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Receptor
PDB id Resolution Class Description Source Keywords
5BSU 1.75 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
4UV A:601;
Valid;
none;
submit data
507.347 C19 H18 N5 O10 P c1nc(...
MG A:603;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
GOL A:602;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: 4UV; Similar ligands found: 257
No: Ligand ECFP6 Tc MDL keys Tc
1 4UV 1 1
2 4UU 0.762376 1
3 4UW 0.700935 0.961039
4 CA0 0.666667 0.921053
5 5AL 0.642857 0.933333
6 A2D 0.630435 0.92
7 BA3 0.617021 0.92
8 SRP 0.613861 0.909091
9 OOB 0.61165 0.959459
10 8QN 0.61165 0.933333
11 B4P 0.610526 0.92
12 AP5 0.610526 0.92
13 ADP 0.610526 0.894737
14 AN2 0.604167 0.883117
15 AT4 0.604167 0.860759
16 PRX 0.602041 0.848101
17 ANP 0.6 0.871795
18 DLL 0.6 0.959459
19 1ZZ 0.598131 0.843373
20 M33 0.597938 0.883117
21 ADX 0.597938 0.809524
22 AMP 0.597826 0.893333
23 A 0.597826 0.893333
24 AD9 0.59596 0.871795
25 3UK 0.59434 0.946667
26 50T 0.591837 0.858974
27 HEJ 0.591837 0.894737
28 ATP 0.591837 0.894737
29 ACP 0.591837 0.871795
30 4AD 0.590476 0.897436
31 AMO 0.590476 0.909091
32 PAJ 0.590476 0.864198
33 WAQ 0.588785 0.886076
34 B5V 0.588785 0.934211
35 5FA 0.585859 0.894737
36 APR 0.585859 0.92
37 AR6 0.585859 0.92
38 AQP 0.585859 0.894737
39 00A 0.584906 0.910256
40 ME8 0.583333 0.843373
41 AGS 0.58 0.85
42 SAP 0.58 0.85
43 ABM 0.578947 0.87013
44 PR8 0.574074 0.853659
45 LAD 0.574074 0.864198
46 ATF 0.572816 0.860759
47 TXA 0.568807 0.909091
48 PTJ 0.568807 0.875
49 NB8 0.568807 0.875
50 GAP 0.568627 0.896104
51 ACQ 0.568627 0.871795
52 FA5 0.567568 0.934211
53 AP2 0.56701 0.860759
54 A12 0.56701 0.860759
55 5SV 0.566038 0.807229
56 AU1 0.565657 0.871795
57 9SN 0.558559 0.898734
58 SRA 0.557895 0.848101
59 SON 0.555556 0.909091
60 AHX 0.555556 0.851852
61 YAP 0.553571 0.922078
62 B5M 0.553571 0.922078
63 B5Y 0.553571 0.922078
64 T99 0.553398 0.860759
65 TAT 0.553398 0.860759
66 6YZ 0.552381 0.871795
67 OAD 0.550459 0.921053
68 ADQ 0.546296 0.921053
69 A3R 0.546296 0.839506
70 YLC 0.546219 0.865854
71 A22 0.542056 0.907895
72 BIS 0.540541 0.839506
73 3OD 0.540541 0.921053
74 APC 0.539216 0.860759
75 IOT 0.53719 0.813953
76 25A 0.537037 0.92
77 9ZA 0.537037 0.886076
78 9ZD 0.537037 0.886076
79 9X8 0.536364 0.873418
80 ADV 0.533981 0.884615
81 RBY 0.533981 0.884615
82 A1R 0.53211 0.839506
83 DQV 0.529915 0.933333
