506
81 FYA 0.517544 0.883117
82 G3A 0.516949 0.875
83 IOT 0.516129 0.813953
84 MYR AMP 0.513043 0.821429
85 G5P 0.512605 0.875
86 YLB 0.512195 0.823529
87 ADP PO3 0.509434 0.893333
88 GTA 0.508333 0.843373
89 NAI 0.508197 0.960526
90 UP5 0.508197 0.922078
91 NAX 0.508197 0.924051
92 ATP MG 0.504673 0.858974
93 OMR 0.504065 0.833333
94 TYM 0.504065 0.934211
95 139 0.5 0.876543
96 4TC 0.5 0.898734
97 25L 0.5 0.907895
98 48N 0.5 0.875
99 ADP VO4 0.5 0.883117
100 YLA 0.5 0.845238
101 UPA 0.5 0.910256
102 VO4 ADP 0.5 0.883117
103 BT5 0.496124 0.813953
104 AYB 0.496063 0.813953
105 A4P 0.496 0.847059
106 TXD 0.495935 0.910256
107 NXX 0.495935 0.934211
108 DND 0.495935 0.934211
109 TXE 0.491935 0.910256
110 ADP ALF 0.490909 0.82716
111 ALF ADP 0.490909 0.82716
112 NAD 0.488372 0.933333
113 T5A 0.488189 0.890244
114 TYR AMP 0.487395 0.909091
115 ANP MG 0.486486 0.85
116 CNA 0.484375 0.909091
117 YLY 0.481203 0.813953
118 A5A 0.477477 0.790698
119 BTX 0.476923 0.802326
120 ADJ 0.476562 0.901235
121 AP0 0.47619 0.923077
122 LPA AMP 0.475806 0.821429
123 AFH 0.47541 0.864198
124 5CD 0.473684 0.763158
125 TAD 0.471545 0.841463
126 N0B 0.470588 0.86747
127 M24 0.470149 0.876543
128 A A 0.470085 0.894737
129 A3D 0.469697 0.921053
130 NAE 0.466667 0.897436
131 ATP A A A 0.466667 0.906667
132 JB6 0.466102 0.8625
133 AOC 0.466019 0.802632
134 G5A 0.463636 0.764045
135 7MD 0.463415 0.843373
136 5AS 0.462264 0.744444
137 ADP BMA 0.461538 0.896104
138 2A5 0.458716 0.825
139 ADN 0.457447 0.776316
140 XYA 0.457447 0.776316
141 RAB 0.457447 0.776316
142 54H 0.45614 0.772727
143 VMS 0.45614 0.772727
144 52H 0.45614 0.764045
145 ARG AMP 0.456 0.811765
146 COD 0.454545 0.775281
147 PAP 0.454545 0.881579
148 ITT 0.453704 0.844156
149 A3P 0.45283 0.893333
150 NAQ 0.452555 0.875
151 TSB 0.452174 0.781609
152 5X8 0.449541 0.769231
153 ZID 0.449275 0.921053
154 5N5 0.447917 0.753247
155 SSA 0.447368 0.764045
156 AMP DBH 0.447154 0.871795
157 P5A 0.445378 0.731183
158 AHZ 0.444444 0.821429
159 DSZ 0.444444 0.784091
160 G A A A 0.443609 0.851852
161 A4D 0.443299 0.753247
162 EAD 0.442857 0.924051
163 PPS 0.442478 0.788235
164 6RE 0.442308 0.702381
165 7MC 0.44186 0.823529
166 ATR 0.441441 0.868421
167 DZD 0.440298 0.864198
168 DTA 0.44 0.769231
169 53H 0.439655 0.764045
170 5CA 0.439655 0.764045
171 YSA 0.439024 0.784091
172 3AM 0.436893 0.855263
173 NAD IBO 0.43609 0.873418
174 MTA 0.435644 0.734177
175 NDC 0.434483 0.875
176 AF3 ADP 3PG 0.434109 0.841463
177 ALF ADP 3PG 0.434109 0.841463
178 LA8 ALF 3PG 0.434109 0.841463
179 A3N 0.433962 0.746835
180 J7C 0.433962 0.710843
181 LSS 0.432203 0.747253
182 NSS 0.432203 0.764045
