Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:803;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:802;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ANP A:801;
Valid;
none;
submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
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 301 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 221 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 1130 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
Ligand no: 1; Ligand: ANP; Similar ligands found: 397
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 AP5 0.802632 0.945205
4 B4P 0.802632 0.945205
5 ADP 0.802632 0.972222
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 ATP 0.772152 0.972222
9 HEJ 0.772152 0.972222
10 AN2 0.769231 0.986111
11 AT4 0.769231 0.933333
12 5FA 0.7625 0.972222
13 AQP 0.7625 0.972222
14 M33 0.759494 0.932432
15 MAP 0.752941 0.972973
16 ACP 0.75 0.945946
17 AR6 0.740741 0.945205
18 APR 0.740741 0.945205
19 ACQ 0.73494 0.945946
20 SAP 0.731707 0.921053
21 AD9 0.731707 0.945946
22 AGS 0.731707 0.921053
23 KG4 0.728395 0.92
24 AMP 0.723684 0.944444
25 A 0.723684 0.944444
26 ATF 0.717647 0.933333
27 ADX 0.716049 0.851852
28 CA0 0.716049 0.92
29 6YZ 0.709302 0.945946
30 50T 0.707317 0.932432
31 PRX 0.698795 0.87013
32 45A 0.696203 0.893333
33 ABM 0.696203 0.893333
34 HQG 0.681818 0.958904
35 AP2 0.679012 0.933333
36 A12 0.679012 0.933333
37 APC 0.678571 0.933333
38 T99 0.674419 0.933333
39 TAT 0.674419 0.933333
40 A22 0.674157 0.958904
41 SRA 0.670886 0.894737
42 SRP 0.670455 0.883117
43 8LE 0.666667 0.871795
44 5AL 0.666667 0.906667
45 ADP MG 0.662651 0.917808
46 A1R 0.659341 0.884615
47 ADQ 0.659341 0.92
48 A3R 0.659341 0.884615
49 8LH 0.651685 0.883117
50 BIS 0.648936 0.909091
51 3OD 0.648936 0.92
52 5SV 0.648352 0.82716
53 9X8 0.645161 0.896104
54 OAD 0.645161 0.92
55 25L 0.642105 0.958904
56 AMO 0.641304 0.907895
57 8LQ 0.637363 0.883117
58 G5P 0.636364 0.897436
59 00A 0.634409 0.860759
60 DLL 0.634409 0.906667
61 AHX 0.634409 0.897436
62 APC MG 0.632184 0.893333
63 ATP MG 0.632184 0.917808
64 ADV 0.632184 0.907895
65 ADP PO3 0.632184 0.917808
66 RBY 0.632184 0.907895
67 NB8 0.631579 0.897436
68 25A 0.630435 0.945205
69 8QN 0.630435 0.906667
70 OZV 0.630435 0.945205
71 OOB 0.630435 0.906667
72 G3A 0.626263 0.897436
73 PAJ 0.623656 0.8625
74 4AD 0.623656 0.896104
75 LAD 0.621053 0.839506
76 1ZZ 0.614583 0.819277
77 TXA 0.614583 0.907895
78 ME8 0.614583 0.819277
79 GTA 0.613861 0.864198
80 9ZA 0.612903 0.909091
81 9ZD 0.612903 0.909091
82 3UK 0.610526 0.894737
83 SON 0.604651 0.907895
84 ADP ALF 0.604396 0.848101
85 ALF ADP 0.604396 0.848101
86 PR8 0.604167 0.829268
