Receptor
PDB id Resolution Class Description Source Keywords
4J0B 2.35 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF MITOCHONDRIAL HSP90 (TRAP1) WITH ADP-BEF3 DANIO RERIO CHAPERONE ATPASE ATP BINDING MITOCHONDRIA ATPASE CHAPERO
Ref.: STRUCTURAL ASYMMETRY IN THE CLOSED STATE OF MITOCHO HSP90 (TRAP1) SUPPORTS A TWO-STEP ATP HYDROLYSIS ME MOL.CELL V. 53 330 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:802;
B:801;
B:802;
A:801;
Part of Protein;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
MG B:805;
A:805;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ADP BEF B:803;
A:803;
Valid;
Valid;
none;
none;
submit data
492.201 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IVG 1.75 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MITOCHONDRIAL HSP90 (TRAP1) NTD-MIDDLE DIMER WITH AMPPNP DANIO RERIO CHAPERONE ATPASE ATP BINDING MITOCHONDRIA
Ref.: STRUCTURAL ASYMMETRY IN THE CLOSED STATE OF MITOCHO HSP90 (TRAP1) SUPPORTS A TWO-STEP ATP HYDROLYSIS ME MOL.CELL V. 53 330 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4J0B - ADP BEF n/a n/a
2 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
3 4J0B - ADP BEF n/a n/a
4 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
3 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
4 4J0B - ADP BEF n/a n/a
5 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 2O1V Kd ~ 5 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2O1U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP BEF; Similar ligands found: 403
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP BEF 1 1
2 ADP MG 1 1
3 ATP MG 0.888889 1
4 ADP PO3 0.888889 1
5 BEF ADP 0.826667 0.971429
6 AMP MG 0.8 0.985294
7 VO4 ADP 0.794872 0.944444
8 ANP MG 0.794872 0.957747
9 ALF ADP 0.794872 0.918919
10 AMP 0.760563 0.942857
11 A 0.760563 0.942857
12 A2D 0.753425 0.943662
13 GAP 0.746835 0.944444
14 ADP 0.746667 0.943662
15 APC MG 0.74359 0.971429
16 BA3 0.733333 0.943662
17 AR6 AR6 0.733333 0.971429
18 ABM 0.72973 0.916667
19 45A 0.72973 0.916667
20 ADP BMA 0.729412 0.944444
21 ATP A 0.727273 0.985507
22 ATP A A A 0.727273 0.985507
23 B4P 0.723684 0.943662
24 AP5 0.723684 0.943662
25 AT4 0.714286 0.905405
26 AN2 0.714286 0.930556
27 AP2 0.710526 0.905405
28 A12 0.710526 0.905405
29 M33 0.705128 0.930556
30 SRA 0.702703 0.891892
31 DAL AMP 0.702381 0.957747
32 ACP 0.696203 0.917808
33 HEJ 0.696203 0.943662
34 ATP 0.696203 0.943662
35 AQP 0.6875 0.943662
36 APR 0.6875 0.943662
37 5FA 0.6875 0.943662
38 APC 0.6875 0.905405
39 AR6 0.6875 0.943662
40 CA0 0.683544 0.917808
41 AU1 0.683544 0.917808
42 ADX 0.683544 0.848101
43 ACQ 0.682927 0.917808
44 AGS 0.679012 0.893333
45 AD9 0.679012 0.917808
