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Receptor
PDB id Resolution Class Description Source Keywords
5BSW 2.1 Å EC: 6.2.1.12 CRYSTAL STRUCTURE OF 4-COUMARATE:COA LIGASE DELTA-V341 MUTAN COMPLEXED WITH FERULOYL 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
4UW A:600;
B:600;
Valid;
Valid;
none;
none;
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523.39 C20 H22 N5 O10 P COC1=...
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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: 4UW; Similar ligands found: 237
No: Ligand ECFP6 Tc MDL keys Tc
1 4UW 1 1
2 4UU 0.752381 0.961039
3 4UV 0.700935 0.961039
4 CA0 0.626263 0.886076
5 5AL 0.621359 0.922078
6 A2D 0.591837 0.884615
7 PAJ 0.587156 0.855422
8 1ZZ 0.580357 0.857143
9 BA3 0.58 0.884615
10 SRP 0.579439 0.875
11 M33 0.578431 0.897436
12 8QN 0.577982 0.922078
13 ADP 0.574257 0.860759
14 AP5 0.574257 0.884615
15 B4P 0.574257 0.884615
16 ACP 0.572816 0.839506
17 4AD 0.572727 0.864198
18 AT4 0.568627 0.829268
19 AN2 0.568627 0.85
20 00A 0.567568 0.876543
21 DLL 0.567568 0.922078
22 PRX 0.567308 0.839506
23 TXA 0.566372 0.898734
24 PTJ 0.566372 0.865854
25 ANP 0.566038 0.839506
26 OOB 0.563636 0.922078
27 ADX 0.563107 0.781609
28 AMP 0.561224 0.858974
29 A 0.561224 0.858974
30 ABM 0.56 0.884615
31 AMO 0.558559 0.875
32 HEJ 0.557692 0.860759
33 ATP 0.557692 0.860759
34 50T 0.557692 0.82716
35 PR8 0.557522 0.823529
36 WAQ 0.557522 0.853659
37 ME8 0.552632 0.857143
38 5FA 0.552381 0.860759
39 APR 0.552381 0.884615
40 AR6 0.552381 0.884615
41 AQP 0.552381 0.860759
42 ACQ 0.551402 0.839506
43 5SV 0.54955 0.821429
44 AP2 0.54902 0.829268
45 A12 0.54902 0.829268
46 3UK 0.548673 0.910256
47 AGS 0.54717 0.819277
48 SAP 0.54717 0.819277
49 AD9 0.54717 0.839506
50 B5V 0.54386 0.898734
51 LAD 0.54386 0.833333
52 ATF 0.541284 0.829268
53 AHX 0.539823 0.821429
54 3OD 0.53913 0.910256
55 NB8 0.53913 0.843373
56 B5Y 0.538462 0.911392
57 B5M 0.538462 0.911392
58 SON 0.538462 0.875
59 LAQ 0.53719 0.813953
60 GAP 0.537037 0.8625
61 6YZ 0.536364 0.839506
62 OAD 0.535088 0.910256
63 AU1 0.533333 0.839506
64 YLC 0.532258 0.857143
65 A3R 0.530973 0.809524
66 9SN 0.529915 0.865854
67 A22 0.526786 0.873418
68 FA5 0.525424 0.898734
69 YAP 0.525424 0.8875
70 SRA 0.524752 0.817073
71 APC 0.523364 0.829268
72 T99 0.522936 0.829268
73 TAT 0.522936 0.829268
74 9ZA 0.522124 0.9
75 9ZD 0.522124 0.9
76 25A 0.522124 0.884615
77 9X8 0.521739 0.864198
78 YLP 0.520325 0.837209
79 RBY 0.518519 0.851852
80 ADV 0.518519 0.851852
81 ADQ 0.517544 0.886076
82 A1R 0.517544 0.809524
83 DAL AMP 0.513274 0.897436
84 G3A 0.512397 0.843373
85 IOT 0.511811 0.786517
86 MYR AMP 0.508475 0.835294
87 XAH 0.508333 0.793103
88 G5P 0.508197 0.843373
89 YLB 0.507937 0.816092
90 GTA 0.504065 0.857143
91 NAI 0.504 0.924051
92 BIS 0.5 0.809524
93 OMR 0.5 0.847059
94 TYM 0.5 0.898734
95 MAP 0.5 0.819277
96 48N 0.496 0.888889
97 25L 0.495798 0.873418
98 AYB 0.492308 0.806818
99 NAX 0.492063 0.890244
100 DQV 0.491935 0.897436
101 ADP PO3 0.490909 0.858974
102 FYA 0.487395 0.85
103 LMS 0.485437 0.761364
104 T5A 0.484615 0.880952
105 YLA 0.484615 0.816092
106 139 0.484615 0.845238
107 AP0 0.484375 0.9125
108 4TC 0.484375 0.865854
109 GA7 0.483871 0.851852
110 VO4 ADP 0.482456 0.85
111 ADP VO4 0.482456 0.85
112 BT5 0.481203 0.786517
113 CNA 0.480916 0.875