87 B5V 0.604167 0.883117
88 WAQ 0.604167 0.860759
89 4UV 0.6 0.871795
90 GAP 0.6 0.87013
91 PTJ 0.597938 0.873418
92 FYA 0.597938 0.881579
93 ADP VO4 0.597826 0.906667
94 VO4 ADP 0.597826 0.906667
95 LMS 0.597561 0.829268
96 UP5 0.596154 0.896104
97 FA5 0.59596 0.883117
98 YAP 0.59596 0.871795
99 PAP 0.595506 0.958333
100 A4P 0.59434 0.823529
101 XAH 0.59 0.841463
102 4UU 0.588235 0.871795
103 AFH 0.588235 0.8625
104 9SN 0.585859 0.85
105 2A5 0.58427 0.894737
106 T5A 0.583333 0.821429
107 DQV 0.582524 0.932432
108 NAI 0.580952 0.884615
109 B5Y 0.58 0.871795
110 B5M 0.58 0.871795
111 ITT 0.579545 0.917808
112 ATR 0.577778 0.944444
113 OMR 0.575472 0.831325
114 5AS 0.574713 0.781609
115 48N 0.571429 0.873418
116 YLP 0.571429 0.8
117 AP0 0.570093 0.873418
118 4TC 0.570093 0.873418
119 7D3 0.569767 0.881579
120 ADJ 0.568807 0.831325
121 9GM 0.568421 0.922078
122 GNP 0.568421 0.922078
123 DAL AMP 0.568421 0.881579
124 NAX 0.566038 0.851852
125 4UW 0.566038 0.839506
126 TXD 0.566038 0.884615
127 NXX 0.566038 0.907895
128 DND 0.566038 0.907895
129 6V0 0.566038 0.873418
130 RAB 0.565789 0.821918
131 ADN 0.565789 0.821918
132 XYA 0.565789 0.821918
133 AOC 0.564706 0.8
134 7D4 0.561798 0.881579
135 ADP BMA 0.561224 0.894737
136 TYM 0.560748 0.883117
137 TXE 0.560748 0.884615
138 GA7 0.557692 0.883117
139 YLB 0.555556 0.8
140 YLC 0.555556 0.819277
141 139 0.554545 0.851852
142 5N5 0.551282 0.797297
143 JB6 0.55 0.860759
144 LAQ 0.54717 0.819277
145 F2R 0.544643 0.843373
146 MYR AMP 0.544554 0.797619
147 A4D 0.544304 0.797297
148 5CD 0.544304 0.783784
149 80F 0.54386 0.821429
150 7MD 0.542857 0.864198
151 6AD 0.542553 0.886076
152 A2R 0.541667 0.958904
153 UPA 0.541284 0.884615
154 YLA 0.540541 0.8
155 A A 0.54 0.918919
156 COD 0.539823 0.793103
157 BTX 0.539823 0.821429
158 JSQ 0.537634 0.921053
159 G5A 0.537634 0.781609
160 HFD 0.537634 0.921053
161 AYB 0.535714 0.790698
162 CNA 0.535714 0.907895
163 3DH 0.535714 0.753247
164 BT5 0.535088 0.811765
165 ATP A 0.533981 0.905405
166 ATP A A A 0.533981 0.905405
167 IOT 0.531532 0.811765
168 MTA 0.53012 0.753247
169 3AM 0.529412 0.90411
170 A3P 0.52809 0.944444
171 NAD 0.526316 0.906667
172 PPS 0.526316 0.851852
173 NO7 0.525773 0.907895
174 EP4 0.52439 0.734177
175 AMP DBH 0.52381 0.87013
176 7D5 0.52381 0.855263
177 J7C 0.522727 0.75
178 H1Q 0.521739 0.88
179 A5A 0.520833 0.809524
180 EAD 0.520661 0.851852
181 TSB 0.520408 0.821429
182 AHZ 0.518519 0.797619
183 M2T 0.518072 0.716049
184 DTA 0.518072 0.766234
185 6RE 0.517241 0.740741
186 A3D 0.517241 0.894737
187 YLY 0.516949 0.790698
188 SSA 0.515464 0.802326
189 NA7 0.514852 0.933333
190 ARG AMP 0.514019 0.809524
191 AR6 AR6 0.514019 0.893333
