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Receptor
PDB id Resolution Class Description Source Keywords
2Z7S 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE N-TERMINAL KINASE DOMAIN OF HUMAN RSK1 BOUND TO PURVALNOL A HOMO SAPIENS PROTEIN KINASE CANCER KINASE INHIBITOR TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE N-TERMINAL KINASE DOMAIN OF HUMAN RSK1 BOUND TO THREE DIFFERENT LIGANDS: IMPLICATIONS FOR THE DESIGN OF RSK1 SPECIFIC INHIBITORS. PROTEIN SCI. V. 16 2626 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P01 A:1;
Valid;
none;
submit data
388.894 C19 H25 Cl N6 O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z7R 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE N-TERMINAL KINASE DOMAIN OF HUMAN RSK1 BOUND TO STAUROSPORINE HOMO SAPIENS PROTEIN KINASE CANCER KINASE INHIBITOR ATP-BINDING MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING PHOSPHORYLATION POLYMORPHISM SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE N-TERMINAL KINASE DOMAIN OF HUMAN RSK1 BOUND TO THREE DIFFERENT LIGANDS: IMPLICATIONS FOR THE DESIGN OF RSK1 SPECIFIC INHIBITORS. PROTEIN SCI. V. 16 2626 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
2 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
2 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
4 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
5 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
6 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
8 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
9 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
10 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
11 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
12 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
13 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
14 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
15 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
16 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
17 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1REK Ki = 200 nM B8L C32 H36 N2 O7 CC[C@H](C)....
2 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
3 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
5 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P01; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 P01 1 1
2 PVB 0.674419 0.904762
3 FC8 0.403846 0.716418
4 23D 0.403846 0.716418
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z7R; Ligand: STU; Similar sites found with APoc: 434
This union binding pocket(no: 1) in the query (biounit: 2z7r.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1NBU PH2 None
2 1UI0 URA 0.97561
3 4P25 FUC GAL NAG FUC 0.993378
4 5T96 79J 1.24611
5 1OX5 1PR 1.24611
6 3W0O ADP 1.55763
7 3W0O HY0 1.55763
8 5FCF GLY GLY GLY 1.55763
9 2GQR ADP 1.68776
10 2GQS ADP 1.68776
11 2GQS C2R 1.68776
12 4Z4P SAH 1.80723
13 1RZM E4P 1.86916
14 1LDN FBP 1.89873
15 4DDY DN6 1.90114
