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Receptor
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:605;
A:606;
A:603;
A:607;
A:602;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
KQQ A:601;
Valid;
none;
ic50 = 0.125 uM
548.66 C27 H32 N8 O3 S CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 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 1 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
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 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
4 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
5 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KQQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PNI; Ligand: KQQ; Similar sites found with APoc: 472
This union binding pocket(no: 1) in the query (biounit: 4pni.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3TII ANP 1.05263
2 1U1J MET 1.06952
3 1VBH PEP 1.42602
4 4WOE 3S5 1.42602
5 5WS9 OXL 1.47368
6 6GN6 GLC 1.566
7 3VSV XYS 1.60428
8 3VSV XYP 1.60428
9 1WNB BTL 1.61616
10 4P25 FUC GAL NAG FUC 1.65563
11 1OIJ AKG 1.66113
12 3K5I ADP 1.73697
13 1E4E ADP 1.74927
14 5I35 ANP 1.78117
15 3UDZ ADP 1.82556
16 1VRP IOM 1.83727
17 1EHI ADP 1.85676
18 5OLK DTP 1.86047
19 5K8P 6R8 1.88235
20 4O4F ATP 2.01613
21 4O4F IHP 2.01613
22 6FL8 ADP 2.12766
23 6FL8 TIY 2.12766
24 5ZCT ANP 2.13904
25 1KC7 PPR 2.13904
26 6B9R 2HE 2.22222
27 4OUC 5ID 2.2409
28 6G34 5ID 2.2409
29 3PPQ CHT 2.2508
30 5C1P ADP 2.28758
31 3X01 AMP 2.29008
32 3HAV ATP 2.34114
33 3ORQ ADP 2.38727
34 2QS8 MET 2.39234
35 4NZN 2OU 2.42424
36 4NZN ANP 2.42424
37 4UWH JXM 2.49554
38 1IA9 ANP 2.5
39 1GSA ADP 2.53165
40 2HGS ADP 2.53165
41 2QK4 ATP 2.65487
42 5OES ADP 2.69151
43 4FE2 ADP 2.7451
44 4LH7 1X8 2.78638
45 2VQD AP2 2.80172
46 5C4L 4XR 2.80374
47 5C4L SIS 2.80374
48 3ETH ATP 2.8169
49 4CC6 L5Y 2.83019
50 3V4S ATP 2.84238
51 1PK8 ATP 2.8436
52 5IM3 DTP 2.85205
53 2VPQ ANP 2.88248
54 1U6R IOM 2.89474
55 4OCJ NDG 2.90237
56 4OCV ANP 2.90237
57 1SO0 GAL 2.90698
58 5EY0 ILE 2.91971
59 4ZS4 ATP 2.9316
60 1OBD ATP 2.94118
61 3WO0 ADP 2.97872
62 3WO0 ALA 2.97872
63 2ET1 GLV 2.98507
64 4MOB ADP 3.01205
65 5VZ0 ADP 3.0303
66 2CFM AMP 3.20856
67 5VLQ ANP 3.20856
68 3PDT ADP 3.27273
69 2IF8 ADP 3.30579
70 1T36 ADP 3.40314
71 4XYM A12 3.47826
72 4XZ3 ACP 3.47826
73 5EQY 5RA 3.49127
74 5YK1 ANP 3.53982
75 4R78 AMP 3.55987
76 2IO8 ADP 3.74332
77 3HQ9 OXL 3.76812
78 3PN1 IVH 3.77358
79 4GYI ADP 3.77834
80 3WVR AMP 3.80313
81 3I0O ADP 3.83481
82 1AUX AGS 3.85852
83 1NY5 ADP 3.87597
84 1I7L ATP 3.8835
85 3VPD ANP 3.91459
86 3TDV GDP 3.92157
87 1H16 PYR 3.92157
88 5GZ9 ANP 3.93443
89 2YRX AMP 3.99113
90 2V58 LZJ 4.00891
91 1S68 AMP 4.01606
92 3BF1 PAU 4.01606
93 3CF6 SP1 4.19162