46 50T 0.675 0.90411
47 KG4 0.675 0.917808
48 PRX 0.666667 0.891892
49 MYR AMP 0.666667 0.860759
50 TAT 0.662651 0.905405
51 ANP 0.662651 0.917808
52 T99 0.662651 0.905405
53 6YZ 0.658824 0.917808
54 RBY 0.658537 0.905405
55 ADV 0.658537 0.905405
56 ATF 0.647059 0.905405
57 AHZ 0.645833 0.860759
58 LMS 0.644737 0.825
59 5AL 0.635294 0.930556
60 8LE 0.635294 0.893333
61 V2G 0.635294 0.87013
62 HQG 0.632184 0.930556
63 SON 0.62963 0.905405
64 ALF ADP 3PG 0.626263 0.883117
65 AF3 ADP 3PG 0.626263 0.883117
66 A22 0.625 0.930556
67 MAP 0.625 0.893333
68 AMP DBH 0.621053 0.917808
69 SRP 0.62069 0.905405
70 8LH 0.62069 0.905405
71 NAD IBO 0.62 0.971429
72 NAD TDB 0.62 0.971429
73 9X8 0.615385 0.893333
74 PO4 PO4 A A A A PO4 0.615385 0.956522
75 XYA 0.614286 0.842857
76 ADN 0.614286 0.842857
77 RAB 0.614286 0.842857
78 A3R 0.611111 0.881579
79 ADQ 0.611111 0.917808
80 A1R 0.611111 0.881579
81 ARG AMP 0.608247 0.85
82 AOC 0.607595 0.84507
83 QA7 0.606742 0.893333
84 8LQ 0.606742 0.905405
85 LPA AMP 0.606061 0.860759
86 JNT 0.604396 0.917808
87 OOB 0.6 0.930556
88 25A 0.6 0.943662
89 9ZA 0.6 0.881579
90 OZV 0.6 0.943662
91 9ZD 0.6 0.881579
92 5SV 0.6 0.846154
93 8QN 0.6 0.930556
94 OAD 0.597826 0.917808
95 5AS 0.597561 0.776471
96 5N5 0.597222 0.816901
97 AMO 0.593407 0.905405
98 PAJ 0.593407 0.858974
99 4AD 0.593407 0.918919
100 WAQ 0.591398 0.881579
101 5CD 0.589041 0.828571
102 A4D 0.589041 0.816901
103 AHX 0.586957 0.87013
104 00A 0.586957 0.881579
105 DLL 0.586957 0.930556
106 3OD 0.585106 0.917808
107 1ZZ 0.585106 0.8375
108 BIS 0.585106 0.881579
109 4TA 0.584906 0.85
110 NAD 0.584906 0.957747
111 AMP NAD 0.584906 0.957747
112 3UK 0.580645 0.917808
113 25L 0.578947 0.930556
114 H1Q 0.576471 0.929577
115 AFH 0.575758 0.858974
116 LAD 0.574468 0.858974
117 PR8 0.574468 0.848101
118 B5V 0.574468 0.905405
119 A3D 0.574074 0.944444
120 9SN 0.572917 0.87013
121 NAJ PZO 0.568807 0.894737
122 ME8 0.568421 0.8375
123 NB8 0.568421 0.87013
124 PTJ 0.568421 0.87013
125 TXA 0.568421 0.905405
126 FYA 0.568421 0.90411
127 JB6 0.568421 0.881579
128 KMQ 0.56701 0.905405
129 EP4 0.565789 0.773333
130 7D5 0.564103 0.851351
131 NAJ PYZ 0.5625 0.85
132 M2T 0.558442 0.776316
133 DTA 0.558442 0.808219
134 3DH 0.556962 0.794521
135 G5A 0.556818 0.776471
136 7D3 0.554217 0.853333
137 NAE 0.553571 0.918919
138 MTA 0.551282 0.794521
139 B5M 0.55102 0.893333
140 B5Y 0.55102 0.893333
141 FA5 0.55102 0.905405
142 G3A 0.55 0.87013
143 3AM 0.55 0.901408
144 NAQ 0.548673 0.894737
145 A3P 0.547619 0.942857
146 XAH 0.545455 0.8375
147 PAP 0.545455 0.929577
148 7MD 0.544554 0.8375
149 G5P 0.544554 0.87013
150 ZID 0.54386 0.944444