192 7MC 0.513514 0.843373
193 A2P 0.511111 0.930556
194 52H 0.510204 0.781609
195 VMS 0.510204 0.790698
196 54H 0.510204 0.790698
197 TYR AMP 0.509434 0.848101
198 TAD 0.509259 0.8625
199 NAQ 0.508333 0.85
200 A3N 0.505618 0.766234
201 AV2 0.505155 0.893333
202 53H 0.50505 0.781609
203 5CA 0.50505 0.802326
204 8X1 0.50505 0.755556
205 ARU 0.504951 0.839506
206 ZID 0.504132 0.894737
207 P1H 0.504 0.831325
208 AVV 0.5 0.873418
209 3AT 0.5 0.945205
210 NAE 0.5 0.871795
211 6MZ 0.5 0.905405
212 P5A 0.495146 0.747253
213 LSS 0.49505 0.764045
214 NSS 0.49505 0.802326
215 DSZ 0.49505 0.802326
216 N0B 0.491803 0.8
217 AF3 ADP 3PG 0.491071 0.817073
218 NVA LMS 0.490196 0.755556
219 DAT 0.489362 0.881579
220 IMO 0.488889 0.90411
221 ZAS 0.488636 0.792208
222 FDA 0.488372 0.813953
223 NAJ PZO 0.487395 0.85
224 4TA 0.487179 0.788235
225 LPA AMP 0.486486 0.797619
226 LEU LMS 0.485437 0.755556
227 DTP 0.484536 0.881579
228 V3L 0.484536 0.945205
229 GJV 0.483516 0.731707
230 S4M 0.483516 0.651685
231 DZD 0.483051 0.8625
232 2AM 0.482759 0.917808
233 5AD 0.481013 0.726027
234 GSU 0.480769 0.781609
235 KAA 0.480769 0.755556
236 NDE 0.480315 0.907895
237 M24 0.479339 0.851852
238 MAO 0.478261 0.761905
239 NEC 0.477778 0.727273
240 DSH 0.477778 0.707317
241 FAS 0.477273 0.831325
242 FAD 0.477273 0.831325
243 RGT 0.476636 0.933333
244 9K8 0.47619 0.698925
245 G A A A 0.474576 0.85
246 0WD 0.474576 0.897436
247 FNK 0.474074 0.786517
248 5X8 0.473684 0.74359
249 6FA 0.473282 0.821429
250 NDC 0.472868 0.85
251 FB0 0.472868 0.786517
252 YSA 0.472222 0.781609
253 7DD 0.468085 0.958333
254 OVE 0.466667 0.881579
255 MHZ 0.463158 0.701149
256 8PZ 0.462963 0.802326
257 AMP NAD 0.462185 0.881579
258 A G 0.462185 0.860759
259 N5O 0.461538 0.74359
260 A3G 0.461538 0.779221
261 NAJ PYZ 0.459677 0.809524
262 6C6 0.459184 0.858974
263 LQJ 0.458716 0.893333
264 B1U 0.458716 0.758242
265 SFG 0.458333 0.730769
266 U A G G 0.458333 0.860759
267 7D7 0.45679 0.723684
268 128 0.45614 0.8
269 SFD 0.455224 0.736842
270 6IA 0.454545 0.817073
271 DDS 0.454545 0.855263
272 GDP 0.454545 0.896104
273 ODP 0.453782 0.886076
274 NJP 0.453782 0.921053
275 7DT 0.453608 0.958333
276 J4G 0.45283 0.896104
277 A7D 0.452632 0.75641
278 Z5A 0.452381 0.802326
279 WSA 0.452174 0.790698
280 N5A 0.451613 0.717949
281 U A 0.45082 0.884615
282 7C5 0.45045 0.797468
283 FAY 0.449275 0.841463
284 NDP 0.449153 0.897436
285 SA8 0.44898 0.690476
286 A5D 0.44898 0.766234
287 71V 0.446809 0.884615
288 GGZ 0.446602 0.804878
289 RFL 0.446043 0.802326
290 2SA 0.445545 0.907895
291 SAI 0.444444 0.716049
292 SAH 0.444444 0.725
293 GP3 0.444444 0.897436
294 A A A 0.443396 0.881579
295 PO4 PO4 A A A A PO4 0.443396 0.878378