94 3VKX T3 4.21456
95 3VPC ADP 4.25532
96 4OAV ACP 4.27807
97 1ONI BEZ 4.34783
98 4CCK OGA 4.49679
99 4AVB CMP 4.5045
100 3A76 SPD 4.54545
101 5TT6 ATP 4.56853
102 3W0O HY0 4.58453
103 3W0O ADP 4.58453
104 3S6X SIA GAL BGC 4.61538
105 4AZW ATP 4.67091
106 1FUT 2GP 4.71698
107 5TZO 7V7 4.78723
108 5C8W PCG 4.8951
109 2G50 PYR 4.90566
110 4U98 ACP 4.99109
111 2QX0 PH2 5.03145
112 5MW8 ATP 5.16934
113 6C1S EFV 5.16934
114 1FWV SGA MAG FUC 5.22388
115 2PYW ADP 5.2381
116 5TDF ADP 5.24691
117 2BKK ADP 5.30303
118 4KAX 4IP 5.32544
119 4O1P ANP 5.34759
120 2GCG DGY 5.45455
121 2GQS ADP 5.48523
122 2GQR ADP 5.48523
123 4DFU QUE 5.52585
124 3AKK ADP 5.52585
125 2DTJ THR 5.61798
126 3AB4 THR 5.61798
127 1CBK ROI 5.625
128 4ZJS 4P0 5.65217
129 2Z9I GLY ALA THR VAL 5.8642
130 3ZJX BOG 5.88235
131 5DZT AMP 5.88235
132 2XQ0 BES 5.88235
133 1M0W ANP 5.90631
134 4JNJ BTN 6.08696
135 5COU ATP 6.17647
136 2PUL ACP 6.29723
137 4LRJ ANP 6.50888
138 3VOT ADP 6.58824
139 6ACS CIT 6.58915
140 5K2M ADP 6.59341
141 3SHR CMP 6.68896
142 3HQP OXL 7.01403
143 2YW2 ATP 7.31132
144 4GLW 0XT 7.54098
145 4XMF HSM 7.6087
146 4IX4 ADP 7.71429
147 3A8H TAY 7.72947
148 2FB3 MET 7.94118
149 5CGE 51F 7.94224
150 1CEB AMH 7.95455
151 5HP8 PYR 8.06452
152 3BP1 GUN 8.27586
153 1OFS SUC 8.33333
154 3TM0 B31 8.36502
155 3TM0 ANP 8.36502
156 4KU7 PCG 8.49673
157 4WW7 AMP 8.55615
158 4CS9 AMP 8.99471
159 6MJ7 ARG 9.09091
160 1B4P GPS 9.21659
161 3DGY 2GP 9.27835
162 1ZTH ADP 9.30233
163 1ZP9 ATP 9.30233
164 3RE4 TO1 9.30233
165 1ULE GLA GAL NAG 9.33333
166 1RGE 2GP 9.375
167 6FXR AKG 9.62567
168 4CYI ATP 10.1604
169 6CGD GNP 10.1639
170 6CGD AKN 10.1639
171 4Z4P SAH 10.241
172 5CKW ANP 10.643
173 2XZ9 PYR 10.8025
174 2D6M LBT 11.3208
175 4CCN OGA 11.4286
176 2PZI AXX 11.4537
177 5MY8 RXZ 11.7647
178 1TZD ADP 12
179 1TQP ATP 12.1212
180 4I94 ANP 12.2995
181 3Q60 ATP 12.3989
182 3VPB ADP 12.5
183 2Q37 3AL 12.7072
184 3KIF GDL 13.2075
185 2AQX ATP 13.4948
186 3VHE 42Q 14.2061
187 4Q5H ANP 14.4737
188 3GQI ACP 14.7239
189 4JR7 GNP 14.9733
190 4XH0 ADP 15.1365
191 4IJP 1EH 15.6425
192 5JKG 6LF 15.7556
193 4F9C 0SX 15.7895
194 1NBU PH2 15.9664
195 4EWH T77 16
196 2DT9 THR 16.1677
197 4FL3 ANP 16.2205
198 5KO1 6UY 16.2544
199 1W2D ADP 16.6038
200 1W2D 4IP 16.6038
201 5UR1 YY9 16.7558
202 1VJY 460 16.8317
203 4K33 ACP 16.934
204 6GIN IR2 16.9435
205 4H3P ANP 17.1123
206 4H3Q ANP 17.1123
207 4QTB 38Z 17.2906
208 5Y86 HRM 17.2906
209 5BVE 4VG 17.2906
210 3H9R TAK 17.4312
211 4AUA 4AU 17.5896
212 3LXN MI1 17.6101
213 3KRL KRL 17.6471
214 5DMZ ADP 17.8253
215 2PVF ACP 17.9641
216 6GZD LCI 18.0036
217 4Y93 746 18.1614
218 1OPK P16 18.1818
219 4GJ3 0XP 18.543
220 4E1Z 0MX 18.9003
221 4IZY 1J2 18.9702
222 5CEO 50D 19
223 4G17 0VN 19.0909
