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 107 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 (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 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 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
15 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
16 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
50% Homology Family (9)
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 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
6 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
7 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
8 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 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: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P01 1 1
2 PVB 0.674419 0.904762
3 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: 279
This union binding pocket(no: 1) in the query (biounit: 2z7r.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OX5 1PR 0.008509 0.40301 1.24611
2 3W0O ADP 0.0001901 0.47576 1.55763
3 3W0O HY0 0.0001901 0.42179 1.55763
4 5FCF GLY GLY GLY 0.01253 0.40897 1.55763
5 2GQR ADP 0.001594 0.40797 1.68776
6 2GQS ADP 0.001652 0.40774 1.68776
7 4Z4P SAH 0.006351 0.4128 1.80723
8 3P7G MAN 0.02614 0.40382 2.05479
9 4OCJ NDG 0.00001703 0.5326 2.18069
10 3VOT ADP 0.0002138 0.43161 2.18069
11 1EHI ADP 0.001058 0.42558 2.18069
12 3TII ANP 0.0004619 0.41286 2.18069
13 2IF8 ADP 0.00001075 0.45161 2.49221
14 3ETH ATP 0.0007227 0.43853 2.49221
15 2R7K AMZ 0.003112 0.42185 2.49221
16 5TT6 ATP 0.002207 0.41831 2.49221
17 2Q7D ANP 0.001331 0.40743 2.49221
18 4XBT 3ZQ 0.01506 0.40284 2.58065
19 5HCF BGC 0.01848 0.41124 2.58303
20 5IGI ZIT 0.0007157 0.46048 2.65781
21 5IGI GMP 0.0006705 0.46048 2.65781
22 2IO8 ADP 0.0000599 0.48795 2.80374
23 3V4S ATP 0.001711 0.42292 2.80374
24 3V4S ADP 0.007204 0.41366 2.80374
25 1E4E ADP 0.002908 0.40541 2.80374
26 4XGX ADP 0.006835 0.40425 2.80374
27 4O4F ATP 0.0005019 0.42798 2.82258
28 4O4F IHP 0.000552 0.42124 2.82258
29 4CC6 L5Y 0.01603 0.4095 2.83019
30 1IOW PHY 0.0005546 0.46148 2.94118
31 5EW0 3C7 0.02339 0.40539 2.99145
32 4OCV ANP 0.00001465 0.49925 3.11526
33 2V58 LZJ 0.0006809 0.46835 3.11526
34 3WVR AMP 0.0000935 0.45101 3.11526
35 3TM0 ANP 0.00005123 0.50375 3.42205
36 3TM0 B31 0.00005576 0.50375 3.42205
37 3UDZ ADP 0.000001714 0.53308 3.42679
38 2QK4 ATP 0.0003377 0.41086 3.42679
39 3TDV GDP 0.0000001852 0.56441 3.59477
40 5GZ9 ANP 0.000000004212 0.65993 3.60656
41 5MW8 ATP 0.000001638 0.55136 3.73832
42 4R78 AMP 0.00002586 0.54914 3.73832
43 5C4L 4XR 0.000006176 0.54196 3.73832
44 3X01 AMP 0.0001347 0.52457 3.73832
45 5C4L SIS 0.0001985 0.47655 3.73832
46 4PU5 ANP 0.000631 0.44295 3.73832
47 3DNT ATP 0.0008179 0.44008 3.73832
48 2YW2 ATP 0.001755 0.42612 3.73832
49 3K5I ADP 0.001792 0.41917 3.73832
50 3K5I AIR 0.009503 0.4048 3.73832
51 3F3E LEU 0.01551 0.40202 3.73832
52 3VPD ANP 0.0001072 0.47308 3.91459
53 1IA9 ANP 0.000003772 0.52101 3.92857
54 1TZD ADP 0.00003821 0.40324 4
55 2HGS ADP 0.0008146 0.4383 4.04984
56 3KAL ADP 0.001776 0.43796 4.04984