84 DAL AMP 0.527778 0.907895
85 MAP 0.527778 0.85
86 FYA 0.526786 0.883117
87 G3A 0.525862 0.875
88 LAQ 0.525424 0.843373
89 TYM 0.525 0.934211
90 MYR AMP 0.522124 0.821429
91 XAH 0.521739 0.821429
92 G5P 0.521368 0.875
93 YLP 0.521008 0.823529
94 ADP PO3 0.519231 0.893333
95 GTA 0.516949 0.843373
96 UP5 0.516667 0.922078
97 OMR 0.512397 0.833333
98 ADP VO4 0.509259 0.883117
99 VO4 ADP 0.509259 0.883117
100 25L 0.508772 0.907895
101 48N 0.508333 0.875
102 UPA 0.508197 0.910256
103 4TC 0.508197 0.898734
104 YLB 0.508197 0.823529
105 139 0.508065 0.876543
106 NAX 0.504132 0.924051
107 6V0 0.504132 0.948052
108 LMS 0.5 0.788235
109 ALF ADP 0.5 0.82716
110 ADP ALF 0.5 0.82716
111 YLA 0.496 0.845238
112 GA7 0.495798 0.860759
113 AFH 0.495798 0.864198
114 BT5 0.492188 0.813953
115 AYB 0.492063 0.813953
116 CNA 0.492063 0.909091
117 A4P 0.491935 0.847059
118 NXX 0.491803 0.934211
119 TXD 0.491803 0.910256
120 NAI 0.491803 0.960526
121 DND 0.491803 0.934211
122 TXE 0.487805 0.910256
123 COD 0.484375 0.775281
124 T5A 0.484127 0.890244
125 RAB 0.483516 0.776316
126 ADN 0.483516 0.776316
127 XYA 0.483516 0.776316
128 ADP BMA 0.482456 0.896104
129 TAD 0.479339 0.841463
130 TYR AMP 0.478992 0.897436
131 A A 0.478261 0.894737
132 M24 0.477273 0.876543
133 F2R 0.476562 0.823529
134 AOC 0.475248 0.802632
135 ATP A A A 0.474576 0.906667
136 NAD 0.472868 0.933333
137 A5A 0.472727 0.790698
138 G5A 0.472222 0.764045
139 5AS 0.471154 0.744444
140 ARG AMP 0.471074 0.811765
141 5CD 0.468085 0.763158
142 A4D 0.468085 0.753247
143 2A5 0.46729 0.825
144 N0B 0.466667 0.86747
145 YLY 0.466165 0.813953
146 80F 0.465649 0.91358
147 A3D 0.465649 0.921053
148 PAP 0.462963 0.881579
149 ITT 0.462264 0.844156
150 JB6 0.461538 0.8625
151 BTX 0.461538 0.802326
152 A3P 0.461538 0.893333
153 ADJ 0.460938 0.901235
154 AP0 0.460317 0.923077
155 5CA 0.460177 0.764045
156 TSB 0.460177 0.781609
157 LPA AMP 0.459677 0.821429
158 7MD 0.459016 0.843373
159 5N5 0.457447 0.753247
160 SSA 0.455357 0.764045
161 AMP DBH 0.454545 0.871795
162 NAE 0.451852 0.897436
163 AHZ 0.451613 0.821429
164 52H 0.451327 0.764045
165 VMS 0.451327 0.772727
166 54H 0.451327 0.772727
167 PPS 0.45045 0.788235
168 G A A A 0.450382 0.851852
169 ATR 0.449541 0.868421
170 DTA 0.44898 0.769231
171 NAQ 0.448529 0.875
172 8X1 0.447368 0.73913
173 53H 0.447368 0.764045
174 AR6 AR6 0.447154 0.92
175 3AM 0.445545 0.855263
176 MTA 0.444444 0.734177