183 7D5 0.431373 0.810127
184 A2R 0.431034 0.907895
185 P1H 0.430556 0.901235
186 EP4 0.43 0.716049
187 7D3 0.429907 0.8125
188 U A G G 0.42963 0.8625
189 AR6 AR6 0.428571 0.92
190 NVA LMS 0.428571 0.747253
191 ARU 0.428571 0.776471
192 7D4 0.427273 0.8125
193 3DH 0.427184 0.734177
194 A2P 0.425926 0.88
195 M2T 0.425743 0.698795
196 6FA 0.425676 0.823529
197 LEU LMS 0.425 0.747253
198 FB0 0.424658 0.75
199 NAJ PZO 0.423358 0.923077
200 SMM 0.422414 0.693182
201 4TA 0.422222 0.878049
202 0WD 0.422222 0.948052
203 GSU 0.421488 0.784091
204 KAA 0.421488 0.73913
205 NAJ PYZ 0.421429 0.853659
206 NDE 0.42069 0.909091
207 7C5 0.420635 0.822785
208 IMO 0.420561 0.855263
209 ZAS 0.419048 0.728395
210 FDA 0.418919 0.837209
211 AAT 0.417391 0.714286
212 6AD 0.417391 0.819277
213 GJV 0.416667 0.694118
214 NJP 0.414815 0.897436
215 NA7 0.413223 0.860759
216 MAO 0.412844 0.724138
217 DSH 0.411215 0.690476
218 SFG 0.410714 0.75641
219 SFD 0.410596 0.721649
220 FNK 0.409091 0.808989
221 V3L 0.408696 0.92
222 3AT 0.408696 0.87013
223 AMP NAD 0.408451 0.909091
224 A U 0.406015 0.897436
225 ODP 0.404412 0.8875
226 U G A 0.403974 0.843373
227 S4M 0.40367 0.637363
228 SA8 0.403509 0.714286
229 AV2 0.401709 0.822785
230 A A A 0.401639 0.858974
231 649 0.401515 0.75
232 WSA 0.401515 0.793103
233 NHD 0.40146 0.907895
234 FAS 0.401316 0.833333
235 FAD 0.401316 0.833333
236 AVV 0.4 0.829268
237 SAI 0.4 0.740741
238 62F 0.4 0.821429
239 SAH 0.4 0.75
240 NPW 0.4 0.9125
241 NDP 0.4 0.948052
242 2AM 0.4 0.844156
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BSR; Ligand: COA; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 5bsr.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQT ADP 0.03934 0.42491 2.04461
2 3HQP FDP 0.03654 0.41563 2.40481
3 2HHP FLC 0.002279 0.4322 2.64151
4 2ZWI C5P 0.03635 0.41919 2.68097
5 1JPA ANP 0.03726 0.42425 2.88462
6 1G27 BB1 0.0165 0.42061 2.97619
7 4NST ADP 0.04339 0.40267 2.98507
8 3JQ3 ADP 0.03206 0.42218 3.00546
9 4DS0 A2G GAL NAG FUC 0.001844 0.51241 3.06748
10 2X1L ADN 0.04863 0.41225 3.43511
11 4YH2 GSH 0.03146 0.42636 3.6036
12 5EFQ ADP 0.04187 0.40345 3.7464
13 4RI6 GSH 0.01897 0.43858 4.65116
14 3W6X HZP 0.04397 0.42369 4.80349
15 5EGM 5NY 0.03477 0.40208 4.83871
16 2J5V RGP 0.0155 0.452 4.90463
17 5F6U 5VK 0.03984 0.42154 5.09554
18 4EPM AMP 0.005469 0.43129 5.35055
19 1M2X MCO 0.03098 0.43613 5.38117
20 1KTG AMP 0.04715 0.41963 6.52174
21 5JY4 ISC 0.03103 0.41297 6.90537
22 4B2G V1N 0.002118 0.45319 7.01107
23 3W9R A8S 0.04947 0.40857 7.40741
24 5KOD AMP 0.000622 0.5038 7.56458
25 4JX1 CAH 0.04135 0.41118 8.84956
26 1V7Z CRN 0.0484 0.41236 10