151 4UV 0.54 0.893333
152 DQV 0.539216 0.930556
153 GTA 0.539216 0.860759
154 Z5A 0.53913 0.819277
155 A5A 0.538462 0.804878
156 NAX 0.538462 0.848101
157 TSB 0.537634 0.795181
158 6RE 0.536585 0.779221
159 2A5 0.534091 0.866667
160 LAQ 0.533981 0.8375
161 SSA 0.532609 0.776471
162 4UU 0.529412 0.893333
163 GA7 0.529412 0.88
164 A2P 0.529412 0.928571
165 YLP 0.528846 0.817073
166 48N 0.528846 0.87013
167 7D4 0.528736 0.853333
168 4TC 0.528302 0.87013
169 ATR 0.52809 0.915493
170 52H 0.526882 0.776471
171 VMS 0.526882 0.785714
172 54H 0.526882 0.785714
173 ZAS 0.52439 0.810811
174 TAD 0.524272 0.858974
175 6V0 0.52381 0.87013
176 J7C 0.52381 0.766234
177 TXD 0.52381 0.881579
178 NAI 0.52381 0.881579
179 UP5 0.52381 0.893333
180 DND 0.52381 0.931507
181 A3N 0.52381 0.783784
182 53H 0.521277 0.776471
183 8X1 0.521277 0.75
184 5CA 0.521277 0.776471
185 TXE 0.518868 0.881579
186 OMR 0.518868 0.82716
187 S4M 0.517647 0.702381
188 NDE 0.516667 0.931507
189 LEU LMS 0.515464 0.767442
190 L3W 0.514019 0.905405
191 AP0 0.514019 0.87013
192 7MC 0.514019 0.817073
193 YLB 0.514019 0.817073
194 139 0.513761 0.848101
195 DSH 0.511905 0.74359
196 MAO 0.511628 0.756098
197 LSS 0.510417 0.758621
198 NSS 0.510417 0.797619
199 DSZ 0.510417 0.776471
200 P5A 0.510204 0.741573
201 4UW 0.509434 0.858974
202 A4P 0.509259 0.797619
203 NDC 0.508197 0.894737
204 NWW 0.506494 0.757143
205 IMO 0.505882 0.901408
206 5X8 0.505618 0.783784
207 NVA LMS 0.505155 0.770115
208 9K8 0.50505 0.730337
209 8PZ 0.504951 0.776471
210 TYM 0.504673 0.905405
211 F2R 0.504505 0.817073
212 2AM 0.5 0.888889
213 V3L 0.5 0.943662
214 YLC 0.5 0.8375
215 UPA 0.5 0.881579
216 T5A 0.5 0.817073
217 ADJ 0.5 0.82716
218 5AD 0.5 0.768116
219 GJV 0.5 0.769231
220 6MZ 0.5 0.902778
221 CNA 0.495495 0.931507
222 GSU 0.494949 0.776471
223 KAA 0.494949 0.75
224 A2R 0.494737 0.930556
225 PPS 0.494624 0.825
226 SA8 0.494505 0.725
227 ITT 0.494382 0.888889
228 IOT 0.490909 0.807229
229 AV2 0.489362 0.864865
230 O02 0.48913 0.87013
231 SFG 0.488889 0.77027
232 N01 0.486957 0.957747
233 BTX 0.486726 0.817073
234 NMN AMP PO4 0.486726 0.918919
235 COD 0.486726 0.788235
236 YLA 0.486486 0.817073
237 B1U 0.485437 0.752809
238 YSA 0.485437 0.776471
239 SAM 0.483871 0.728395
240 A7D 0.483146 0.797297
241 BT5 0.482456 0.807229
242 OVE 0.482353 0.853333
243 AYB 0.482143 0.807229
244 NAD BBN 0.48062 0.839506
245 ENQ 0.48 0.942857
246 6AD 0.478723 0.858974
247 80F 0.478261 0.817073
248 MHZ 0.477778 0.694118
249 71V 0.477273 0.857143
250 A3G 0.476744 0.797297
251 Y3J 0.474359 0.746479
252 GTP MG 0.474227 0.905405
253 7D7 0.473684 0.763889
254 NAD CJ3 0.473282 0.809524
255 6C6 0.473118 0.855263
