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Receptor
PDB id Resolution Class Description Source Keywords
6BFN 2.26 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN IRAK1 HOMO SAPIENS INTERLEUKIN-1 (IL-1) RECEPTOR-ASSOCIATED KINASES TRANSFERAS
Ref.: CRYSTAL STRUCTURE OF HUMAN IRAK1. PROC. NATL. ACAD. SCI. V. 114 13507 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DL1 A:601;
B:601;
Valid;
Valid;
none;
none;
ic50 = 9.3 nM
379.412 C20 H21 N5 O3 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BFN 2.26 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN IRAK1 HOMO SAPIENS INTERLEUKIN-1 (IL-1) RECEPTOR-ASSOCIATED KINASES TRANSFERAS
Ref.: CRYSTAL STRUCTURE OF HUMAN IRAK1. PROC. NATL. ACAD. SCI. V. 114 13507 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 6BFN ic50 = 9.3 nM DL1 C20 H21 N5 O3 COc1cc(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 6BFN ic50 = 9.3 nM DL1 C20 H21 N5 O3 COc1cc(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 6BFN ic50 = 9.3 nM DL1 C20 H21 N5 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DL1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DL1 1 1
2 KGW 0.424528 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BFN; Ligand: DL1; Similar sites found with APoc: 349
This union binding pocket(no: 1) in the query (biounit: 6bfn.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3W8X FAD 1.46199
2 3W8X FTK 1.46199
3 1Z2P I3S 1.54321
4 1Z2P ACP 1.54321
5 3VZS CAA 1.55642
6 4R78 AMP 1.61812
7 3VOT ADP 1.75439
8 3HQ9 OXL 1.75439
9 2IF8 ADP 1.75439
10 1OX5 1PR 1.75439
11 4AVB CMP 1.8018
12 1M3U KPL 1.89394
13 1FLJ GSH 1.92308
14 3WVR AMP 2.01342
15 5I35 ANP 2.04678
16 5VZ0 ADP 2.04678
17 5IM3 DTP 2.04678
18 3ORQ ADP 2.04678
19 4MV1 ADP 2.04678
20 2VQD AP2 2.04678
21 3K5I ADP 2.04678
22 1PK8 ATP 2.1327
23 5C1P ADP 2.28758
24 5DZT AMP 2.33918
25 1NX4 AKG 2.5641
26 1I7L ATP 2.589
27 4OCJ NDG 2.63158
28 2VPQ ANP 2.63158
29 3WO0 ADP 2.63158
30 3WO0 ALA 2.63158
31 2WET FAD 2.63158
32 5O0J 8BR 2.63158
33 1KJ8 ATP 2.63158
34 1KJ8 GAR 2.63158
35 3VPD ANP 2.84698
36 6FL8 ADP 2.92398
37 6FL8 TIY 2.92398
38 3UDZ ADP 2.92398
39 4GYI ADP 2.92398
40 4OCV ANP 2.92398
41 2CFM AMP 2.92398
42 5XVR TRH 2.92398
43 3I0O ADP 2.94985
44 4GLW 0XT 2.95082
45 4LH7 1X8 3.09598
46 1H82 GZZ 3.21637
47 1ZTH ADP 3.48837
48 1ZP9 ATP 3.48837
49 4CYI ATP 3.50877
50 1M0W ANP 3.50877
51 3T1A 5MA 3.73002
52 3THR C2F 3.75427
53 5OES ADP 3.80117
54 5AE2 FAD 3.80117
55 5AE2 FYC 3.80117
56 1IA9 ANP 3.92857
57 5IH1 GDP 3.97351
58 5IH1 6BQ 3.97351
59 4Z3E GAL NGA GLA BGC GAL 4.0404
60 5EQY 5RA 4.09357
61 2PYW ADP 4.09357