27 1S17 GNR 0.0202 0.41632 11.1111
28 2NUO BGC 0.04182 0.42936 11.4754
29 2Y4N DLL 0.000003816 0.54924 12.5858
30 2Y4N PAC 0.00003569 0.53945 12.5858
31 3IWD M2T 0.03546 0.42365 14.5161
32 3N5O GSH 0.009313 0.43272 15.3191
33 4DG8 AMP 0.000001097 0.63764 24.5387
34 5N9X ATP 0.00000128 0.60694 25.3308
35 5N9X 8QN 0.00000116 0.60282 25.3308
36 5N9X THR 0.0005505 0.53594 25.3308
37 4DR9 BB2 0.03985 0.4074 28.125
38 5MST AMP 0.0000006471 0.63431 30.2583
39 5MST FUM 0.000001252 0.58985 30.2583
40 2Y4O DLL 0.0000003592 0.61991 33.1828
41 5HM3 649 0.00001645 0.51889 34.1328
42 5EY9 5SV 0.0000334 0.52227 34.3173
43 5OE4 3UK 0.0000001173 0.65542 35.1351
44 5MSD AMP 0.00000007911 0.69519 35.7934
45 5MSD BEZ 0.00000006074 0.67626 35.7934
46 4R0M FA5 0.0000001305 0.42925 35.7934
47 3NYQ MCA 0.0000000002766 0.7009 37.0297
48 3NYQ AMP 0.0000000002348 0.6973 37.0297
49 4GR5 APC 0.000002684 0.62546 37.4539
50 3E7W AMP 0.0000316 0.57037 38.9432
51 3DHV DAL AMP 0.000001576 0.60274 40.4297
52 4OXI GAP 0.0000001233 0.40846 41.3284
53 4GXQ ATP 0.0000003935 0.63087 41.502
54 1AMU AMP 0.000002309 0.62135 41.5129
55 4D57 ARG AMP 0.000000007386 0.62804 41.6974
56 3O84 HTJ 0.0000001267 0.62782 41.6974
57 5C5H 4YB 0.0000004178 0.59968 41.7219
58 4FUT ATP 0.000000899 0.6206 41.9483
59 1MDB AMP DBH 0.000000237 0.64813 42.6716
60 3C5E ATP 0.0000003752 0.50679 43.1734
61 3KXW 1ZZ 0.000002037 0.57017 43.5424
62 1PG4 COA 0.000000289 0.53278 43.7269
63 1PG4 PRX 0.000000289 0.53278 43.7269
64 1V25 ANP 0.00000000365 0.64509 43.9926
65 4RLQ 3SK 0.00000044 0.54077 44.1233
66 3CW9 01A 0.0000001954 0.60827 47.619
67 3CW9 AMP 0.000003379 0.60611 47.619
68 2D1S SLU 0.0000001754 0.5996 49.4465
69 5IE3 OXD 0.0000001137 0.4378 49.6109
70 5IE3 AMP 0.0000001137 0.4378 49.6109
Pocket No.: 2; Query (leader) PDB : 5BSR; Ligand: AMP; Similar sites found: 86
This union binding pocket(no: 2) in the query (biounit: 5bsr.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R75 PYR 0.008512 0.44927 0.922509
2 2Z49 AMG 0.02832 0.41988 1.62037
3 2WW2 SWA 0.03163 0.42009 1.66052
4 2J3M ATP 0.01739 0.40089 1.66052
5 2ZWI C5P 0.03902 0.40786 2.68097
6 3NKS ACJ 0.02916 0.40451 2.72537
7 1RZU ADP 0.0283 0.41527 2.8866
8 1G27 BB1 0.0132 0.41496 2.97619
9 3JQ3 ADP 0.02516 0.41797 3.00546
10 4DS0 A2G GAL NAG FUC 0.001205 0.51241 3.06748
11 3OJI PYV 0.0195 0.40407 3.1746
12 2X1L ADN 0.04745 0.40684 3.43511
13 4YH2 GSH 0.01329 0.44127 3.6036
14 2H3H BGC 0.04749 0.40683 3.83387
15 3QPB R1P 0.03907 0.40783 3.90071
16 5KJW 53C 0.02824 0.42218 3.98126
17 4RI6 GSH 0.0123 0.43858 4.65116
18 1FHX 4IP 0.04255 0.40586 4.65116
19 5F05 GSH 0.03842 0.40822 4.71698