256 SAH 0.473118 0.763158
257 HFD 0.473118 0.893333
258 JSQ 0.473118 0.893333
259 SAI 0.473118 0.753247
260 CUU 0.472527 0.916667
261 DZD 0.469565 0.858974
262 SMM 0.46875 0.722892
263 M24 0.466102 0.848101
264 NO7 0.463918 0.88
265 EEM 0.463158 0.728395
266 A5D 0.462366 0.808219
267 7C5 0.462264 0.815789
268 K3K 0.461538 0.8
269 ARU 0.46 0.8125
270 NEC 0.45977 0.743243
271 CNV FAD 0.459259 0.790698
272 DAT 0.456522 0.853333
273 P1H 0.456 0.82716
274 FAD NBT 0.455882 0.747253
275 NA7 0.455446 0.905405
276 QXP 0.454545 0.741176
277 GEK 0.454545 0.779221
278 NAP 0.454545 0.944444
279 YLY 0.453782 0.807229
280 4YB 0.453704 0.758621
281 V47 0.453608 0.805556
282 S7M 0.453608 0.728395
283 K3E 0.45283 0.789474
284 3AT 0.452632 0.916667
285 6IA 0.452632 0.8125
286 AMZ 0.452381 0.863014
287 J4G 0.45098 0.893333
288 PAX 0.45082 0.82716
289 TAP 0.45082 0.906667
290 A3S 0.450549 0.808219
291 WSA 0.45045 0.785714
292 D4F 0.45 0.8375
293 GDP BEF 0.44898 0.881579
294 NHD 0.448276 0.930556
295 AAT 0.447917 0.725
296 EAD 0.447154 0.848101
297 NA0 0.447154 0.931507
298 NWQ 0.447059 0.736111
299 8Q2 0.446429 0.75
300 COA FLC 0.446281 0.809524
301 PGS 0.445652 0.857143
302 K2H 0.445545 0.753247
303 KOY 0.445455 0.824324
304 LQJ 0.443396 0.916667
305 2SA 0.443299 0.88
306 N5O 0.443182 0.76
307 DA 0.443182 0.851351
308 D5M 0.443182 0.851351
309 FAD CNX 0.442857 0.723404
310 NAD NDT 0.442857 0.723404
311 38V 0.442623 0.8375
312 N0B 0.442623 0.817073
313 NIA 0.44186 0.820513
314 A6D 0.441176 0.7625
315 QXG 0.441176 0.732558
316 GDP AF3 0.441176 0.8375
317 A3T 0.44086 0.819444
318 S8M 0.44 0.75641
319 AVV 0.44 0.87013
320 P6G FDA 0.439716 0.790698
321 P33 FDA 0.439716 0.764045
322 AAM 0.438202 0.942857
323 APC G U 0.438017 0.857143
324 649 0.4375 0.741573
325 DTP 0.4375 0.853333
326 NDP DTT 0.4375 0.839506
327 R2V 0.436893 0.741176
328 DAL FAD PER 0.43662 0.764045
329 0UM 0.435644 0.716049
330 C2R 0.435294 0.851351
331 EO7 0.433333 0.785714
332 N5A 0.433333 0.733333
333 3AD 0.432099 0.828571
334 62X 0.431373 0.682353
335 NAJ 0.431034 0.957747
336 FAD T2C 0.430556 0.747253
337 KY2 0.43 0.728395
338 GGZ 0.43 0.8
339 NFD 0.428571 0.906667
340 MNT BEF 0.428571 0.828947
341 GDP ALF 0.427184 0.8375
342 K15 0.427184 0.698795
343 AIR 0.426829 0.873239
344 FB0 0.426357 0.761364
345 6K6 0.425743 0.902778
346 PLP AAD 0.425 0.770115
347 ALF 5GP 0.424242 0.8375
348 KL2 0.423529 0.810811
349 K2K 0.423077 0.734177
350 NX8 0.42268 0.7125
351 KYB 0.421569 0.728395
352 ACK 0.420455 0.859155
353 QQY 0.420455 0.813333
354 FDA 0.419847 0.788235
355 7DD 0.419355 0.929577
356 O05 0.419048 0.819277
357 SXZ 0.419048 0.728395
358 FAD NBA 0.418919 0.723404
359 NZQ 0.418803 0.858974
