Receptor
PDB id Resolution Class Description Source Keywords
6YTY 1.76 Å EC: 2.7.12.1 CLK3 A319V MUTANT BOUND WITH BENZOTHIAZOLE TG003 (CPD 2) HOMO SAPIENS INHIBITOR COMPLEX CLK3 STRUCTURAL GENOMICS STRUCTURAL GECONSORTIUM SGC TRANSFERASE
Ref.: DFG-1 RESIDUE CONTROLS INHIBITOR BINDING MODE AND A PROVIDING A BASIS FOR RATIONAL DESIGN OF KINASE INH SELECTIVITY. J.MED.CHEM. V. 63 10224 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EAE A:502;
 Valid;
 none;
 submit data
249.329 C13 H15 N O2 S CCN1c...
EDO A:501;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WU6 1.92 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF THE HUMAN CLK3 IN COMPLEX WITH DKI HOMO SAPIENS TRANSFERASE KINASE TYROSINE-PROTEIN KINASE SERINE/THREONINE-PROTEIN KINASE NUCLEOTIDE-BINDING
Ref.: SPECIFIC CLK INHIBITORS FROM A NOVEL CHEMOTYPE FOR REGULATION OF ALTERNATIVE SPLICING. CHEM.BIOL V. 18 67 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6YTY - EAE C13 H15 N O2 S CCN1c2cc(c....
2 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
3 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
4 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
5 6YU1 - KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
6 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
7 6YTW Kd = 7.78 uM EAE C13 H15 N O2 S CCN1c2cc(c....
8 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
2 6YTY - EAE C13 H15 N O2 S CCN1c2cc(c....
3 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
4 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
5 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
6 6YU1 - KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
7 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
8 6YTW Kd = 7.78 uM EAE C13 H15 N O2 S CCN1c2cc(c....
9 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
10 6I5I - H3E C21 H17 N5 O Cn1cc(cn1)....
11 2VAG ic50 = 19.7 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
12 6YTG Ki = 0.136 uM KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
13 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
14 6ZLN Ki = 0.036 uM PKB C20 H17 F3 N6 O2 CCOc1ccc2c....
15 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
16 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
17 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
18 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
19 6YTA Ki = 0.229 uM IYZ C18 H18 N4 O CC(=O)c1cc....
20 6YTE Kd = 0.075 uM EAE C13 H15 N O2 S CCN1c2cc(c....
21 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
22 7AK3 - RH8 C21 H21 F N8 CN1CCN(CC1....
23 6YTI - 7A7 C18 H14 F N5 O2 S [H]/N=C(c1....
24 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
25 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
26 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
27 6TW2 - V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
28 6YTD Ki = 0.671 uM EAE C13 H15 N O2 S CCN1c2cc(c....
29 6FYK ic50 = 3 nM EAZ C19 H24 N4 O Cc1c2cc(cc....
