Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:602;
Valid;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
GOL A:603;
A:604;
A:606;
A:605;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
COA A:601;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(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: AMP; Similar ligands found: 382
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 AMP MG 0.818182 0.916667
7 A12 0.808824 0.931507
8 AP2 0.808824 0.931507
9 BA3 0.808824 0.943662
10 SRA 0.80303 0.944444
11 AP5 0.797101 0.943662
12 B4P 0.797101 0.943662
13 ATP 0.788732 0.971429
14 AN2 0.785714 0.957747
15 APC 0.777778 0.931507
16 AQP 0.777778 0.971429
17 5FA 0.777778 0.971429
18 ADX 0.774648 0.848101
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ACP 0.763889 0.944444
23 50T 0.763889 0.957747
24 25A 0.75641 0.971429
25 AR6 0.753425 0.943662
26 APR 0.753425 0.943662
27 PRX 0.753425 0.917808
28 ADP MG 0.75 0.90411
29 TAT 0.746667 0.931507
30 ACQ 0.746667 0.944444
31 RBY 0.743243 0.905405
32 SAP 0.743243 0.918919
33 AGS 0.743243 0.918919
34 ADV 0.743243 0.905405
35 AD9 0.743243 0.944444
36 BEF ADP 0.739726 0.88
37 ADP BEF 0.739726 0.88
38 ANP 0.723684 0.944444
39 ADP PO3 0.72 0.942857
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 ATP MG 0.710526 0.90411
43 ADN 0.709677 0.842857
44 XYA 0.709677 0.842857
45 RAB 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ALF ADP 0.683544 0.868421
54 ADP ALF 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ANP MG 0.675 0.893333
58 ADP VO4 0.675 0.930556
59 VO4 ADP 0.675 0.930556
60 5SV 0.670732 0.87013
61 OOB 0.670732 0.930556
62 8QN 0.670732 0.930556
63 PTJ 0.670588 0.894737
64 AOC 0.666667 0.84507
65 4AD 0.662651 0.893333
66 A1R 0.662651 0.881579
67 AMO 0.662651 0.905405
68 PAJ 0.662651 0.858974
69 5N5 0.661538 0.816901
70 DAL AMP 0.658537 0.90411
71 IMO 0.657534 0.928571
72 DLL 0.654762 0.930556
73 AHX 0.654762 0.87013
74 00A 0.654762 0.881579
75 5AS 0.653333 0.776471
76 5CD 0.651515 0.828571
77 A4D 0.651515 0.816901
78 3UK 0.647059 0.917808
79 ADP BMA 0.647059 0.891892
80 OAD 0.647059 0.917808
81 25L 0.643678 0.957747
82 PR8 0.639535 0.848101
83 WAQ 0.639535 0.881579
84 LAD 0.639535 0.858974
85 DTA 0.637681 0.808219
86 V3L 0.6375 0.971429
87 3DH 0.633803 0.794521
88 BIS 0.632184 0.906667
89 TXA 0.632184 0.905405
90 FYA 0.632184 0.930556
91 ME8 0.632184 0.8375
92 1ZZ 0.632184 0.8375
93 3OD 0.632184 0.917808
94 NB8 0.632184 0.87013
95 MTA 0.628571 0.794521
96 3AM 0.625 0.956522
97 EP4 0.623188 0.773333
98 A A 0.62069 0.971429
99 9SN 0.617977 0.87013
100 M2T 0.614286 0.753247
101 JB6 0.613636 0.881579
102 YAP 0.611111 0.893333
103 FA5 0.611111 0.905405
104 MYR AMP 0.606742 0.814815
105 G5A 0.604938 0.776471
106 XAH 0.604396 0.8375
107 4UV 0.597826 0.893333
108 71V 0.597403 0.906667
109 ATP A A A 0.593407 0.929577
110 PAP 0.592593 0.957143
111 G3A 0.591398 0.894737
112 2AM 0.589041 0.942857
113 5X8 0.5875 0.783784
114 TYR AMP 0.586957 0.88
115 6RE 0.586667 0.779221
116 6C6 0.585366 0.905405
117 4UU 0.585106 0.893333
118 G5P 0.585106 0.894737
119 AFH 0.585106 0.858974
120 7D3 0.584416 0.878378
121 A5A 0.583333 0.804878
122 TSB 0.581395 0.795181
123 AMP DBH 0.580645 0.891892
124 2A5 0.580247 0.891892
125 DSH 0.578947 0.74359
126 TAD 0.578947 0.858974
127 GTA 0.578947 0.860759
128 6IA 0.578313 0.858974
