Receptor
PDB id Resolution Class Description Source Keywords
3U8X 2 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF A CHIMERA CONTAINING THE N-TERMINAL DOM (RESIDUES 8-29) OF DROSOPHILA CIBOULOT AND THE C-TERMINAL D( RESIDUES 18-44) OF BOVINE THYMOSIN-BETA4, BOUND TO G-ACTIN ORYCTOLAGUS CUNICULUS PROTEIN-PROTEIN COMPLEX CONTRACTILE PROTEIN PROTEIN BINDIN
Ref.: HOW A SINGLE RESIDUE IN INDIVIDUAL BETA-THYMOSIN/WH CONTROLS THEIR FUNCTIONS IN ACTIN ASSEMBLY EMBO J. V. 31 1000 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP C:501;
Part of Protein;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
ATP MG A:501;
Valid;
none;
submit data
527.455 n/a P(=O)...
MG C:502;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SJH 1.75 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF A CHIMERA CONTAINING THE N-TERMINAL DOM (RESIDUES 8-29) OF DROSOPHILA CIBOULOT AND THE C-TERMINAL D( RESIDUES 18-44) OF BOVINE THYMOSIN-BETA4, BOUND TO G-ACTINLA TRUNCULIN A ORYCTOLAGUS CUNICULUS PROTEIN-PROTEIN COMPLEX CONTRACTILE PROTEIN PROTEIN BINDIN
Ref.: HOW A SINGLE RESIDUE IN INDIVIDUAL BETA-THYMOSIN/WH CONTROLS THEIR FUNCTIONS IN ACTIN ASSEMBLY EMBO J. V. 31 1000 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 3U8X - ATP MG n/a n/a
2 3SJH - LAR C22 H31 N O5 S C[C@H]/1CC....
3 3U9D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 3U8X - ATP MG n/a n/a
2 3SJH - LAR C22 H31 N O5 S C[C@H]/1CC....
3 3U9D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 4PL8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3U9Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3U8X - ATP MG n/a n/a
4 3SJH - LAR C22 H31 N O5 S C[C@H]/1CC....
5 3U9D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ATP MG; Similar ligands found: 376
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP PO3 1 1
2 ATP MG 1 1
3 ADP BEF 0.888889 1
4 ADP MG 0.888889 1
5 BEF ADP 0.831169 0.971429
6 ATP A 0.813953 0.985507
7 ATP A A A 0.813953 0.985507
8 ALF ADP 0.8 0.918919
9 VO4 ADP 0.8 0.944444
10 AMP MG 0.756757 0.985294
11 ANP MG 0.756098 0.957747
12 ADP BMA 0.735632 0.944444
13 A 0.72 0.942857
14 AMP 0.72 0.942857
15 A2D 0.714286 0.943662
16 45A 0.714286 0.916667
17 ABM 0.714286 0.916667
18 GAP 0.710843 0.944444
19 ADP 0.708861 0.943662
20 APC MG 0.707317 0.971429
21 AR6 AR6 0.702128 0.971429
22 PO4 PO4 A A A A PO4 0.696629 0.956522
23 AP2 0.696203 0.905405
24 BA3 0.696203 0.943662
25 A12 0.696203 0.905405
26 B4P 0.6875 0.943662
27 AP5 0.6875 0.943662
28 AT4 0.679012 0.905405
29 AN2 0.679012 0.930556
30 APC 0.674699 0.905405
31 M33 0.670732 0.930556
32 DAL AMP 0.670455 0.957747
33 SRA 0.666667 0.891892
34 HEJ 0.662651 0.943662
35 ACP 0.662651 0.917808
36 ATP 0.662651 0.943662
37 50T 0.662651 0.90411
38 AR6 0.654762 0.943662
39 APR 0.654762 0.943662
40 AQP 0.654762 0.943662
41 5FA 0.654762 0.943662
42 AHZ 0.653061 0.860759
43 ACQ 0.651163 0.917808
44 AU1 0.650602 0.917808
45 CA0 0.650602 0.917808
46 ADX 0.650602 0.848101
47 AD9 0.647059 0.917808
48 RBY 0.647059 0.905405