57 1W2D 4IP 0.000783 0.44764 4.15094
58 1W2D ADP 0.00007866 0.44157 4.15094
59 4RDL FUC GAL NDG FUC 0.006266 0.43737 4.22078
60 2PUL ACP 0.000004161 0.50348 4.36137
61 3KA2 2NC 0.00307 0.44421 4.4335
62 5ML3 DL3 0.01195 0.40607 4.69799
63 3PDT ADP 0.000002037 0.5139 4.72727
64 1GSA ADP 0.000005985 0.52776 4.74684
65 1PK8 ATP 0.00006074 0.48973 4.98442
66 4XYM A12 0.0006939 0.43117 4.98442
67 3ZS7 ATP 0.00294 0.41491 5
68 4C5N ACP 0.006602 0.41296 5.07246
69 4C5N PXL 0.007029 0.41296 5.07246
70 1XRO LEU 0.01391 0.40098 5.11945
71 1AUX AGS 0.00002946 0.48069 5.14469
72 5C1P DAL DAL 0.001995 0.42544 5.22876
73 5C1P ADP 0.0004895 0.41752 5.22876
74 5VZ0 ADP 0.00004965 0.46217 5.29595
75 1KJ8 ATP 0.007801 0.41325 5.29595
76 1KJ8 GAR 0.008253 0.41325 5.29595
77 2BKK ADP 0.00001204 0.47297 5.32544
78 2PYW ADP 0.000001231 0.54708 5.60748
79 2VQD AP2 0.00017 0.45987 5.81897
80 2CFM AMP 0.0003585 0.41575 5.919
81 1I7L ATP 0.00007526 0.48377 6.14887
82 5FS0 5JC 0.004712 0.43618 6.16114
83 4AXD ANP 0.000006981 0.5498 6.23053
84 4U98 ACP 0.0001539 0.48617 6.23053
85 4ANW O92 0.0003746 0.46609 6.23053
86 3ORQ ADP 0.0005297 0.4402 6.23053
87 5TDF ADP 0.001971 0.41697 6.23053
88 4GYI ADP 0.00001002 0.48252 6.54206
89 1T36 ADP 0.002818 0.42222 6.54206
90 3VPB ADP 0.00001084 0.52145 6.73759
91 1TQP ATP 0.00001283 0.51616 6.73759
92 3VPC ADP 0.0001748 0.46422 6.73759
93 3WO0 ALA 0.002601 0.43557 6.85358
94 3ZJX BOG 0.006111 0.43848 6.92042
95 2PHN GDP 0.006653 0.40165 7.08661
96 5MRH Q9Z 0.01141 0.41692 8.09969
97 4UWH JXM 0.00129 0.40942 8.09969
98 5W2I I3P 0.0001506 0.47106 8.17121
99 5W2I ADP 0.0001506 0.47106 8.17121
100 4O1P ANP 0.000000003408 0.63163 8.41121
101 5ECP ATP 0.01821 0.40355 8.52018
102 4XMF HSM 0.001222 0.49659 8.69565
103 4IX4 ADP 0.0000002674 0.57415 8.72274
104 2VPQ ANP 0.00005269 0.48816 8.72274
105 4ZS4 ATP 0.000003291 0.54842 8.79479
106 2AQX ATP 0.0003395 0.45221 8.99654
107 4Y2H SAH 0.01494 0.40471 9.03427
108 1ZTH ADP 0.0000003131 0.5198 9.30233
109 1ZP9 ATP 0.00000135 0.51532 9.30233
110 5FI4 5XV 0.006181 0.403 9.34579
111 5IQD GNP 0.00003659 0.51639 9.5082
112 5IQD RIO 0.00003947 0.51639 9.5082
113 1M0W ANP 0.001665 0.40274 9.65732
114 3I0O ADP 0.00001518 0.46462 9.96885
115 3LQV ADE 0.01078 0.41492 10.4348
116 5KBE IPH 0.004037 0.44474 11.3537
117 4OAV ACP 0.000000007811 0.60546 11.5265
118 4AZW ATP 0.0002854 0.45137 11.5265
119 4Q5H ANP 0.000001321 0.5726 11.8421
120 5I35 ANP 0.00000001985 0.66264 13.0841
121 4CYI ATP 0.000006334 0.5172 14.0187
122 4WW7 AMP 0.000000867 0.56028 16.4751
123 5LXT ACP 0.0006563 0.43456 17.4825
124 5K2M ADP 0.00008926 0.48065 18.8679
125 5C03 AGS 0.00000008346 0.62583 23.053
126 1VJY 460 0.0000000006593 0.71687 23.1023
127 4WOV 3SM 0.0000009533 0.60253 23.3438
128 3VHE 42Q 0.000000026 0.64272 25.2336
129 5CKW ANP 0.000001893 0.49795 26.4798
130 3HAV ATP 0.0003205 0.46092 28.0936
131 4YZC STU 0.000000000005734 0.81755 28.3489
132 5LPZ ADP 0.000000002139 0.69645 28.972
133 1U5R ATP 0.0000000002353 0.6614 29.9065
134 5T8O 76Z 0.0000001538 0.59873 29.9065
135 4IDT T28 0.0000000005857 0.6479 30.2181
136 5MY8 RXZ 0.0000006269 0.57392 30.5296