129 SSA 0.576471 0.776471
130 C2R 0.575342 0.876712
131 AMZ 0.575342 0.888889
132 7D4 0.575 0.878378
133 PGS 0.575 0.857143
134 ZAS 0.573333 0.786667
135 ATR 0.573171 0.942857
136 LAQ 0.572917 0.8375
137 PPS 0.571429 0.848101
138 AAM 0.571429 1
139 AIR 0.571429 0.927536
140 J7C 0.571429 0.789474
141 A3N 0.571429 0.783784
142 54H 0.569767 0.785714
143 VMS 0.569767 0.785714
144 52H 0.569767 0.776471
145 7MD 0.568421 0.8375
146 AR6 AR6 0.568421 0.916667
147 48N 0.56701 0.87013
148 YLP 0.56701 0.817073
149 OVE 0.565789 0.90411
150 UPA 0.565657 0.881579
151 2SA 0.564706 0.905405
152 S4M 0.564103 0.682353
153 53H 0.563218 0.776471
154 5CA 0.563218 0.776471
155 4UW 0.561224 0.858974
156 NAI 0.561224 0.881579
157 TXD 0.561224 0.881579
158 6V0 0.561224 0.87013
159 UP5 0.561224 0.893333
160 DND 0.561224 0.905405
161 NXX 0.561224 0.905405
162 NAX 0.561224 0.848101
163 NIA 0.56 0.820513
164 D5M 0.558442 0.902778
165 DA 0.558442 0.902778
166 MAO 0.556962 0.777778
167 AHZ 0.556701 0.814815
168 ARG AMP 0.556701 0.82716
169 ITT 0.555556 0.915493
170 TXE 0.555556 0.881579
171 TYM 0.555556 0.905405
172 OMR 0.555556 0.82716
173 5AD 0.552239 0.768116
174 A2R 0.551724 0.957747
175 LPA AMP 0.55102 0.814815
176 DSZ 0.550562 0.776471
177 LSS 0.550562 0.758621
178 NSS 0.550562 0.776471
179 YLB 0.55 0.817073
180 YLC 0.55 0.8375
181 4TC 0.55 0.87013
182 AP0 0.55 0.87013
183 P5A 0.549451 0.741573
184 139 0.54902 0.848101
185 A4P 0.544554 0.819277
186 NVA LMS 0.544444 0.758621
187 GJV 0.544304 0.769231
188 7D7 0.544118 0.763889
189 A7D 0.54321 0.797297
190 ALF ADP 3PG 0.54 0.835443
191 LA8 ALF 3PG 0.54 0.835443
192 AF3 ADP 3PG 0.54 0.835443
193 6K6 0.539326 0.957143
194 IOT 0.539216 0.829268
195 LEU LMS 0.538462 0.758621
196 A3G 0.538462 0.797297
197 A5D 0.535714 0.808219
198 7MC 0.534653 0.817073
199 T5A 0.533981 0.817073
200 YLA 0.533981 0.817073
201 ADJ 0.533981 0.82716
202 KAA 0.532609 0.75
203 GSU 0.532609 0.776471
204 7RA 0.531646 0.985507
205 SFG 0.53012 0.77027
206 SAH 0.529412 0.763158
207 AYB 0.528846 0.807229
208 CNA 0.528846 0.905405
209 N6P 0.527473 0.942029
210 8BR 0.525 0.931507
211 Y3J 0.521127 0.746479
212 YSA 0.520833 0.776471
213 7RP 0.518987 0.955882
214 G A A A 0.518868 0.87013
215 COD 0.518868 0.788235
216 BTX 0.518868 0.839506
217 NAD 0.518868 0.930556
218 MHZ 0.518072 0.714286
219 SA8 0.517647 0.725
220 6AD 0.517241 0.883117
221 DZD 0.514019 0.858974
222 BT5 0.514019 0.829268
223 RMB 0.5125 0.898551
224 SAI 0.511628 0.753247
225 AV2 0.511364 0.890411
226 NAD IBO 0.509434 0.868421
227 A3D 0.509259 0.917808
228 A3S 0.506024 0.808219
229 SAM 0.505747 0.707317
230 3AT 0.505747 0.943662
231 SMM 0.505618 0.702381
232 NA7 0.505376 0.931507
233 4TA 0.504673 0.804878
234 5GP 0.5 0.905405
235 EEM 0.5 0.707317
236 NEC 0.5 0.743243
237 AAT 0.5 0.725
238 G 0.5 0.905405
239 YLY 0.495495 0.807229
240 M24 0.495495 0.848101
241 7C5 0.494949 0.815789
242 DAT 0.494118 0.878378
243 A3T 0.494118 0.819444
244 FAI 0.493827 0.888889
245 P2P 0.493827 0.928571
246 1RB 0.493671 0.911765
247 NAE 0.491071 0.893333
248 NAJ PZO 0.490909 0.846154
249 TM1 0.489583 0.771084
250 A6D 0.489362 0.740741
251 PO4 PO4 A A A A PO4 0.489362 0.901408
252 A A A 0.489362 0.90411
253 S7M 0.488889 0.707317
254 DTP 0.488636 0.878378
255 101 0.4875 0.902778
256 RBZ 0.4875 0.873239
257 EAD 0.486957 0.848101
258 NAQ 0.486726 0.87013