49 AGS 0.647059 0.893333
50 ADV 0.647059 0.905405
51 KG4 0.642857 0.917808
52 PRX 0.635294 0.891892
53 ALF ADP 3PG 0.633663 0.883117
54 AF3 ADP 3PG 0.633663 0.883117
55 ANP 0.632184 0.917808
56 TAT 0.632184 0.905405
57 T99 0.632184 0.905405
58 6YZ 0.629214 0.917808
59 NAD IBO 0.627451 0.971429
60 NAD TDB 0.627451 0.971429
61 4TA 0.622642 0.85
62 MYR AMP 0.621053 0.860759
63 ATF 0.617977 0.905405
64 LMS 0.6125 0.825
65 5AL 0.606742 0.930556
66 8LE 0.606742 0.893333
67 V2G 0.606742 0.87013
68 HQG 0.604396 0.930556
69 SON 0.6 0.905405
70 MAP 0.597826 0.893333
71 A22 0.597826 0.930556
72 AMP DBH 0.59596 0.917808
73 8LH 0.593407 0.905405
74 SRP 0.593407 0.905405
75 AMP NAD 0.592593 0.957747
76 9X8 0.589474 0.893333
77 5N5 0.586667 0.816901
78 ADQ 0.585106 0.917808
79 A1R 0.585106 0.881579
80 A3R 0.585106 0.881579
81 ARG AMP 0.584158 0.85
82 ADN 0.581081 0.842857
83 XYA 0.581081 0.842857
84 RAB 0.581081 0.842857
85 QA7 0.580645 0.893333
86 8LQ 0.580645 0.905405
87 JNT 0.578947 0.917808
88 AOC 0.578313 0.84507
89 NAJ PZO 0.576577 0.894737
90 OZV 0.574468 0.943662
91 5SV 0.574468 0.846154
92 OOB 0.574468 0.930556
93 8QN 0.574468 0.930556
94 25A 0.574468 0.943662
95 9ZD 0.574468 0.881579
96 9ZA 0.574468 0.881579
97 Z5A 0.573913 0.819277
98 OAD 0.572917 0.917808
99 NAJ PYZ 0.570175 0.85
100 5AS 0.569767 0.776471
101 AMO 0.568421 0.905405
102 4AD 0.568421 0.918919
103 PAJ 0.568421 0.858974
104 LPA AMP 0.567308 0.860759
105 NAD 0.563636 0.957747
106 DLL 0.5625 0.930556
107 AHX 0.5625 0.87013
108 00A 0.5625 0.881579
109 BIS 0.561224 0.881579
110 3OD 0.561224 0.917808
111 A4D 0.558442 0.816901
112 5CD 0.558442 0.828571
113 3UK 0.556701 0.917808
114 25L 0.555556 0.930556
115 A3D 0.553571 0.944444
116 7MD 0.553398 0.8375
117 AFH 0.553398 0.858974
118 WAQ 0.55102 0.881579
119 B5V 0.55102 0.905405
120 LAD 0.55102 0.858974
121 PR8 0.55102 0.848101
122 H1Q 0.550562 0.929577
123 9SN 0.55 0.87013
124 GTP MG 0.547368 0.905405
125 1ZZ 0.545455 0.8375
126 JB6 0.545455 0.881579
127 ME8 0.545455 0.8375
128 TXA 0.545455 0.905405
129 PTJ 0.545455 0.87013
130 FYA 0.545455 0.90411
131 NB8 0.545455 0.87013
132 KMQ 0.544554 0.905405
133 EP4 0.5375 0.773333
134 7D5 0.536585 0.851351
135 NAE 0.534483 0.918919
136 G5A 0.532609 0.776471
137 A5A 0.531915 0.804878
138 M2T 0.530864 0.776316
139 DTA 0.530864 0.808219
140 3DH 0.53012 0.794521
141 NAQ 0.529915 0.894737
142 B5Y 0.529412 0.893333
143 B5M 0.529412 0.893333
144 FA5 0.529412 0.905405
145 G3A 0.528846 0.87013
146 7D3 0.528736 0.853333
147 ZID 0.525424 0.944444
148 LEU LMS 0.525253 0.767442
149 MTA 0.52439 0.794521
150 XAH 0.524272 0.8375
151 G5P 0.52381 0.87013
152 A3P 0.522727 0.942857
153 PAP 0.521739 0.929577
154 4UV 0.519231 0.893333
155 GTA 0.518868 0.860759
156 DQV 0.518868 0.930556
157 TAD 0.518868 0.858974
158 NAX 0.518519 0.848101
159 NAI 0.518519 0.881579
160 TSB 0.515464 0.795181
161 TXE 0.513761 0.881579
162 6RE 0.511628 0.779221
163 2A5 0.51087 0.866667
164 SSA 0.510417 0.776471
165 GA7 0.509434 0.88