177 5X8 0.444444 0.769231
178 J7C 0.442308 0.710843
179 A3N 0.442308 0.746835
180 AF3 ADP 3PG 0.440945 0.841463
181 P5A 0.440678 0.731183
182 U A 0.440298 0.910256
183 7D5 0.44 0.810127
184 NSS 0.439655 0.764045
185 DSZ 0.439655 0.784091
186 LSS 0.439655 0.747253
187 AMP NAD 0.439394 0.933333
188 A G 0.439394 0.8625
189 EAD 0.438849 0.924051
190 EP4 0.438776 0.716049
191 A2R 0.438596 0.907895
192 7D3 0.438095 0.8125
193 6AD 0.4375 0.819277
194 7MC 0.4375 0.823529
195 9K8 0.436975 0.73913
196 6RE 0.436893 0.702381
197 U A G G 0.43609 0.8625
198 DZD 0.43609 0.864198
199 NVA LMS 0.435897 0.73913
200 3DH 0.435644 0.734177
201 7D4 0.435185 0.8125
202 ZID 0.434783 0.921053
203 M2T 0.434343 0.698795
204 A2P 0.433962 0.88
205 LEU LMS 0.432203 0.73913
206 NDC 0.430556 0.875
207 IMO 0.428571 0.855263
208 KAA 0.428571 0.73913
209 V3L 0.428571 0.92
210 GSU 0.428571 0.784091
211 NAJ PYZ 0.427536 0.878049
212 7C5 0.427419 0.822785
213 ZAS 0.427184 0.728395
214 P1H 0.426573 0.901235
215 8PZ 0.42623 0.784091
216 SFD 0.425676 0.721649
217 AAT 0.424779 0.714286
218 ARU 0.423729 0.776471
219 YSA 0.422764 0.784091
220 AV2 0.421053 0.822785
221 FB0 0.42069 0.75
222 MAO 0.420561 0.724138
223 HFD 0.419643 0.85
224 NAJ PZO 0.419118 0.923077
225 649 0.418605 0.75
226 SFG 0.418182 0.75641
227 4TA 0.41791 0.878049
228 SMM 0.417391 0.693182
229 NDE 0.416667 0.909091
230 A U 0.412214 0.897436
231 6FA 0.412162 0.823529
232 GJV 0.411215 0.694118
233 S4M 0.411215 0.637363
234 SA8 0.410714 0.714286
235 A5D 0.410714 0.769231
236 ODP 0.410448 0.8875
237 4YB 0.409449 0.786517
238 NA7 0.408333 0.860759
239 2AM 0.407767 0.844156
240 WSA 0.407692 0.793103
241 0WD 0.407407 0.948052
242 SAH 0.40708 0.75
243 SAI 0.40708 0.740741
244 NEC 0.40566 0.708861
245 A3G 0.40566 0.759494
246 DSH 0.40566 0.690476
247 FDA 0.405405 0.837209
248 FNK 0.405229 0.808989
249 SAM 0.403509 0.697674
250 3AT 0.403509 0.87013
251 PUA 0.402878 0.864198
252 P5F 0.402516 0.827586
253 APU 0.401515 0.897436
254 NJP 0.4 0.897436
255 N6P 0.4 0.866667
256 EEM 0.4 0.697674
257 5AD 0.4 0.706667
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: 105
This union binding pocket(no: 1) in the query (biounit: 5bsr.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 5HV7 RBL 1.83486
2 4KCT FDP 2.02952
3 1YQT ADP 2.04461
4 5YV5 ADP 2.05224
5 3T4L ZEA 2.22222
6 3HQP FDP 2.40481
7 1KKR 2AS 2.42131
8 2HHP FLC 2.64151
9 2ZWI C5P 2.68097
10 5GQI ATP 2.83401