224 3RI1 3RH 19.1693
225 6AC9 ANP 19.4595
226 5C03 AGS 19.883
227 3VRY B43 20.0441
228 5YF9 NIO 20.059
229 2QLU ADE 20.3822
230 2PVN P63 20.4545
231 4WOV 3SM 20.5047
232 3GC8 B45 20.5405
233 2H8H H8H 20.5607
234 4Y0X ADP 20.8
235 2CSN CKI 20.8754
236 4YZC STU 20.9877
237 3TTI KBI 21.0339
238 4U0I 0LI 21.2698
239 5ZTN CUR 22.1445
240 3IGO ANP 22.2222
241 6GQM F8H 22.2561
242 4KBA 1QM 22.3565
243 5W4W 9WG 22.3565
244 1Q8Y ADP 22.5201
245 1Q8Y ADE 22.5201
246 4M69 ANP 22.6148
247 5OMY 9YE 22.7621
248 4E93 GUI 23.0769
249 4BHN BH9 23.3533
250 6FYL 3NG 23.416
251 5OKT 9XK 23.5669
252 2WU6 DKI 23.622
253 5HES 032 23.7785
254 4P5Z Q7M 24.0997
255 5U6C 7YS 24.127
256 5EKO N17 24.2588
257 1Y57 MPZ 24.3363
258 4YMJ 4EJ 24.3421
259 2JLD AG1 24.5238
260 3C1X CKK 24.6649
261 3GNI ATP 24.9357
262 4WHZ 3NL 25.1948
263 2RIO ADP 25.576
264 3ORK AGS 25.7235
265 3PP0 03Q 25.7396
266 1OUK 084 25.9563
267 4ASE AV9 26.0623
268 3PE2 E1B 26.1128
269 3GC0 AMP 26.1398
270 4A4X JUP 26.1649
271 6E2O S0L 26.4407
272 5WNL STU 26.6082
273 3E7O 35F 26.6667
274 4IDT T28 26.6854
275 4BTK DTQ 26.7062
276 3PTG 932 26.7218
277 4LOO SB4 26.8698
278 5X8I SQZ 26.8786
279 4XV1 904 27.0548
280 2B9H ADP 27.1955
281 2B9I ADP 27.1955
282 2B9F ADP 27.1955
283 2B9J ADP 27.1955
284 3SXS PP2 27.2388
285 5UIU 8CG 27.2446
286 6FYV 3NG 27.2997
287 4UXL 5P8 27.3292
288 3M2W L8I 27.4247
289 5NKB 8ZT 27.451
290 3KMW ATP 27.6753
291 3ZRM ZRM 27.7628
292 5HCY 60D 27.7946
293 3HZT J60 27.8373
294 4NM5 ADP 27.8515
295 5USZ SKE 28.0277
296 1CM8 ANP 28.0654
297 4RFM 3P6 28.1955
298 4ONA UW1 28.3058
299 5LPZ ADP 28.3133
300 5T8O 76Z 28.3668
301 4CQE CQE 28.4173
302 3UIM ANP 28.8344
303 3F7Z 34O 28.8571
304 1O9U ADZ 28.8571
305 6BFN DL1 28.9474
306 4AG8 AXI 29.1139
307 4NFN 2KC 29.1262
308 5EOB 5QQ 29.1536
309 6A1G 9OL 29.4444
310 6ES0 BW8 29.653
311 3LXK MI1 29.6636
312 1JPA ANP 29.8077
313 6F3G CJN 29.8305
314 5FBN 5WF 29.8893
315 5AWM ANP 29.9492
316 3BZ3 YAM 30.0725
317 5M06 ADP 30.0725
318 2XVD AS6 30.1325
319 5QIN J2V 30.3797
320 3E8N ATP 30.4985
321 3E8N VRA 30.4985
322 5VCV 1N1 30.5466
323 5WO4 B7V 30.7947
324 5MJA 7O3 30.8197
325 4OH4 ANP 30.9309
326 4NST ADP 31.0541
327 2Y6O 1N1 31.2715
328 5EFQ ADP 31.4121
329 6GWR FEW 31.4286
330 5HVJ ANP 31.4286
331 4U44 3D9 31.6265
332 5LPB ADP 31.7568
333 5DBX ANP 32.3171
334 1U5R ATP 32.4713
335 6C7Y ADP 32.5175
336 6G33 5ID 33.0383
337 1U59 STU 33.101
338 4KS7 X4Z 33.2192
339 5JGA 6KC 33.3333
340 3C0G 3AM 33.6182
341 2HK5 1BM 33.7037
342 5JFS 6K0 33.7662
343 3NW7 LGV 33.8762
344 6CMJ F6J 33.9564
345 4TWP AXI 34.3173
346 4Y85 499 34.3373
347 4CLI 5P8 34.5566
348 4X7Q 3YR 34.6154
349 5TA6 79D 34.6369
350 5UPK ANP 34.6821
351 4EUU BX7 34.7962
352 2A19 ANP 34.8592
353 3DLS ADP 34.9254
354 4Y8D 49J 35