16 4IRX INS 2.02703
17 3P7G MAN 2.05479
18 3VOT ADP 2.18069
19 3TII ANP 2.18069
20 1EHI ADP 2.18069
21 4OCJ NDG 2.18069
22 3TY5 ADP 2.18069
23 6EAC ANP 2.18069
24 5OLK DTP 2.18069
25 2IF8 ADP 2.49221
26 4PZ6 GMP 2.49221
27 5VLQ ANP 2.49221
28 3ETH ATP 2.49221
29 5COU ATP 2.49221
30 2B56 U5P 2.49221
31 2R7K ACP 2.49221
32 2R7K AMZ 2.49221
33 5TT6 ATP 2.49221
34 2Q7D ANP 2.49221
35 6F5W KG1 2.49221
36 3SAO NKN 2.5
37 5HCF BGC 2.58303
38 5IGI ZIT 2.65781
39 5IGI GMP 2.65781
40 2ZL7 FUC GAL NGA 2.71186
41 2IO8 ADP 2.80374
42 3V4S ATP 2.80374
43 1E4E ADP 2.80374
44 1YVZ JPC 2.80374
45 3V4S ADP 2.80374
46 2Z49 AMG 2.80374
47 5EXK 5AD 2.80374
48 4XGX ADP 2.80374
49 4O4F ATP 2.82258
50 4O4F IHP 2.82258
51 4CC6 L5Y 2.83019
52 5ZCT ANP 2.94118
53 1IOW ADP 2.94118
54 1IOW PHY 2.94118
55 2O66 FLC 2.96296
56 5EW0 3C7 2.99145
57 3E3U NVC 3.04569
58 4OCV ANP 3.11526
59 5EQY 5RA 3.11526
60 3WVR AMP 3.11526
61 2V58 LZJ 3.11526
62 5K8P 6R8 3.11526
63 2QS8 MET 3.11526
64 6GN6 GLC 3.11526
65 3UN3 G16 3.11526
66 4WOE 3S5 3.11526
67 5Z21 OXM 3.11526
68 5NC1 NAG 3.37553
69 4MV1 ADP 3.4188
70 3TM0 ANP 3.42205
71 3TM0 B31 3.42205
72 3UDZ ADP 3.42679
73 2QK4 ATP 3.42679
74 6ARJ SAH 3.42679
75 5I34 GDP 3.42679
76 3VKX T3 3.44828
77 5C8W PCG 3.4965
78 3VZS NAP 3.50195
79 3TDV GDP 3.59477
80 5GZ9 ANP 3.60656
81 5GZ9 MAN 3.60656
82 1S68 AMP 3.61446
83 5MW8 ATP 3.73832
84 4R78 AMP 3.73832
85 3X01 AMP 3.73832
86 5C4L 4XR 3.73832
87 4DFU QUE 3.73832
88 4PU5 ANP 3.73832
89 3DNT ATP 3.73832
90 2G50 PYR 3.73832
91 2YW2 ATP 3.73832
92 3K5I ADP 3.73832
93 3OBT SLB 3.73832
94 5C4L SIS 3.73832
95 5WS9 OXL 3.73832
96 2XN3 ID8 3.73832
97 3K5I AIR 3.73832
98 3F3E LEU 3.73832
99 1QMG DMV 3.73832
100 2QX0 PH2 3.77358
101 1TD2 PXL 3.83275
102 1I06 TZL 3.88889
103 3VPD ANP 3.91459
104 1IA9 ANP 3.92857
105 2YRX AMP 3.99113
106 1TZD ADP 4
107 5OES ADP 4.04984
108 3KAL ADP 4.04984
109 3UG4 AHR 4.04984
110 2HGS ADP 4.04984
111 3PH4 AOS 4.14201
112 1W2D ADP 4.15094
113 1W2D 4IP 4.15094
114 4RDL FUC GAL NDG FUC 4.22078
115 4CS9 AMP 4.2328
116 2C6Q NDP 4.2735
117 2PUL ACP 4.36137
118 1VRP IOM 4.36137
119 1CKM GTP 4.36137
120 3BEO UDP 4.36137
121 6A5K SAM 4.36137
122 4M0R 644 4.36137
123 2OVD DAO 4.3956
124 3KA2 2NC 4.4335
125 3FSM 2NC 4.4335
126 4JLS 3ZE 4.60526
127 3HQP OXL 4.6729
128 4GN8 ASO 4.68227
129 5ML3 DL3 4.69799
130 3HEE R5P 4.69799
131 3PDT ADP 4.72727
132 1GSA ADP 4.74684
133 1VKF CIT 4.78723
134 4B1L FRU 4.84848
135 5JSP DQY 4.97512
136 1PK8 ATP 4.98442
137 4XZ3 ACP 4.98442
138 4XYM A12 4.98442
139 3ZS7 ATP 5
140 4C5N ACP 5.07246
141 4C5N PXL 5.07246
142 1XRO LEU 5.11945
143 1AUX AGS 5.14469
144 3BP1 GUN 5.17241
145 5C1P ADP 5.22876
146 5C1P DAL DAL 5.22876
147 5VZ0 ADP 5.29595
148 4LH7 1X8 5.29595
149 1KJ8 GAR 5.29595
150 1KJ8 ATP 5.29595
151 5DNC ASN 5.29595
152 3WXL ADP 5.29595
153 2BKK ADP 5.32544
154 6E8I PTR 5.32544
155 1UYY BGC BGC 5.34351
156 4PU6 ASP 5.34351
157 3PAK MAN 5.40541
158 4YMU ARG 5.45455
