Receptor
PDB id Resolution Class Description Source Keywords
6M88 1.9 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH MYRICETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE MYRICFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYC A:501;
Valid;
none;
ic50 = 1.1 uM
318.235 C15 H10 O8 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6M88 1.9 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH MYRICETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE MYRICFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
10 4O4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 4O4E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 4O4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MYC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MYC 1 1
2 QUE 0.649123 1
3 KMP 0.642857 0.967742
4 IRH 0.569231 0.882353
5 MRI 0.55 0.967742
6 CC6 0.507937 0.967742
7 J8G 0.405797 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: MYC; Similar ligands found: 339
No: Ligand Similarity coefficient
1 DH2 0.9770
2 DQH 0.9702
3 MYU 0.9685
4 LU2 0.9684
5 FSE 0.9660
6 7LU 0.9646
7 HWB 0.9578
8 KXN 0.9569
9 6B5 0.9564
10 O9Q 0.9532
11 6JP 0.9516
12 J8D 0.9515
13 AGI 0.9493
14 O9Z 0.9465
15 6BK 0.9447
16 O9T 0.9441
17 NAR 0.9432
18 3WL 0.9415
19 Q12 0.9402
20 FL8 0.9375
21 57D 0.9362
22 6JM 0.9353
23 BUX 0.9351
24 CWE 0.9322
25 SAK 0.9316
26 OUA 0.9314
27 3JC 0.9280
28 6FX 0.9252
29 97K 0.9231
30 HUL 0.9229
31 DFV 0.9218
32 1V8 0.9215
33 H32 0.9201
34 OUG 0.9198
35 AX1 0.9195
36 3TI 0.9194
37 BRY 0.9188
38 AV6 0.9171
39 DDC 0.9164
40 AJ4 0.9162
41 BER 0.9160
42 36K 0.9156
43 NU3 0.9155
44 BHF 0.9154
45 SGW 0.9146
46 MT6 0.9136
47 Q19 0.9134
48 NQE 0.9128
49 E9L 0.9126
50 4AJ 0.9125
51 79X 0.9115
52 NAB 0.9113
53 6JO 0.9111
54 BJ4 0.9107
55 E3U 0.9106
56 IMK 0.9104
57 40N 0.9101
58 3XL 0.9101
59 VT3 0.9091
60 20D 0.9087
61 RGK 0.9084
62 CDJ 0.9082
63 3F4 0.9078
64 DFL 0.9074
65 NKI 0.9063
66 TH1 0.9061
67 M3W 0.9060
68 T5J 0.9055
69 SZ5 0.9054
70 OSY 0.9054
71 H2W 0.9038
72 HBO BGC 0.9025
73 1V1 0.9024
74 OT4 0.9023
75 AJ6 0.9023
76 5WW 0.9020
77 338 0.9017
78 4YF 0.9017
79 25F 0.9016
80 69W 0.9012
81 LI7 0.9010
82 W8L 0.9006
83 B4L 0.9004
84 BGC BGC 0.9003
85 DTQ 0.9002
86 0H5 0.8998
87 ZZ1 GLA 0.8991
88 X2L 0.8990
89 A73 0.8989
90 WLH 0.8983
91 XYP XIM 0.8982
92 XZ1 0.8974
93 X8E 0.8973
94 4L2 0.8972
95 6XC 0.8972
96 A63 0.8970
97 NGV 0.8966
98 QS4 0.8958
99 08C 0.8957
100 Q11 0.8957
101 7G2 0.8953
102 P34 0.8951
103 8E3 0.8951
104 1EL 0.8946
105 ESM 0.8945
106 QUG 0.8938
107 1UZ 0.8934
108 7FZ 0.8931
109 34L 0.8931
110 3WN 0.8928
111 3WO 0.8928
112 1Q4 0.8923
113 7VF 0.8922
114 27F 0.8922
115 BZC 0.8918
116 DX8 0.8917
117 5Z5 0.8916
118 5NN 0.8916
119 BL6 0.8915
120 NKH 0.8915
121 T21 0.8912
122 K8W 0.8910
123 2QU 0.8907
124 SU9 0.8905
125 F40 0.8898
126 18E 0.8897
127 CZ0 0.8897
128 DEH 0.8894
129 GAL BGC 0.8893
130 B2L 0.8885
131 6QT 0.8884
132 M16 0.8882
133 Q7U 0.8880
134 IDZ 0.8880
135 1V0 0.8872
136 3GX 0.8868
137 1R5 0.8864
138 FX5 0.8863
139 CUE 0.8856
140 0SX 0.8853
141 INR 0.8851
142 SDN 0.8847
143 DX7 0.8845
144 1TJ 0.8844
145 1V4 0.8844
146 MHB 0.8844
147 8E6 0.8843