166 4UU 0.509434 0.893333
167 48N 0.509259 0.87013
168 YLP 0.509259 0.817073
169 4TC 0.509091 0.87013
170 AP0 0.509091 0.87013
171 3AM 0.505882 0.901408
172 A2P 0.505618 0.928571
173 7D4 0.505495 0.853333
174 ATR 0.505376 0.915493
175 VMS 0.505155 0.785714
176 52H 0.505155 0.776471
177 54H 0.505155 0.785714
178 DSZ 0.50505 0.776471
179 UP5 0.504587 0.893333
180 DND 0.504587 0.931507
181 TXD 0.504587 0.881579
182 6V0 0.504587 0.87013
183 ZAS 0.5 0.810811
184 J7C 0.5 0.766234
185 A3N 0.5 0.783784
186 LAQ 0.5 0.8375
187 OMR 0.5 0.82716
188 5CA 0.5 0.776471
189 NDE 0.5 0.931507
190 8X1 0.5 0.75
191 53H 0.5 0.776471
192 N01 0.495726 0.957747
193 NMN AMP PO4 0.495652 0.918919
194 ADJ 0.495575 0.82716
195 139 0.495575 0.848101
196 7MC 0.495495 0.817073
197 L3W 0.495495 0.905405
198 YLB 0.495495 0.817073
199 S4M 0.494382 0.702381
200 NDC 0.492063 0.894737
201 A4P 0.491071 0.797619
202 4UW 0.490909 0.858974
203 P5A 0.490196 0.741573
204 ENQ 0.490196 0.942857
205 LSS 0.49 0.758621
206 NSS 0.49 0.797619
207 MAO 0.488889 0.756098
208 DSH 0.488636 0.74359
209 NAD BBN 0.48855 0.839506
210 F2R 0.486957 0.817073
211 TYM 0.486486 0.905405
212 9K8 0.485437 0.730337
213 NVA LMS 0.485149 0.770115
214 O02 0.484211 0.87013
215 5X8 0.483871 0.783784
216 IMO 0.483146 0.901408
217 T5A 0.482456 0.817073
218 YLC 0.482143 0.8375
219 UPA 0.482143 0.881579
220 NWW 0.481481 0.757143
221 NAD CJ3 0.481203 0.809524
222 V3L 0.479167 0.943662
223 CNA 0.478261 0.931507
224 6MZ 0.477778 0.902778
225 GJV 0.477778 0.769231
226 2AM 0.476744 0.888889
227 GSU 0.475728 0.776471
228 KAA 0.475728 0.75
229 A2R 0.474747 0.930556
230 FAD NBT 0.474453 0.747253
231 5AD 0.474359 0.768116
232 PPS 0.474227 0.825
233 SA8 0.473684 0.725
234 IOT 0.473684 0.807229
235 ITT 0.473118 0.888889
236 8PZ 0.471698 0.776471
237 COD 0.470085 0.788235
238 YLA 0.469565 0.817073
239 AV2 0.469388 0.864865
240 SFG 0.468085 0.77027
241 B1U 0.46729 0.752809
242 YSA 0.46729 0.776471
243 CNV FAD 0.467153 0.790698
244 DZD 0.466102 0.858974
245 AYB 0.465517 0.807229
246 SAM 0.463918 0.728395
247 A7D 0.462366 0.797297
248 80F 0.462185 0.817073
249 FAD CNX 0.460993 0.723404
250 OVE 0.460674 0.853333
251 GDP BEF 0.46 0.881579
252 6AD 0.459184 0.858974
253 BTX 0.457627 0.817073
254 MHZ 0.457447 0.694118
255 71V 0.456522 0.857143
256 A3G 0.455556 0.797297
257 COA FLC 0.455285 0.809524
258 DAL FAD PER 0.454545 0.764045
259 BT5 0.453782 0.807229
260 6C6 0.453608 0.855263
261 SAI 0.453608 0.753247
262 JSQ 0.453608 0.893333
263 SAH 0.453608 0.763158
264 HFD 0.453608 0.893333
265 CUU 0.452632 0.916667
266 GDP AF3 0.451923 0.8375
267 Y3J 0.451219 0.746479
268 M24 0.45082 0.848101
269 NAD NDT 0.450704 0.723404
270 4YB 0.45045 0.758621
271 7D7 0.45 0.763889
272 SMM 0.45 0.722892
273 K3E 0.449541 0.789474
274 M7G A2M G 0.448276 0.781609
275 PAX 0.448 0.82716
276 P33 FDA 0.447552 0.764045
277 P6G FDA 0.447552 0.790698
278 NDP DTT 0.446154 0.839506
279 NO7 0.445545 0.88
280 7C5 0.445455 0.815789
281 K3K 0.444444 0.8
282 EEM 0.444444 0.728395