159 2ET1 GLV 5.47264
160 2PYW ADP 5.60748
161 5DZT AMP 5.60748
162 5IM3 DTP 5.60748
163 2XN2 GLA 5.60748
164 1GPM AMP 5.60748
165 3VP6 HLD 5.60748
166 3A76 SPD 5.68182
167 4GNC ASO 5.68562
168 3ZW2 NAG GAL FUC 5.74713
169 2VQD AP2 5.81897
170 2CFM AMP 5.919
171 4NZN 2OU 5.919
172 4NZN ANP 5.919
173 1NY5 ADP 5.919
174 5CGE 51F 6.13718
175 1I7L ATP 6.14887
176 5FS0 5JC 6.16114
177 4OIT BMA 6.19469
178 4U98 ACP 6.23053
179 6C1S EFV 6.23053
180 3ORQ ADP 6.23053
181 5TDF ADP 6.23053
182 2YFO GAL 6.23053
183 2YFO GLA 6.23053
184 4AGS GSH 6.23053
185 1RGE 2GP 6.25
186 5H4S RAM 6.33803
187 3QPB URA 6.38298
188 2XOC ADP 6.51341
189 4GYI ADP 6.54206
190 1Z2P I3S 6.54206
191 1Z2P ACP 6.54206
192 1T36 ADP 6.54206
193 1TQP ATP 6.73759
194 3VPB ADP 6.73759
195 3VPC ADP 6.73759
196 4ZGP ADP 6.82594
197 5YK1 ANP 6.85358
198 3WO0 ADP 6.85358
199 3WO0 ALA 6.85358
200 6BU0 IHP 6.87023
201 1CBK ROI 6.875
202 3ZJX BOG 6.92042
203 2PHN GDP 7.08661
204 4YZ5 SLT 7.16511
205 3K0T BGC 7.16511
206 2UV4 AMP 7.23684
207 4AF5 CIT 7.36842
208 3KIF GDL 7.54717
209 4UWH JXM 8.09969
210 5MRH Q9Z 8.09969
211 4GLW 0XT 8.19672
212 4O1P ANP 8.41121
213 3PN1 IVH 8.49057
214 5ECP ATP 8.52018
215 4XMF HSM 8.69565
216 4IX4 ADP 8.72274
217 2VPQ ANP 8.72274
218 2PYY GLU 8.77193
219 4ZS4 ATP 8.79479
220 2AQX ATP 8.99654
221 3WIR BGC 9.03427
222 4Y30 49L 9.03427
223 4Y30 SAH 9.03427
224 1OBD ATP 9.15033
225 1ZTH ADP 9.30233
226 1ZP9 ATP 9.30233
227 5FI4 5XV 9.34579
228 6CGD AKN 9.5082
229 6CGD GNP 9.5082
230 5IH1 6BQ 9.60265
231 5IH1 GDP 9.60265
232 1M0W ANP 9.65732
233 1U6R IOM 9.65732
234 3I0O ADP 9.96885
235 5AE9 OKO 9.96885
236 6G9I CXX 10.119
237 6DW2 HD4 10.1266
238 4CIB 7UZ 10.2804
239 3LQV ADE 10.4348
240 3I7V ATP 10.4478
241 6FMC DUE 10.7595
242 3LXI CAM 10.9034
243 3DGY 2GP 11.3402
244 5KBE IPH 11.3537
245 4OAV ACP 11.5265
246 4AZW ATP 11.5265
247 4RYV ZEA 11.6129
248 4Q5H ANP 11.8421
249 6E2B PT7 11.8421
250 6FL8 TIY 12.1495
251 6FL8 ADP 12.1495
252 3QDK QDK 12.7726
253 2O2C G6Q 12.7726
254 5I35 ANP 13.0841
255 4CYI ATP 14.0187
256 1IDA 0PO 14.1414
257 4YHQ G10 14.1414
258 2VFK AMP 14.6341
259 4FE2 ADP 14.902
260 4WW7 AMP 16.4751
261 5LXT ACP 17.4825
262 5K2M ADP 18.8679
263 5C03 AGS 23.053
264 1VJY 460 23.1023
265 4WOV 3SM 23.3438
266 1P6O HPY 24.2236
267 6ES0 BW8 24.6106
268 3VHE 42Q 25.2336
269 5CKW ANP 26.4798
270 3HAV ATP 28.0936
271 4YZC STU 28.3489
272 5LPZ ADP 28.972
273 1U5R ATP 29.9065
274 5T8O 76Z 29.9065
275 4IDT T28 30.2181
276 2GOO NDG 30.3922
277 5MY8 RXZ 30.5296
278 5KO1 6UY 30.7421
279 2H92 C5P 31.0502
280 5LPB ADP 31.0811
281 2QLU ADE 31.5287
282 3H9R TAK 31.7757
283 4H3P ANP 32.0872
284 4H3Q ANP 32.0872
285 4XH0 ADP 32.0872
286 4BTK DTQ 32.0872
287 6GIN IR2 32.2259
288 3LXN MI1 32.3899
289 3GNI ATP 32.3988
290 6FYL 3NG 32.7103
291 3LXK MI1 33.0218
292 2WU6 DKI 33.0218
293 3UIM ANP 33.3333
294 6GWR FEW 33.6508
295 2CSN CKI 33.67
296 5QIN J2V 33.8608
297 5EFQ ADP 34.2679