137 5KO1 6UY 0.0000002497 0.61275 30.7421
138 5LPB ADP 0.0000001579 0.53071 31.0811
139 2QLU ADE 0.0000001839 0.67547 31.5287
140 3H9R TAK 0.000001198 0.4928 31.7757
141 4H3Q ANP 0.000000001441 0.67945 32.0872
142 4H3P ANP 0.0000000001971 0.67864 32.0872
143 4XH0 ADP 0.0000003292 0.6605 32.0872
144 4BTK DTQ 0.00000003029 0.59526 32.0872
145 3LXN MI1 0.000000000009103 0.75555 32.3899
146 3GNI ATP 0.000000004476 0.64591 32.3988
147 3LXK MI1 0.000000004016 0.67252 33.0218
148 2WU6 DKI 0.000000004986 0.65686 33.0218
149 3UIM ANP 0.000000003499 0.63263 33.3333
150 4BKJ STI 0.0003344 0.45833 33.6508
151 2CSN CKI 0.0000000001362 0.73236 33.67
152 5EFQ ADP 0.0000000008803 0.65534 34.2679
153 4Y85 499 0.0000009251 0.52855 34.5794
154 4CRL C1I 0.0000001429 0.50195 34.5794
155 5X8I SQZ 0.000000000133 0.74999 34.891
156 5AWM ANP 0.00000009536 0.66003 34.891
157 4NST ADP 0.000000001103 0.65102 34.891
158 3TTI KBI 0.000000001373 0.61543 34.891
159 3PTG 932 0.0000000006635 0.59026 34.891
160 4WHZ 3NL 0.0000005354 0.42766 34.891
161 3E8N ATP 0.00000001562 0.67843 35.8255
162 4FL3 ANP 0.000000003455 0.66029 35.8255
163 3HMO STU 0.000000004507 0.61397 35.8255
164 3ALN ANP 0.00000006324 0.60008 35.8255
165 3E8N VRA 0.00000001562 0.47645 35.8255
166 5LXC 7AA 0.00000000002946 0.67684 36.4486
167 2B9I ADP 0.000000004539 0.62713 36.4486
168 2B9H ADP 0.000000008531 0.62578 36.4486
169 2B9J ADP 0.000000003279 0.62281 36.4486
170 1Y57 MPZ 0.00000003889 0.61946 36.4486
171 2H8H H8H 0.000000007669 0.61665 36.4486
172 5MJA 7O3 0.0000005164 0.53105 36.7213
173 4GJ3 0XP 0.0000000005322 0.71835 36.755
174 5HQ0 LZ9 0.0000000002398 0.71813 36.755
175 4CLI 5P8 0.0000001944 0.62728 36.7601
176 3C1X CKK 0.0000372 0.49223 36.7601
177 1JPA ANP 0.000001314 0.40531 36.859
178 5N87 N66 0.000000006312 0.68083 37.0607
179 3GC8 B45 0.000000091 0.60108 37.0717
180 5EKO N17 0.0004474 0.44921 37.0717
181 2B9F ADP 0.000000005533 0.62377 37.3832
182 4QMN DB8 0.00000003597 0.50851 37.4194
183 4IZY 1J2 0.000000022 0.61817 37.6947
184 2XVD AS6 0.0000001891 0.60324 37.7483
185 4U0I 0LI 0.000001851 0.56466 37.7778
186 4UX9 ANP 0.00000000009812 0.73464 38.0062
187 3F7Z 34O 0.0000000003361 0.66731 38.0062
188 1O9U ADZ 0.00000003315 0.4329 38.0062
189 4FF8 14S 0.00001573 0.46199 38.3178
190 4E1Z 0MX 0.00000000113 0.66596 38.488
191 2Y6O 1N1 0.000001146 0.55523 38.488
192 1BYG STU 0.00000000002337 0.68472 38.4892
193 5EOB 5QQ 0.00000001973 0.68613 38.558
194 4BHN BH9 0.0000000001525 0.7265 38.6293
195 3VRY B43 0.000004364 0.5382 38.6293
196 3KMW ATP 0.00003346 0.47218 38.7454
197 5USZ SKE 0.000000001174 0.61734 38.7543
198 2BPM 529 0.0000000001557 0.50126 38.835
199 5BYZ 4WE 0.00000005759 0.63007 38.9408
200 3PP0 03Q 0.0000002188 0.59579 38.9408
201 3E7O 35F 0.0000002977 0.49136 38.9408
202 4CFU 2WC 0.0000000000573 0.6693 38.9439
203 4KBA 1QM 0.000005139 0.48692 38.9728
204 3KRR DQX 0.000000002564 0.73837 38.9831
205 4BCQ TJF 0.000000002713 0.58494 39.2027
206 4BCM T7Z 0.00000002826 0.52942 39.2027
207 4BCN T9N 0.0000000001686 0.63856 39.3333
208 5JGA 6KC 0.000000004645 0.55263 39.3651