296 4YB 0.442478 0.764045
297 S7M 0.441176 0.674419
298 GTP 0.441176 0.896104
299 SMM 0.441176 0.670455
300 Y3J 0.440476 0.706667
301 SAM 0.44 0.674419
302 649 0.439655 0.747253
303 12D 0.438596 0.809524
304 A3S 0.4375 0.789474
305 NPW 0.436975 0.864198
306 GCP 0.436893 0.873418
307 EEM 0.435644 0.674419
308 GNH 0.435644 0.909091
309 AAT 0.435644 0.690476
310 ETB 0.435484 0.813953
311 DCA 0.435484 0.804598
312 KOY 0.434783 0.782051
313 N6P 0.433962 0.890411
314 TXP 0.433333 0.897436
315 NZQ 0.433333 0.886076
316 PGS 0.43299 0.860759
317 APU 0.432203 0.871795
318 PUA 0.432 0.8625
319 62F 0.431655 0.841463
320 F2N 0.431507 0.795455
321 DA 0.430108 0.855263
322 D5M 0.430108 0.855263
323 J7V 0.429688 0.813953
324 A3T 0.428571 0.8
325 6K6 0.428571 0.905405
326 NIA 0.428571 0.848101
327 0T1 0.428571 0.804598
328 COA 0.428571 0.804598
329 P5F 0.427586 0.804598
330 AAM 0.425532 0.944444
331 0UM 0.424528 0.682353
332 8Q2 0.423729 0.775281
333 G1R 0.423077 0.884615
334 C2R 0.422222 0.88
335 AMZ 0.422222 0.891892
336 A U 0.420168 0.848101
337 IDP 0.42 0.894737
338 GSP 0.419048 0.851852
339 CAO 0.418605 0.777778
340 1DG 0.418605 0.897436
341 AMX 0.418605 0.813953
342 COS 0.418605 0.786517
343 30N 0.418605 0.736842
344 DG1 0.418605 0.897436
345 TM1 0.418182 0.797619
346 9BG 0.418033 0.873418
347 A6D 0.416667 0.746988
348 K15 0.416667 0.666667
349 V1N 0.415929 0.893333
350 CMX 0.415385 0.804598
351 SCO 0.415385 0.804598
352 GEK 0.415094 0.719512
353 NHD 0.414634 0.881579
354 XNP 0.414634 0.851852
355 AIR 0.413793 0.876712
356 9JJ 0.413793 0.841463
357 COK 0.413534 0.786517
358 G2R 0.412844 0.8625
359 ACO 0.412214 0.777778
360 FCX 0.412214 0.777778
361 FAM 0.412214 0.786517
362 NAP 0.410853 0.92
363 FA9 0.409396 0.843373
364 SXZ 0.409091 0.694118
365 HAX 0.409091 0.806818
366 TAP 0.407692 0.884615
367 62X 0.407407 0.651685
368 2MC 0.407407 0.752688
369 GKE 0.40708 0.8625
370 GDD 0.40708 0.8625
371 GDC 0.40708 0.8625
372 FYN 0.406015 0.804598
373 3KK 0.406015 0.786517
374 NVA 2AD 0.405941 0.740741
375 NA0 0.40458 0.907895
376 101 0.404255 0.855263
377 5GP 0.40404 0.883117
378 G 0.40404 0.883117
379 HDV 0.403846 0.87013
380 MGP 0.403846 0.8625
381 SOP 0.402985 0.786517
382 OXK 0.402985 0.786517
383 MCD 0.402985 0.786517
384 CA6 0.402985 0.714286
385 YZS 0.402985 0.714286
386 KGP 0.402985 0.714286
387 3AD 0.402299 0.783784
388 S8M 0.401869 0.78481
389 YE1 0.40146 0.795455
390 1VU 0.4 0.777778
391 6G0 0.4 0.8625
392 GMV 0.4 0.873418
393 CMC 0.4 0.786517
394 2VA 0.4 0.779221
395 NMX 0.4 0.782609
396 CO6 0.4 0.786517
397 7RP 0.4 0.902778
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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