298 3GC0 AMP 34.5794
299 4CRL C1I 34.5794
300 4Y85 499 34.5794
301 3PTG 932 34.891
302 4NST ADP 34.891
303 5X8I SQZ 34.891
304 6G33 5ID 34.891
305 5AWM ANP 34.891
306 3TTI KBI 34.891
307 4WHZ 3NL 34.891
308 5Y86 HRM 35.514
309 5WNL STU 35.8255
310 3HMO STU 35.8255
311 4FL3 ANP 35.8255
312 3ALN ANP 35.8255
313 3E8N ATP 35.8255
314 3E8N VRA 35.8255
315 2B9J ADP 36.4486
316 2B9I ADP 36.4486
317 2H8H H8H 36.4486
318 2B9H ADP 36.4486
319 5ZTN CUR 36.4486
320 1Y57 MPZ 36.4486
321 5MJA 7O3 36.7213
322 6GU6 1QK 36.755
323 5HQ0 LZ9 36.755
324 4GJ3 0XP 36.755
325 6FYV 3NG 36.7601
326 3C1X CKK 36.7601
327 4CLI 5P8 36.7601
328 1JPA ANP 36.859
329 5N87 N66 37.0607
330 3GC8 B45 37.0717
331 5EKO N17 37.0717
332 2B9F ADP 37.3832
333 6GQM F8H 37.3832
334 4QMN DB8 37.4194
335 4IZY 1J2 37.6947
336 2XVD AS6 37.7483
337 4U0I 0LI 37.7778
338 4UX9 ANP 38.0062
339 1O9U ADZ 38.0062
340 3F7Z 34O 38.0062
341 4UXL 5P8 38.3178
342 4FF8 14S 38.3178
343 4E1Z 0MX 38.488
344 2Y6O 1N1 38.488
345 1BYG STU 38.4892
346 5EOB 5QQ 38.558
347 4BHN BH9 38.6293
348 3VRY B43 38.6293
349 3KMW ATP 38.7454
350 5USZ SKE 38.7543
351 2BPM 529 38.835
352 3PP0 03Q 38.9408
353 3E7O 35F 38.9408
354 4CFU 2WC 38.9439
355 4KBA 1QM 38.9728
356 6GUE FB8 39.0728
357 4BCQ TJF 39.2027
358 4BCM T7Z 39.2027
359 1V0O INR 39.2361
360 4BCN T9N 39.3333
361 5JGA 6KC 39.3651
362 5HES 032 39.4137
363 4YMJ 4EJ 39.4737
364 5LMK 6ZK 39.7306
365 1IR3 ANP 39.8693
366 3BU5 ATP 39.8693
367 2F57 23D 39.8754
368 3KRL KRL 39.8754
369 1OPK P16 39.8754
370 4P5Z Q7M 39.8754
371 5HCY 60D 39.8754
372 2XMY CDK 39.9329
373 2OO8 RAJ 40.0631
374 3EKK GS2 40.0651
375 3NW7 LGV 40.0651
376 4NM5 ADP 40.1869
377 3ZRM ZRM 40.1869
378 2JLD AG1 40.1869
379 5U6C 7YS 40.3175
380 5CEO 50D 40.3333
381 4AT3 LTI 40.4682
382 1CM8 ANP 40.4984
383 4ASE AV9 40.4984
384 5NKB 8ZT 40.5229
385 4Y93 746 40.81
386 5OKT 9XK 41.0828
387 1OUK 084 41.1215
388 2WEL K88 41.1215
389 4AG8 AXI 41.1392
390 5TA6 79D 41.433
391 3FC2 IBI 41.433
392 4LOO SB4 41.433
393 5BVE 4VG 41.433
394 3G5D 1N1 41.6084
395 5DBX ANP 41.7445
396 5JKG 6LF 41.8006
397 5JFS 6K0 41.8831
398 6E2O S0L 42.0339
399 6A1G 9OL 42.0561
400 2A19 ANP 42.2535
401 2PVF ACP 42.3676
402 3GQI ACP 42.3676
403 4EWH T77 43.2727
404 4K33 ACP 43.3022
405 3RI1 3RH 43.4505
406 3BZ3 YAM 43.4783
407 4QTB 38Z 43.6137
408 4E93 GUI 43.6137
409 3PLS ANP 43.6242
410 2X2M X2M 43.6306
411 3SLS ANP 43.75
412 5TO8 7FM 43.9716
413 5UR1 YY9 44.0514
414 5EH0 5NW 44.186
415 1ZY5 ANP 44.2244
416 5WO4 B7V 44.3709
417 1U59 STU 44.5993
418 3SXS PP2 44.7761
419 5H2U 1N1 44.9438
420 6C7Y ADP 45.1049
421 5VC5 96M 45.3287
422 6CZ3 FLJ 45.4545
423 4CSV STI 45.4545
424 2OFV 242 45.4874
425 2HK5 1BM 45.9259
426 5FBN 5WF 47.6015
427 1UNH IXM 47.9452
428 3O0G 3O0 47.9452
429 4TWP AXI 47.9705
430 4PNI KQQ 48.5981
431 4L9I 8PR 48.5981
432 4RFM 3P6 48.8722
433 3SRV S19 49.0975
434 4F4P 0SB 49.8168
435 1K3A ACP 50
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