148 X2M 0.8842
149 1AV 0.8841
150 4L6 0.8839
151 IIH 0.8836
152 6F3 0.8836
153 NQK 0.8836
154 3QI 0.8836
155 SLX 0.8835
156 MTB 0.8834
157 I0D 0.8828
158 7FC 0.8827
159 8EC 0.8826
160 5EZ 0.8826
161 GEN 0.8825
162 LIG 0.8820
163 2RB 0.8819
164 1UR 0.8818
165 DN8 0.8816
166 9CE 0.8815
167 U14 0.8815
168 1UT 0.8814
169 1K0 0.8813
170 4RV 0.8810
171 5KN 0.8810
172 WST 0.8809
173 91F 0.8808
174 NOM 0.8805
175 BK2 0.8805
176 OSJ 0.8805
177 3WK 0.8805
178 A64 0.8802
179 0HV 0.8799
180 0MB 0.8797
181 47X 0.8796
182 WG8 0.8796
183 1V3 0.8793
184 BIT 0.8792
185 GA2 0.8791
186 6X1 0.8790
187 8M5 0.8788
188 ECZ 0.8787
189 E6Q 0.8785
190 196 0.8784
191 15Q 0.8784
192 D64 0.8781
193 2QV 0.8780
194 6DE 0.8780
195 797 0.8779
196 NRA 0.8778
197 YEX 0.8776
198 3DE 0.8775
199 X8I 0.8775
200 7L4 0.8775
201 4YE 0.8774
202 22T 0.8773
203 O53 0.8772
204 UAY 0.8771
205 L3L 0.8770
206 KS5 0.8770
207 1YL 0.8770
208 7DE 0.8768
209 P4L 0.8767
210 NYJ 0.8767
211 21E 0.8765
212 LVY 0.8758
213 F36 0.8755
214 2FA 0.8753
215 FNT 0.8750
216 DMB 0.8750
217 36I 0.8748
218 IY5 0.8744
219 G2V 0.8743
220 3G5 0.8742
221 B2X 0.8741
222 OA4 0.8739
223 GS1 GS1 0.8736
224 5E1 0.8736
225 38E 0.8733
226 2V4 0.8729
227 XYS AZI XYS 0.8729
228 UUL 0.8728
229 MHD GAL 0.8728
230 DX2 0.8727
231 1HP 0.8725
232 XYP XYP 0.8721
233 BL4 0.8720
234 NIF 0.8716
235 801 0.8712
236 3Q1 0.8712
237 IXM 0.8709
238 5P7 0.8707
239 BU7 0.8704
240 M23 0.8702
241 5DE 0.8701
242 6DQ 0.8700
243 2BE 0.8700
244 123 0.8699
245 K2C 0.8698
246 H50 0.8689
247 2ZI 0.8685
248 AIQ 0.8674
249 5XM 0.8673
250 PCQ 0.8672
251 VXP 0.8670
252 2PW 0.8669
253 ZJB 0.8668
254 FL9 0.8668
255 334 0.8667
256 TVC 0.8666
257 NVS 0.8666
258 7A9 0.8664
259 AUE 0.8663
260 AO 0.8660
261 GKW 0.8660
262 FZB 0.8660
263 TNC 0.8660
264 AUG 0.8658
265 TQ1 0.8658
266 499 0.8657
267 U12 0.8655
268 PIQ 0.8655
269 XYS XYS 0.8653
270 802 0.8651
271 GQZ 0.8651
272 AJ8 0.8650
273 609 0.8650
274 RHN 0.8648
275 0O7 0.8647
276 1FJ 0.8646
277 3RP 0.8641
278 KVQ 0.8639
279 R9T 0.8639
280 64I 0.8638
281 06R 0.8636
282 NPZ 0.8636
283 E98 0.8635
284 IQZ 0.8635
285 361 0.8634
286 272 0.8632
287 J2W 0.8632
288 BGC GAL 0.8631
289 907 0.8630
290 C4E 0.8630
291 4BE 0.8630
292 68C 0.8628
293 5E2 0.8628
294 MR4 0.8626
295 4HG 0.8624
296 GNG 0.8624
297 LZ7 0.8621
298 136 0.8621
299 6EN 0.8620
300 HCC 0.8620
301 E92 0.8616
302 CK8 0.8614
303 AP6 0.8614
304 8SK 0.8613
305 3AK 0.8610
306 4R0 0.8609
307 KVW 0.8606
308 FHI 0.8605
309 ZRL 0.8603
310 UN9 0.8595
311 61Y 0.8592
312 5ZM 0.8590
313 1FL 0.8589
314 29F 0.8587
315 113 0.8584
316 39Z 0.8583
317 Q20 0.8580
318 9JT 0.8578
319 4VB 0.8577
320 B7H 0.8575
321 5DN 0.8569
322 OSD 0.8569
323 IW6 0.8564
324 FXE 0.8564
325 LZJ 0.8563
326 9N2 0.8561
327 3D1 0.8561
328 01I 0.8558
329 D59 0.8558
330 CUH 0.8553
331 0DF 0.8548
332 DSQ 0.8547
333 F13 0.8545
334 GT2 0.8543
335 CTI 0.8536
336 DXK 0.8535
337 KVN 0.8533
338 EI1 0.8526
339 245 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6M88; Ligand: MYC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6m88.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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