259 U A G G 0.486239 0.881579
260 4YB 0.485149 0.758621
261 NDE 0.483051 0.931507
262 N0B 0.482456 0.817073
263 ZID 0.482456 0.917808
264 WSA 0.480769 0.785714
265 RGT 0.479592 0.931507
266 ARU 0.478723 0.835443
267 GGZ 0.478261 0.8
268 JLN 0.47561 0.863014
269 ANZ 0.475248 0.820513
270 ACK 0.475 0.885714
271 QQY 0.475 0.837838
272 NAJ PYZ 0.473684 0.848101
273 S8M 0.473118 0.779221
274 GEK 0.473118 0.734177
275 AVV 0.473118 0.87013
276 3AD 0.472973 0.828571
277 A U 0.471698 0.868421
278 P1H 0.470588 0.82716
279 AMP NAD 0.469565 0.88
280 0UM 0.468085 0.716049
281 RVP 0.467532 0.847222
282 649 0.466667 0.741573
283 Z5A 0.465517 0.776471
284 PMO 0.464286 0.873239
285 SXZ 0.463918 0.707317
286 62X 0.463158 0.682353
287 QQX 0.4625 0.826667
288 2VA 0.45977 0.797297
289 IMP 0.458824 0.90411
290 K15 0.458333 0.698795
291 CC5 0.458333 0.84058
292 AS 0.457831 0.855263
293 DDS 0.455556 0.851351
294 V1N 0.455446 0.943662
295 NJP 0.454545 0.918919
296 93A 0.453488 0.804878
297 G7M 0.453488 0.87013
298 7DD 0.453488 0.957143
299 3D1 0.453333 0.77027
300 3L1 0.453333 0.77027
301 NDC 0.45082 0.87013
302 FB0 0.45082 0.781609
303 0WD 0.45045 0.894737
304 26A 0.447368 0.76
305 2FA 0.447368 0.810811
306 CMP 0.447059 0.927536
307 2BA 0.447059 0.914286
308 D3Y 0.446809 0.786667
309 SO8 0.444444 0.786667
310 APU 0.444444 0.893333
311 VRT 0.444444 0.766234
312 KB1 0.444444 0.716049
313 FDA 0.443548 0.809524
314 PUA 0.443478 0.858974
315 ODP 0.441441 0.883117
316 6FA 0.44 0.817073
317 RP1 0.439024 0.864865
318 SP1 0.439024 0.864865
319 103 0.439024 0.861111
320 3NZ 0.438776 0.779221
321 7DT 0.438202 0.957143
322 U G A 0.436508 0.8375
323 NDP 0.436364 0.894737
324 NPW 0.436364 0.860759
325 MTP 0.434211 0.727273
326 NVA 2AD 0.433333 0.74026
327 FAD 0.433071 0.82716
328 SFD 0.433071 0.712766
329 FAS 0.433071 0.82716
330 TXP 0.432432 0.894737
331 IRN 0.432432 0.867647
332 NZQ 0.432432 0.883117
333 ZZB 0.432432 0.792683
334 FNK 0.430769 0.781609
335 62F 0.430769 0.8375
336 128 0.429907 0.752941
337 PLP AAD 0.429825 0.758621
338 PAX 0.428571 0.82716
339 6MD 0.428571 0.805556
340 1DA 0.428571 0.842857
341 SLU 0.426087 0.767442
342 XNP 0.424779 0.848101
343 12D 0.424528 0.761905
344 5F1 0.423077 0.72973
345 ETB 0.422414 0.809524
346 DCA 0.422414 0.8
347 WMP 0.421053 0.864865
348 GUO 0.421053 0.864865
349 FAY 0.416667 0.8375
350 38Y 0.415929 0.804878
351 5J9 0.415842 0.728395
352 NAD BBN 0.415385 0.817073
353 0T1 0.415254 0.8
354 COA 0.415254 0.8
355 KH3 0.415094 0.690476
356 FMP 0.413793 0.871429
357 U A C C 0.413793 0.857143
358 N01 0.413793 0.90411
359 RFL 0.413534 0.797619
360 NMN AMP PO4 0.412281 0.868421
361 NAD CJ3 0.409091 0.788235
362 GDP 0.408602 0.893333
363 GP2 0.408602 0.858974
364 NAP 0.408333 0.944444
365 NOC 0.407895 0.760563
366 CNV FAD 0.407407 0.770115
367 2ER 0.405941 0.831169
368 1PR 0.405941 0.820513
369 P5F 0.405797 0.8
370 TAP 0.404959 0.906667
371 CAO 0.404959 0.772727
372 AMX 0.404959 0.809524
373 COS 0.404959 0.781609
374 30N 0.404959 0.731183
375 XMP 0.402299 0.891892
376 G2P 0.402062 0.858974
377 APC G U 0.401709 0.833333
378 U A A U 0.401639 0.906667
379 CMX 0.401639 0.8
380 SCO 0.401639 0.8
381 NA0 0.401639 0.931507
382 F2N 0.4 0.790698
Ligand no: 2; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
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
Feedback