30 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6YTY - EAE C13 H15 N O2 S CCN1c2cc(c....
2 6I5I - H3E C21 H17 N5 O Cn1cc(cn1)....
3 2VAG ic50 = 19.7 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
4 6FYK ic50 = 3 nM EAZ C19 H24 N4 O Cc1c2cc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EAE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EAE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EAE; Similar ligands found: 281
No: Ligand Similarity coefficient
1 3N1 0.9477
2 VUP 0.9378
3 AJG 0.9358
4 Z21 0.9356
5 HNT 0.9288
6 OPA 0.9279
7 0J5 0.9269
8 OTA 0.9242
9 NDD 0.9233
10 PK3 0.9218
11 8MO 0.9199
12 Y3L 0.9197
13 COL 0.9197
14 DX2 0.9189
15 M83 0.9184
16 2MQ 0.9177
17 B56 0.9168
18 OCZ 0.9167
19 QIV 0.9147
20 N0Z 0.9141
21 7FU 0.9112
22 EES 0.9097
23 5OR 0.9090
24 RSV 0.9084
25 M3F 0.9080
26 LFN 0.9071
27 1DR 0.9058
28 YZ9 0.9048
29 7AP 0.9035
30 ONZ 0.9033
31 2J2 0.9029
32 AJ1 0.9028
33 BIO 0.9018
34 5GV 0.9011
35 L1T 0.9010
36 9CE 0.9007
37 ST2 0.9001
38 CK2 0.9001
39 5V7 0.9001
40 T1N 0.8994
41 TRU 0.8992
42 IXM 0.8992
43 ZHA 0.8975
44 ZSP 0.8955
45 MD6 0.8951
46 0FR 0.8949
47 E1K 0.8948
48 H4B 0.8945
49 KMY 0.8944
50 H2B 0.8933
51 EI1 0.8926
52 HBI 0.8924
53 MPU 0.8921
54 2J1 0.8920
55 OQC 0.8916
56 JBZ 0.8913
57 5TZ 0.8912
58 NAG 0.8912
59 PH2 0.8910
60 2PV 0.8907
61 K7H 0.8898
62 CX6 0.8896
63 HRD 0.8896
64 22T 0.8896
65 E6Q 0.8894
66 6E8 0.8888
67 20N 0.8885
68 39Z 0.8882
69 HHS 0.8878
70 JWS 0.8876
71 P7V 0.8873
72 5VU 0.8873
73 PLP 0.8873
74 K82 0.8870
75 THA 0.8865
76 S98 0.8865
77 Y0V 0.8865
78 2WU 0.8864
79 C8O 0.8863
80 1ZC 0.8861
81 92O 0.8860
82 0LA 0.8859
83 NPS 0.8857
84 68A 0.8856
85 S60 0.8856
86 PRL 0.8856
87 LZB 0.8855
88 EE8 0.8852
89 9R5 0.8852
90 M78 0.8852
91 0OK 0.8852
92 AH6 0.8849
93 JCZ 0.8848
94 8Y7 0.8838
95 EV2 0.8838
96 Z25 0.8838
97 XEV 0.8836
98 NPX 0.8834
99 CUE 0.8833
100 CG 0.8832
101 2F8 0.8831
102 ALH 0.8831
103 J38 0.8829
104 1XS 0.8829
105 9KZ 0.8827
106 P4L 0.8826
107 S7S 0.8826
108 2K8 0.8824
109 3QV 0.8822
110 LIG 0.8822
111 EZL 0.8813
112 EST 0.8811
113 BGU 0.8808
114 PMP 0.8804
115 AP6 0.8804
116 IQZ 0.8802
117 OLU 0.8799
118 DT7 0.8798
119 B61 0.8794
120 HHR 0.8787
121 JXK 0.8783
122 4ZF 0.8781
123 2PK 0.8781
124 A7H 0.8779
125 DRG 0.8778
126 FDR 0.8776
127 4AB 0.8774
128 4AU 0.8774
129 RZH 0.8773
130 CHQ 0.8773
131 6FB 0.8773
132 5ER 0.8772
133 2P3 0.8770
134 B52 0.8769
135 FYR 0.8766
136 S8G 0.8765
137 5TY 0.8763
138 ANF 0.8763
139 MAG 0.8762
140 1V4 0.8762
141 BIH 0.8762
142 5XL 0.8761
143 N4E 0.8758
144 LOG 0.8753
145 GDL 0.8752
146 6X9 0.8751
147 RHN 0.8745
148 JY2 0.8744
149 CX4 0.8743
150 CLI 0.8741
151 LUM 0.8740
152 2FX 0.8740
153 JY4 0.8738
154 BHS 0.8737
155 L1O 0.8736
156 TCR 0.8736
157 B2E 0.8730
158 SNG 0.8728
159 RKN 0.8726
160 JMG 0.8723
161 GO2 0.8723
162 1V3 0.8723
163 QNM 0.8723
164 3VQ 0.8721
165 NRA 0.8720
166 AA 0.8719
167 WSD 0.8717
168 2GQ 0.8717
169 2D2 0.8716
170 9NB 0.8714