283 A5D 0.443299 0.808219
284 KOY 0.442478 0.824324
285 ARU 0.442308 0.8125
286 NAJ 0.440678 0.957747
287 38V 0.44 0.8375
288 NAP 0.44 0.944444
289 NEC 0.43956 0.743243
290 YLY 0.439024 0.807229
291 FAD T2C 0.438356 0.747253
292 NA7 0.438095 0.905405
293 GDP ALF 0.438095 0.8375
294 DAT 0.4375 0.853333
295 QXP 0.436893 0.741176
296 GEK 0.436893 0.779221
297 TAP 0.436508 0.906667
298 FAD NBA 0.436242 0.723404
299 V47 0.435644 0.805556
300 S7M 0.435644 0.728395
301 D4F 0.435484 0.8375
302 WSA 0.434783 0.785714
303 6IA 0.434343 0.8125
304 3AT 0.434343 0.916667
305 J4G 0.433962 0.893333
306 GTP 5GP 0.433628 0.918919
307 NHD 0.433333 0.930556
308 EAD 0.433071 0.848101
309 NA0 0.433071 0.931507
310 0UM 0.432692 0.716049
311 AMZ 0.431818 0.863014
312 A3S 0.431579 0.808219
313 P1H 0.430769 0.82716
314 AAT 0.43 0.725
315 N0B 0.428571 0.817073
316 GDP 7MG 0.428571 0.883117
317 K2H 0.428571 0.753247
318 PGS 0.427083 0.857143
319 NWQ 0.426966 0.736111
320 2SA 0.425743 0.88
321 A6D 0.424528 0.7625
322 QXG 0.424528 0.732558
323 APC G U 0.424 0.857143
324 D5M 0.423913 0.851351
325 N5O 0.423913 0.76
326 DA 0.423913 0.851351
327 AVV 0.423077 0.87013
328 A3T 0.42268 0.819444
329 649 0.422414 0.741573
330 NIA 0.422222 0.820513
331 K2K 0.420561 0.734177
332 R2V 0.420561 0.741176
333 DTP 0.42 0.853333
334 AAM 0.419355 0.942857
335 8Q2 0.418803 0.75
336 BUA COA 0.41791 0.790698
337 O05 0.416667 0.819277
338 C2R 0.41573 0.851351
339 62X 0.415094 0.682353
340 N5A 0.414894 0.733333
341 EO7 0.414894 0.785714
342 NFD 0.414634 0.906667
343 LQJ 0.414414 0.916667
344 128 0.413793 0.752941
345 FB0 0.413534 0.761364
346 GGZ 0.413462 0.8
347 KY2 0.413462 0.728395
348 101 0.413043 0.851351
349 TM1 0.412844 0.771084
350 3AD 0.411765 0.828571
351 PLP AAD 0.41129 0.770115
352 K15 0.411215 0.698795
353 0WD 0.409836 0.87013
354 S8M 0.409524 0.75641
355 6K6 0.409524 0.902778
356 ALF 5GP 0.407767 0.8375
357 KY8 0.407407 0.746835
358 FDA 0.407407 0.788235
359 AIR 0.406977 0.873239
360 KYB 0.40566 0.728395
361 NZQ 0.404959 0.858974
362 KL2 0.404494 0.810811
363 6FA 0.404412 0.817073
364 SXZ 0.40367 0.728395
365 6NA COA 0.402878 0.772727
366 ACK 0.402174 0.859155
367 QQY 0.402174 0.813333
368 7DD 0.402062 0.929577
369 N6P 0.401869 0.887324
370 K3H 0.401786 0.746835
371 NJP 0.401639 0.918919
372 9JJ 0.4 0.860759
373 SLU 0.4 0.767442
374 KB1 0.4 0.716049
375 HMG 0.4 0.790698
376 KY5 0.4 0.74359
Similar Ligands (3D)
Ligand no: 1; Ligand: ATP MG; Similar ligands found: 4
No: Ligand Similarity coefficient
1 ADP AF3 0.9252
2 GNP 0.8808
3 GTP 0.8751
4 7DT 0.8683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SJH; Ligand: ATP; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3sjh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4CZG QH3 14.8148
2 4CZG ADP 14.8148
Pocket No.: 2; Query (leader) PDB : 3SJH; Ligand: LAR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3sjh.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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