20 4PNG GSF 0.03161 0.41646 4.80349
21 5EGM 5NY 0.02274 0.40096 4.83871
22 2J5V RGP 0.01066 0.45126 4.90463
23 4EPM AMP 0.003844 0.42699 5.35055
24 3BPX SAL 0.03186 0.42231 5.40541
25 5FPE 3TR 0.01055 0.44378 6.45995
26 4Y4V DAL 0.03848 0.40307 6.64207
27 5JY4 ISC 0.02177 0.41079 6.90537
28 3QDU CBS CBS 0.04821 0.40968 6.99301
29 4B2G V1N 0.001634 0.44656 7.01107
30 3VWX GSH 0.02106 0.43023 7.20721
31 5B19 TLA 0.0393 0.41131 7.32759
32 2GN3 MAN 0.0461 0.4195 7.53968
33 5KOD AMP 0.0003522 0.50367 7.56458
34 1I7Q PYR 0.04152 0.40992 7.77202
35 5G3L SIA 0.0441 0.40339 8.08081
36 3BMN AX3 0.03909 0.4052 9.02778
37 3VY6 BGC BGC 0.03857 0.41894 9.21986
38 2PKA BEN 0.04518 0.41356 10
39 2UYQ SAM 0.01952 0.4364 10.3226
40 1O5E 132 0.02202 0.41384 10.5882
41 1NME 159 0.04645 0.40728 10.8696
42 1S17 GNR 0.01385 0.41397 11.1111
43 2NUO BGC 0.03004 0.42936 11.4754
44 2Y4N DLL 0.000002426 0.54123 12.5858
45 2Y4N PAC 0.00002308 0.53363 12.5858
46 3IWD M2T 0.02447 0.42365 14.5161
47 3N5O GSH 0.009055 0.42268 15.3191
48 4DG8 AMP 0.0000004986 0.63764 24.5387
49 5N9X ATP 0.0000005861 0.60565 25.3308
50 5N9X 8QN 0.0000004877 0.60282 25.3308
51 5N9X THR 0.0003388 0.53594 25.3308
52 4DR9 BB2 0.0255 0.4074 28.125
53 5MST AMP 0.0000002798 0.63431 30.2583
54 5MST FUM 0.0000005114 0.58985 30.2583
55 2Y4O DLL 0.0000002483 0.60941 33.1828
56 5D6J ATP 0.000003423 0.40821 33.9483
57 5HM3 649 0.000006956 0.51871 34.1328
58 5EY9 5SV 0.00001363 0.52422 34.3173
59 5OE4 3UK 0.00000004628 0.65542 35.1351
60 5MSD AMP 0.00000003308 0.69519 35.7934
61 5MSD BEZ 0.00000002385 0.67626 35.7934
62 4R0M FA5 0.00000005061 0.49183 35.7934
63 3NYQ MCA 0.0000001757 0.57163 37.0297
64 3NYQ AMP 0.0000001381 0.57079 37.0297
65 4GR5 APC 0.000001275 0.62546 37.4539
66 3E7W AMP 0.00001622 0.57037 38.9432
67 3DHV DAL AMP 0.0000006673 0.6031 40.4297
68 4OXI GAP 0.00000004874 0.46732 41.3284
69 4GXQ ATP 0.0000001619 0.63087 41.502
70 1AMU AMP 0.000001075 0.62135 41.5129
71 4D57 ARG AMP 0.00000001557 0.59613 41.6974
72 3O84 HTJ 0.000001011 0.57171 41.6974
73 5C5H 4YB 0.00000186 0.5555 41.7219
74 4FUT ATP 0.0000003867 0.6206 41.9483
75 1MDB AMP DBH 0.00000009748 0.64813 42.6716
76 3C5E ATP 0.000001326 0.46116 43.1734
77 3KXW 1ZZ 0.0000008174 0.57026 43.5424
78 1PG4 PRX 0.0000241 0.4495 43.7269
79 1PG4 COA 0.0000241 0.4495 43.7269
80 1V25 ANP 0.000000001097 0.64385 43.9926
81 4RLQ 3SK 0.000003514 0.49279 44.1233
82 3CW9 AMP 0.000001567 0.60611 47.619
83 3CW9 01A 0.003115 0.41947 47.619
84 2D1S SLU 0.00000007108 0.59708 49.4465
85 5IE3 OXD 0.00000003979 0.50486 49.6109
86 5IE3 AMP 0.00000003979 0.50486 49.6109
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