355 5DRB 5FJ 35.3952
356 1V0O INR 35.4167
357 2X2M X2M 35.9873
358 4Y3O OGA 36.3636
359 3HMO STU 36.5497
360 2ZV2 609 36.5772
361 4AT3 LTI 36.7893
362 3FC2 IBI 37.0149
363 3SRV S19 37.1841
364 4CRL C1I 37.1921
365 2V7O DRN 37.2024
366 3FHR P4O 37.5
367 2WEI VGG 37.6307
368 4F4P 0SB 37.7289
369 3DAK ANP 37.931
370 5Y80 IRE 38.0192
371 4G31 0WH 38.1271
372 2WEL K88 38.2263
373 2YAB AMP 38.2271
374 5VC5 96M 38.4083
375 3G5D 1N1 38.4615
376 5IH9 6BF 38.5075
377 2OFV 242 38.6282
378 6CQF F97 38.7205
379 4UAL 3FV 38.9021
380 3PLS ANP 38.9262
381 5H2U 1N1 38.9513
382 4FF8 14S 39.0093
383 3V8S 0HD 39.0244
384 2F57 23D 39.1167
385 5DH3 5BS 39.3651
386 4BFM ANP 39.521
387 6CZ3 FLJ 39.7727
388 2VZ6 FEF 39.9361
389 5N87 N66 39.9361
390 4CSV STI 40
391 2WQN ADP 40
392 2F2U M77 40.0498
393 1BYG STU 40.2878
394 2BPM 529 40.4531
395 3ALN ANP 40.6728
396 3EKK GS2 40.7166
397 1K3A ACP 40.8027
398 3BU5 ATP 40.8497
399 1ZY5 ANP 40.9241
400 5XVG 8FX 40.9556
401 4USF 6UI 41.1184
402 5TO8 7FM 41.1348
403 1IR3 ANP 41.1765
404 3GGF GVD 41.196
405 5AX9 4KT 41.2338
406 4CFU 2WC 41.2541
407 6GUE FB8 41.3907
408 1UNH IXM 41.4384
409 3O0G 3O0 41.4384
410 2VN9 GVD 41.5282
411 4BCM T7Z 41.5282
412 4BCQ TJF 41.5282
413 4UX9 ANP 41.6667
414 4BCN T9N 41.6667
415 5DEY 59T 41.7508
416 4I6H 1C8 41.8831
417 4AU8 Z3R 41.8919
418 2XMY CDK 41.9463
419 3CY2 MB9 42.0382
420 5LMK 6ZK 42.0875
421 4YZN 4K5 42.1603
422 4N70 2HX 42.378
423 1PHK ATP 42.953
424 3SLS ANP 43.0921
425 5HQ0 LZ9 43.3775
426 6GU6 1QK 43.3775
427 3KN5 ANP 43.3846
428 4DC2 ADE 43.4343
429 5L8L ADP 43.5088
430 5G1X ADP 43.5088
431 4QMN DB8 43.5484
432 4WNP 3RJ 43.554
433 2R5T ANP 43.6997
434 5JZJ AN2 43.771
435 5ODT ADP 43.8163
436 5LXM ADP 43.8163
437 2XK9 XK9 44.0994
438 4WB7 ATP 44.1975
439 2J7T 274 44.3709
440 6C0T EE4 44.3804
441 4C2V YJA 45.2632
442 5EW9 5VC 45.3875
443 4WB6 ATP 45.4286
444 3E5A VX6 45.5224
445 3IDB ANP 45.7143
446 2QCS ANP 45.7143
447 1RE8 BD2 45.7143
448 3FHI ANP 46
449 4C2W ANP 46.2366
450 3AQV TAK 46.3768
451 3TXO 07U 46.7422
452 3TKI S25 46.7492
453 2HY0 306 46.8944
454 2YAK OSV 47.0175
455 5EH0 5NW 47.2868
456 4FG8 ATP 47.3016
457 5EYK 5U5 47.4638
458 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 47.6608
459 2JDR L20 47.6608
460 2GU8 796 47.7745
461 5UKL SIX 47.9501
462 4NW6 2NS 48.2972
463 5LVP ATP 48.5531
464 5LI1 ANP 48.5876
465 2Z7R STU 48.5981
466 6BXI ANP 48.6486
467 4OTH DRN 48.6804
468 5A6N U7E 48.7633
469 3MVH WFE 48.8304
470 3RWP ABQ 48.8746
471 5LI9 ACP 49.1429
472 1XJD STU 49.8551
Pocket No.: 2; Query (leader) PDB : 4PNI; Ligand: KQQ; 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: 4pni.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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