209 5HES 032 0.0000002254 0.58466 39.4137
210 4YMJ 4EJ 0.000000009316 0.742 39.4737
211 5LMK 6ZK 0.00000006972 0.56329 39.7306
212 3BU5 ATP 0.000000001169 0.64754 39.8693
213 5HCY 60D 0.00000007326 0.64642 39.8754
214 3KRL KRL 0.000000009808 0.6414 39.8754
215 4P5Z Q7M 0.00000007308 0.63775 39.8754
216 2F57 23D 0.000000004996 0.60196 39.8754
217 1OPK P16 0.0000001225 0.51373 39.8754
218 2OO8 RAJ 0.0007807 0.43713 40.0631
219 3NW7 LGV 0.000001328 0.59248 40.0651
220 3EKK GS2 0.000000005576 0.52905 40.0651
221 2JLD AG1 0.00000000005635 0.76609 40.1869
222 4NM5 ADP 0.00000001171 0.62407 40.1869
223 3ZRM ZRM 0.00000006735 0.57989 40.1869
224 5U6C 7YS 0.00000002565 0.624 40.3175
225 5CEO 50D 0.000001401 0.53075 40.3333
226 4AT3 LTI 0.00000008281 0.53213 40.4682
227 4ASE AV9 0.0000002352 0.59684 40.4984
228 1CM8 ANP 0.0000001479 0.56 40.4984
229 5NKB 8ZT 0.0000001266 0.46623 40.5229
230 4Y93 746 0.00000008124 0.57098 40.81
231 1OUK 084 0.000002862 0.61999 41.1215
232 2WEL K88 0.00000005607 0.49907 41.1215
233 4AG8 AXI 0.000000009541 0.51667 41.1392
234 4D2S DYK 0.0000000302 0.55759 41.1972
235 5BVE 4VG 0.0000000006342 0.76416 41.433
236 5TA6 79D 0.0000000229 0.57105 41.433
237 4LOO SB4 0.000006648 0.50311 41.433
238 3G5D 1N1 0.00000007434 0.66081 41.6084
239 5JKG 6LF 0.000000004084 0.69339 41.8006
240 5JFS 6K0 0.0000001053 0.63427 41.8831
241 4YLL 4E3 0.00000001554 0.63617 42.0561
242 2A19 ANP 0.000000001485 0.74806 42.2535
243 2PVF ACP 0.0000000002752 0.65848 42.3676
244 3GQI ACP 0.0000000006365 0.65627 42.3676
245 4EWH T77 0.000000005928 0.59112 43.2727
246 4K33 ACP 0.000000001774 0.6518 43.3022
247 3RI1 3RH 0.000000001982 0.68282 43.4505
248 3BZ3 YAM 0.00000004272 0.42543 43.4783
249 4QTB 38Z 0.000000001753 0.69068 43.6137
250 4E93 GUI 0.000000003175 0.68712 43.6137
251 3PLS ANP 0.0000000003925 0.65385 43.6242
252 2X2M X2M 0.0000000001809 0.71367 43.6306
253 3SLS ANP 0.000000009105 0.64275 43.75
254 5TO8 7FM 0.00000001515 0.67004 43.9716
255 5UR1 YY9 0.00000001347 0.67786 44.0514
256 1ZY5 ANP 0.0000005426 0.53689 44.2244
257 5HX8 66P 0.0000000001257 0.66162 44.3709
258 3IGO ANP 0.000000000763 0.68762 44.5483
259 3SXF BK5 0.0000000813 0.6299 44.5483
260 1U59 STU 0.00000000001045 0.72472 44.5993
261 3SXS PP2 0.000000108 0.58962 44.7761
262 3HZT J60 0.000000009287 0.56256 44.8598
263 5H2U 1N1 0.000003355 0.55463 44.9438
264 2ZV2 609 0.000000001237 0.75192 44.9664
265 5DA3 58V 0.00000006028 0.66974 45.283
266 5VC5 96M 0.00000001136 0.65318 45.3287
267 4CSV STI 0.000009154 0.50787 45.4545
268 2OFV 242 0.0000002867 0.60775 45.4874
269 2HK5 1BM 0.000000391 0.5675 45.9259
270 5UOX 8GY 0.0000000002683 0.70654 46.1255
271 5FBN 5WF 0.000000437 0.59781 47.6015
272 3O0G 3O0 0.0000000009748 0.63785 47.9452
273 1UNH IXM 0.000000001332 0.60827 47.9452
274 4TWP AXI 0.000000004114 0.47575 47.9705
275 4XLI 1N1 0.00000008855 0.63317 48.5075
276 4L9I 8PR 0.0000002504 0.61269 48.5981
277 4RFM 3P6 0.000004456 0.40368 48.8722
278 3SRV S19 0.0000000001145 0.67474 49.0975
279 4F4P 0SB 0.0000008579 0.61506 49.8168
280 1K3A ACP 0.00000002349 0.57213 50
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