11 1JPA ANP 2.88462
12 1G27 BB1 2.97619
13 4NST ADP 2.98507
14 3JQ3 ADP 3.00546
15 4DS0 A2G GAL NAG FUC 3.06748
16 4WOE ADP 3.13653
17 2WQ4 SFU 3.20513
18 2X1L ADN 3.43511
19 3WR7 COA 3.52941
20 4YH2 GSH 3.6036
21 3FSY SCA 3.61446
22 5XIO HFG 3.61446
23 6GSG RCO 3.65535
24 1FW1 GSH 3.7037
25 5EFQ ADP 3.7464
26 1AUA BOG 4.39189
27 4RI6 GSH 4.65116
28 5IFS ADP 4.79705
29 3W6X HZP 4.80349
30 5EGM 5NY 4.83871
31 2J5V RGP 4.90463
32 5F6U 5VK 5.09554
33 2B4D COA 5.26316
34 4EPM AMP 5.35055
35 1M2X MCO 5.38117
36 2RDG NDG FUC SIA GAL 6.12245
37 2V05 CHT 6.43087
38 1KTG AMP 6.52174
39 5NNS AKR 6.66667
40 5JY4 ISC 6.90537
41 5JXZ ISC 6.90537
42 5JXZ ISJ 6.90537
43 4B2G V1N 7.01107
44 3VWX GSH 7.20721
45 3W9R A8S 7.40741
46 5KOD AMP 7.56458
47 5GP0 GPP 8.05369
48 4JX1 CAH 8.84956
49 6GKV SAH 9.11681
50 3M6P BB2 9.84456
51 1V7Z CRN 10
52 1S17 GNR 11.1111
53 2GUC MAN 11.4754
54 2NUO BGC 11.4754
55 2GUD MAN 11.4754
56 2NU5 NAG 11.4754
57 2HYR BGC GLC 11.4754
58 2HYQ MAN MAN 11.4754
59 3IWD M2T 14.5161
60 3N5O GSH 15.3191
61 4DG8 AMP 24.5387
62 5N9X ATP 25.3308
63 5N9X 8QN 25.3308
64 5N9X THR 25.3308
65 4DR9 BB2 28.125
66 1UGX GAL MGC 30
67 5MST AMP 30.2583
68 5MST FUM 30.2583
69 2Y4O DLL 33.1828
70 5D6J ATP 33.9483
71 5HM3 649 34.1328
72 5EY9 5SV 34.3173
73 5OE4 3UK 35.1351
74 5MSD AMP 35.7934
75 5MSD BEZ 35.7934
76 4R0M FA5 35.7934
77 3NYQ MCA 37.0297
78 3NYQ AMP 37.0297
79 4GR5 APC 37.4539
80 3E7W AMP 38.9432
81 5N81 8Q2 39.5785
82 3DHV DAL AMP 40.4297
83 4OXI GAP 41.3284
84 4GXQ ATP 41.502
85 1AMU AMP 41.5129
86 4D57 ARG AMP 41.6974
87 3O84 HTJ 41.6974
88 5C5H 4YB 41.7219
89 4FUT ATP 41.9483
90 1RY2 AMP 42.0664
91 1MDB AMP DBH 42.6716
92 2V7B BEZ 42.7221
93 3C5E ATP 43.1734
94 3KXW 1ZZ 43.5424
95 1PG4 PRX 43.7269
96 1PG4 COA 43.7269
97 1V25 ANP 43.9926
98 4RLQ 3SK 44.1233
99 5WM2 SAL 45.203
100 5WM2 AMP 45.203
101 3CW9 01A 47.619
102 3CW9 AMP 47.619
103 2D1S SLU 49.4465
104 5IE3 OXD 49.6109
105 5IE3 AMP 49.6109
Pocket No.: 2; Query (leader) PDB : 5BSR; Ligand: AMP; Similar sites found with APoc: 131
This union binding pocket(no: 2) in the query (biounit: 5bsr.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 3R75 PYR 0.922509
3 2Z3U CRR 1.17647
4 2Z49 AMG 1.62037
5 2WW2 SWA 1.66052
6 2J3M PRI 1.66052
7 2J3M ATP 1.66052
8 1GPJ CIT 1.73267
9 5HV7 RBL 1.83486
10 1YQT ADP 2.04461
11 5YV5 ADP 2.05224
12 3T4L ZEA 2.22222
13 2ZWI C5P 2.68097
14 4ZM4 PLP 2.68456
15 3NKS ACJ 2.72537
16 1RZU ADP 2.8866