360 CC5 0.417722 0.84058
361 N6P 0.417476 0.887324
362 6FA 0.416667 0.817073
363 K3H 0.416667 0.746835
364 101 0.41573 0.851351
365 NJP 0.415254 0.918919
366 TM1 0.415094 0.771084
367 KB1 0.415094 0.716049
368 2BA 0.413043 0.914286
369 CMP 0.413043 0.9
370 V1N 0.412844 0.916667
371 0WD 0.411765 0.87013
372 K38 0.411215 0.776316
373 M7G A2M G 0.410959 0.781609
374 12D 0.410714 0.761905
375 2VA 0.410526 0.797297
376 FAD 0.410448 0.82716
377 SFD 0.410448 0.712766
378 FAS 0.410448 0.82716
379 NPW 0.410256 0.8375
380 KY8 0.409524 0.746835
381 QQX 0.409091 0.802632
382 BUA COA 0.409091 0.790698
383 62F 0.408759 0.8375
384 DDS 0.408163 0.826667
385 RGT 0.407407 0.905405
386 AS 0.406593 0.807692
387 7RA 0.406593 0.929577
388 NWZ 0.40625 0.7
389 K2R 0.40566 0.853333
390 ANZ 0.405405 0.797468
391 APU 0.405172 0.868421
392 RP1 0.404494 0.84
393 SP1 0.404494 0.84
394 DZ4 0.40404 0.831169
395 KYE 0.40367 0.710843
396 K2W 0.40367 0.7375
397 128 0.403509 0.752941
398 ODP 0.403361 0.883117
399 8BR 0.402174 0.88
400 NVA 2AD 0.402062 0.779221
401 D3Y 0.401961 0.786667
402 KY5 0.401869 0.74359
403 SLU 0.401639 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP BEF; Similar ligands found: 21
No: Ligand Similarity coefficient
1 ADP ALF 0.9841
2 ADP VO4 0.9749
3 GNP 0.9564
4 GTP 0.9514
5 GDP 0.9391
6 GCP 0.9366
7 DGT 0.9102
8 ADP AF3 0.9031
9 CTP 0.8816
10 GNH 0.8807
11 GH3 0.8791
12 2KH 0.8765
13 MGT 0.8727
14 GSP 0.8685
15 MGO 0.8672
16 DGI 0.8665
17 DCP 0.8644
18 UTP 0.8633
19 TTP 0.8567
20 9GM 0.8561
21 MGP 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IVG; Ligand: ANP; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4ivg.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZKJ ADP 5.83756
2 2ZKJ ADP 5.83756
3 5OF9 ANP 6.60066
4 5OF9 ANP 6.60066
5 3D36 ADP 30.4348
Pocket No.: 2; Query (leader) PDB : 4IVG; Ligand: ANP; 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: 4ivg.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IVG; Ligand: ANP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ivg.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IVG; Ligand: ANP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ivg.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4IVG; Ligand: ANP; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 4ivg.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZKJ ADP 5.83756
2 2ZKJ ADP 5.83756
3 5OF9 ANP 6.60066
4 5OF9 ANP 6.60066
5 3D36 ADP 30.4348
Pocket No.: 6; Query (leader) PDB : 4IVG; Ligand: ANP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ivg.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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