171 NDG 0.8713
172 ST1 0.8712
173 LR8 0.8712
174 NEU 0.8711
175 TXW 0.8709
176 DX7 0.8709
177 EQU 0.8703
178 P1J 0.8702
179 A2G 0.8701
180 A9B 0.8699
181 OA4 0.8698
182 ZZA 0.8695
183 G14 0.8695
184 7PJ 0.8693
185 HRM 0.8692
186 6MW 0.8690
187 ODK 0.8689
188 KF5 0.8686
189 MFZ 0.8686
190 5TT 0.8686
191 52F 0.8682
192 GEN 0.8680
193 D9Z 0.8680
194 AXX 0.8680
195 NEO 0.8678
196 AQN 0.8678
197 3XH 0.8676
198 M9K 0.8674
199 PUE 0.8672
200 878 0.8669
201 YE7 0.8668
202 DQU 0.8662
203 WV7 0.8653
204 49P 0.8653
205 BA5 0.8650
206 KW8 0.8650
207 801 0.8650
208 KP2 0.8645
209 DNA 0.8644
210 IS2 0.8644
211 EAA 0.8642
212 549 0.8642
213 6L6 0.8642
214 J3Z 0.8640
215 E3X 0.8640
216 AH9 0.8639
217 M4N 0.8637
218 BFH 0.8636
219 7MW 0.8635
220 H5B 0.8633
221 VM1 0.8631
222 6KT 0.8631
223 K44 0.8631
224 JYT 0.8630
225 DT9 0.8626
226 LI7 0.8624
227 8D6 0.8623
228 JGB 0.8622
229 44V 0.8621
230 EUE 0.8620
231 4CN 0.8616
232 YE6 0.8613
233 KY3 0.8612
234 WS7 0.8608
235 Z17 0.8606
236 CKA 0.8602
237 9H2 0.8599
238 NQ8 0.8598
239 JA5 0.8595
240 T3P 0.8593
241 3R4 0.8593
242 F40 0.8588
243 3VS 0.8587
244 90M 0.8587
245 397 0.8587
246 II4 0.8586
247 789 0.8585
248 L07 0.8585
249 GO1 0.8585
250 6SD 0.8583
251 QX4 0.8582
252 Q9T 0.8581
253 120 0.8580
254 3E2 0.8580
255 2JK 0.8579
256 CR4 0.8576
257 AZN 0.8572
258 1EB 0.8569
259 RDT 0.8566
260 0UL 0.8564
261 J6W 0.8561
262 XI7 0.8559
263 1V1 0.8559
264 1FL 0.8554
265 3ZB 0.8553
266 4UM 0.8553
267 NK5 0.8549
268 0RY 0.8549
269 20J 0.8549
270 27B 0.8547
271 5NN 0.8544
272 4I8 0.8538
273 JAH 0.8533
274 BMZ 0.8533
275 XM5 0.8532
276 SDN 0.8531
277 LFQ 0.8531
278 V1T 0.8526
279 79X 0.8522
280 ADL 0.8517
281 A73 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WU6; Ligand: DKI; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 2wu6.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3G CJN 17.9661
2 2CSN CKI 24.5791
3 5LPZ ADP 24.6988
4 6VRF ADP 25.0836
5 6LUB EUX 25.5319
6 5VCV 1N1 26.045
7 3TXO 07U 26.9122
8 5HVJ ANP 26.9841
9 5WNL STU 27.193
10 3DAK ANP 27.2414
11 5LPB ADP 27.7027
12 2YAB AMP 28.2548
13 6LVK EVC 29.0735
14 6NSP L0P 29.6296
15 3GGF GVD 30.5648
16 3GGF GVD 30.5648
17 3GGF GVD 30.5648
18 1U5R ATP 30.7471
19 1U5R ATP 30.7471
20 3TKI S25 31.5789
21 3RWP ABQ 32.4759
22 3RWP ABQ 32.4759
23 4CLI 5P8 33.6391
24 4X7Q 3YR 33.6538
25 3SRV S19 35.0181
26 6QF4 ADP 36.3914
27 4WNP 3RJ 36.5854
28 4WNP 3RJ 36.5854
29 4QTB 38Z 38.4211
30 4NM5 ADP 38.7268
31 3E8N ATP 39.8827
32 3E8N VRA 39.8827
33 3M2W L8I 40.4682
34 4H3P ANP 40.6077
35 4H3P ANP 40.6077
36 4NST ADP 41.3105
37 4NST ADP 41.3105
38 5EFQ ADP 41.7867
39 2VN9 GVD 41.8605
40 2VN9 GVD 41.8605
41 3BU5 ATP 42.4837
42 1PHK ATP 42.953
43 2ZV2 609 44.2953
44 5JZJ AN2 44.4444
45 1Q8Y ADP 44.504
46 4CFU 2WC 48.8449
47 4BCM T7Z 49.1694
48 4BCQ TJF 49.1694
49 4BCN T9N 49.3333
50 6P5S 3NG 49.3438
51 1UNH IXM 49.6575
52 3O0G 3O0 49.6575
53 6GUE FB8 49.6689
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