17 1G27 BB1 2.97619
18 3JQ3 ADP 3.00546
19 4DS0 A2G GAL NAG FUC 3.06748
20 4WOE ADP 3.13653
21 3OJI PYV 3.1746
22 4URF 1PS 3.22581
23 2X1L ADN 3.43511
24 4YH2 GSH 3.6036
25 5XIO HFG 3.61446
26 6E1Q CFA 3.69004
27 1FW1 GSH 3.7037
28 2H3H BGC 3.83387
29 6CWH 6LA 3.84615
30 3QPB R1P 3.90071
31 5KJW 53C 3.98126
32 3CB0 FMN 4.04624
33 1AUA BOG 4.39189
34 1O5O U5P 4.52489
35 4RI6 GSH 4.65116
36 1FHX 4IP 4.65116
37 5F05 GSH 4.71698
38 4PNG GSF 4.80349
39 5EGM 5NY 4.83871
40 5WZU 7W3 4.87805
41 2J5V RGP 4.90463
42 4EPM AMP 5.35055
43 3BPX SAL 5.40541
44 1MQ0 BRD 5.71429
45 1LYX PGA 6.04839
46 2RDG NDG FUC SIA GAL 6.12245
47 1H8P PC 6.42202
48 2V05 CHT 6.43087
49 5FPE 3TR 6.45995
50 4Y4V DAL 6.64207
51 5NNS AKR 6.66667
52 5JY4 ISC 6.90537
53 5JXZ ISJ 6.90537
54 5JXZ ISC 6.90537
55 3QDX CBS 6.99301
56 3QDW NDG 6.99301
57 4B2G V1N 7.01107
58 3VWX GSH 7.20721
59 5B19 TLA 7.32759
60 2GN3 MAN 7.53968
61 5KOD AMP 7.56458
62 2POC UD1 7.62943
63 1I7Q PYR 7.77202
64 5WHT SIA 7.97101
65 5GP0 GPP 8.05369
66 5G3L SIA 8.08081
67 3FD5 AP2 8.12183
68 3R51 MMA 8.125
69 1NBU PH2 8.40336
70 1C3X 8IG 9.02256
71 3BMN AX3 9.02778
72 1OGX EQU 9.16031
73 3VY6 BGC BGC 9.21986
74 3M6P BB2 9.84456
75 2PKA BEN 10
76 2UYQ SAM 10.3226
77 1O5E 132 10.5882
78 1NME 159 10.8696
79 1S17 GNR 11.1111
80 2GUC MAN 11.4754
81 2NUO BGC 11.4754
82 2GUD MAN 11.4754
83 2NU5 NAG 11.4754
84 2HYR BGC GLC 11.4754
85 2HYQ MAN MAN 11.4754
86 3IWD M2T 14.5161
87 3N5O GSH 15.3191
88 4DG8 AMP 24.5387
89 5N9X 8QN 25.3308
90 5N9X THR 25.3308
91 5N9X ATP 25.3308
92 4DR9 BB2 28.125
93 5MST AMP 30.2583
94 5MST FUM 30.2583
95 2Y4O DLL 33.1828
96 5D6J ATP 33.9483
97 5HM3 649 34.1328
98 5EY9 5SV 34.3173
99 5OE4 3UK 35.1351
100 5MSD AMP 35.7934
101 5MSD BEZ 35.7934
102 4R0M FA5 35.7934
103 3NYQ MCA 37.0297
104 3NYQ AMP 37.0297
105 4GR5 APC 37.4539
106 3E7W AMP 38.9432
107 5N81 8Q2 39.5785
108 3DHV DAL AMP 40.4297
109 4OXI GAP 41.3284
110 4GXQ ATP 41.502
111 1AMU AMP 41.5129
112 4D57 ARG AMP 41.6974
113 3O84 HTJ 41.6974
114 5C5H 4YB 41.7219
115 4FUT ATP 41.9483
116 1RY2 AMP 42.0664
117 1MDB AMP DBH 42.6716
118 2V7B BEZ 42.7221
119 3C5E ATP 43.1734
120 3KXW 1ZZ 43.5424
121 1PG4 COA 43.7269
122 1PG4 PRX 43.7269
123 1V25 ANP 43.9926
124 4RLQ 3SK 44.1233
125 5WM2 SAL 45.203
126 5WM2 AMP 45.203
127 3CW9 AMP 47.619
128 3CW9 01A 47.619
129 2D1S SLU 49.4465
130 5IE3 AMP 49.6109
131 5IE3 OXD 49.6109
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