114 A4P 0.48062 0.818182
115 6V0 0.480315 0.9125
116 DND 0.480315 0.898734
117 TXD 0.480315 0.876543
118 UP5 0.480315 0.8875
119 NXX 0.480315 0.898734
120 YLY 0.477941 0.827586
121 TXE 0.476562 0.876543
122 ADP ALF 0.473684 0.797619
123 ALF ADP 0.473684 0.797619
124 UPA 0.472868 0.876543
125 LPA AMP 0.472441 0.793103
126 ADP BMA 0.470588 0.8625
127 TAD 0.468254 0.811765
128 A A 0.466667 0.860759
129 F2R 0.466165 0.795455
130 ATP A A A 0.463415 0.871795
131 JB6 0.46281 0.831325
132 NAD 0.462687 0.897436
133 COD 0.462687 0.769231
134 ADJ 0.462121 0.869048
135 A5A 0.46087 0.784091
136 AFH 0.460317 0.833333
137 5AS 0.458716 0.73913
138 N0B 0.457143 0.837209
139 M24 0.456522 0.845238
140 TYR AMP 0.456 0.864198
141 A3D 0.455882 0.910256
142 AHZ 0.453125 0.835294
143 54H 0.452991 0.766667
144 VMS 0.452991 0.766667
145 52H 0.452991 0.758242
146 BTX 0.451852 0.775281
147 G A A A 0.451852 0.821429
148 PAP 0.451327 0.848101
149 A3P 0.449541 0.858974
150 TSB 0.449153 0.775281
151 8X1 0.449153 0.715789
152 7MD 0.448819 0.813953
153 ARG AMP 0.448819 0.784091
154 AOC 0.448598 0.772152
155 G5A 0.447368 0.73913
156 NAE 0.442857 0.8875
157 P5A 0.442623 0.708333
158 2A5 0.442478 0.795181
159 A G 0.441176 0.831325
160 EAD 0.440559 0.91358
161 5CD 0.44 0.734177
162 NAQ 0.439716 0.865854
163 PPS 0.439655 0.761364
164 7MC 0.439394 0.837209
165 9K8 0.439024 0.734043
166 RAB 0.438776 0.746835
167 ADN 0.438776 0.746835
168 XYA 0.438776 0.746835
169 ATR 0.438596 0.835443
170 DZD 0.437956 0.833333
171 U A G G 0.437956 0.831325
172 53H 0.436975 0.758242
173 ZID 0.43662 0.886076
174 80F 0.434783 0.880952
175 LEU LMS 0.434426 0.734043
176 MTA 0.432692 0.75
177 FB0 0.432432 0.763441
178 SSA 0.432203 0.73913
179 5N5 0.43 0.725
180 DSZ 0.429752 0.758242
181 LSS 0.429752 0.741935
182 A2R 0.428571 0.873418
183 7D5 0.428571 0.780488
184 P1H 0.428571 0.891566
185 7D3 0.427273 0.783133
186 EP4 0.427184 0.731707
187 AR6 AR6 0.426357 0.884615
188 NVA LMS 0.42623 0.734043
189 6RE 0.425926 0.678161
190 A4D 0.425743 0.725
191 5CA 0.425 0.73913
192 7D4 0.424779 0.783133
193 ITT 0.424779 0.8125
194 3DH 0.424528 0.728395
195 6FA 0.423841 0.816092
196 A2P 0.423423 0.846154
197 M2T 0.423077 0.714286
198 DTA 0.423077 0.740741
199 NDC 0.422819 0.843373
200 AMP DBH 0.421875 0.839506
201 AF3 ADP 3PG 0.421053 0.811765
202 5X8 0.421053 0.740741
203 3AM 0.420561 0.822785
204 4TA 0.42029 0.869048
205 AMP NAD 0.42029 0.897436
206 0WD 0.42029 0.9125
207 A3N 0.418182 0.719512
208 J7C 0.418182 0.686047
209 NSS 0.418033 0.73913
210 6AD 0.415254 0.833333
211 ARU 0.414634 0.770115
212 U A 0.411348 0.876543
213 NA7 0.41129 0.829268
214 FAD 0.409091 0.825581
215 SFD 0.409091 0.717172
216 FAS 0.409091 0.825581
217 NDP 0.408759 0.9125
218 SMM 0.408333 0.727273
219 KAA 0.408 0.715789
220 GSU 0.408 0.758242
221 FDA 0.407895 0.829545
222 7C5 0.407692 0.792683
223 FNK 0.407643 0.802198
224 V3L 0.40678 0.884615
225 IMO 0.405405 0.822785
226 FAY 0.405063 0.835294
227 P5F 0.404908 0.820225
228 AAT 0.403361 0.689655
229 YSA 0.403101 0.758242
230 NJP 0.402878 0.864198
231 S4M 0.401786 0.67033
232 GJV 0.401786 0.670455
233 SA8 0.401709 0.729412
234 NAJ PZO 0.401408 0.888889
235 NDE 0.4 0.875
236 A A A 0.4 0.82716
237 NAJ PYZ 0.4 0.847059
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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