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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: 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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