62 4CCK OGA 4.09357
63 1GSA ADP 4.11392
64 6E8I PTR 4.14201
65 3X01 AMP 4.38596
66 3W0O ADP 4.38596
67 3W0O HY0 4.38596
68 4PZ6 GMP 4.38596
69 5MW8 ATP 4.97076
70 5TDF ADP 4.97076
71 4U98 ACP 4.97076
72 3PN1 IVH 5.03145
73 5ZCT ANP 5.22876
74 6CGD GNP 5.2459
75 6CGD AKN 5.2459
76 5YK1 ANP 5.26316
77 3F3E LEU 5.26316
78 2QK4 ATP 5.26316
79 4C5N ACP 5.43478
80 4C5N PXL 5.43478
81 2YW2 ATP 5.55556
82 4ZOH FAD 5.95238
83 3A4V PYR 5.99369
84 3A4V NAD 5.99369
85 5OLK DTP 6.14035
86 2R7K ACP 6.14035
87 2R7K AMZ 6.14035
88 4J56 FAD 6.14035
89 1T3Q FAD 6.14035
90 1IOW ADP 6.20915
91 1IOW PHY 6.20915
92 1AUX AGS 6.43087
93 3TTI KBI 6.43275
94 4WHZ 3NL 6.43275
95 4UX9 ANP 6.43275
96 3PTG 932 6.43275
97 2PUL ACP 6.43275
98 3E7O 35F 6.43275
99 4OAV ACP 6.72515
100 3HAV ATP 6.72515
101 2UUU PL3 6.72515
102 2UUU FAD 6.72515
103 1UA4 AMP 6.72515
104 3TDV GDP 6.86275
105 4Q5H ANP 6.89655
106 5IGI ZIT 6.97674
107 5IGI GMP 6.97674
108 2IO8 ADP 7.01754
109 5A5W GUO 7.50988
110 1U18 HSM 7.56757
111 3HRD FAD 7.77027
112 1N62 FAD 7.83133
113 1N62 MCN 7.83133
114 4IGH FMN 7.89474
115 4IGH 1EA 7.89474
116 4IGH ORO 7.89474
117 4NZN 2OU 7.89474
118 4NZN ANP 7.89474
119 1W2D ADP 7.92453
120 4YHQ G10 8.08081
121 1UUO BRF 8.18713
122 2QF7 AGS 8.18713
123 4IX4 ADP 8.47953
124 2V58 LZJ 9.06433
125 5TWJ SAM 9.06433
126 4WW7 AMP 9.57854
127 2AG5 NAD 9.7561
128 3VPB ADP 9.92908
129 3VPC ADP 9.92908
130 4XYM A12 10.2339
131 4XZ3 ACP 10.2339
132 1TQP ATP 10.2837
133 1CBK ROI 10.625
134 4CC6 L5Y 10.6918
135 3V4S ATP 10.8187
136 4AZW ATP 10.8187
137 3KAL ADP 10.8187
138 3TM0 B31 11.0266
139 3TM0 ANP 11.0266
140 5K2M ADP 11.3208
141 1T36 ADP 11.6959
142 4ZS4 ATP 11.7264
143 2Q7D ANP 12.2807
144 5Y86 HRM 12.8655
145 3GNI ATP 12.8655
146 6C0T EE4 12.8655
147 3PDT ADP 13.0909
148 5AWM ANP 13.1579
149 4IZY 1J2 13.1579
150 3ETH ATP 13.1579
151 3VHE 42Q 13.4503
152 4DFU QUE 14.2857
153 5C4L 4XR 14.3302
154 5C4L SIS 14.3302
155 4E1O PLP PVH 14.9123
156 3LQV ADE 15.6522
157 2RIF AMP 16.3121
158 5GZ9 ANP 17.377
159 5CKW ANP 18.7134
160 4XH0 ADP 19.0058
161 6A1G 9OL 19.2982
162 4O1P ANP 19.883
163 2CSN CKI 20.5387
164 4IDT T28 21.0526
165 4YZC STU 21.345
166 4KBA 1QM 21.4502
167 3GC0 AMP 21.5805
168 5OKT 9XK 21.9745
169 2BPM 529 22.0065
170 5ZTN CUR 22.2222
171 5MY8 RXZ 22.2222
172 5C03 AGS 22.2222
173 4CFU 2WC 22.4422
174 1VJY 460 22.4422
175 5QIN J2V 22.4684
176 4BCM T7Z 22.5914
177 4BCQ TJF 22.5914
178 4BCN T9N 22.6667
179 2XMY CDK 22.8188
180 6GUE FB8 22.8477
181 5LMK 6ZK 22.8956
182 1UNH IXM 23.6301
183 3O0G 3O0 23.6301
184 4WOV 3SM 23.6593
185 1OUK 084 23.9766
186 4LOO SB4 24.269
187 4AU8 Z3R 24.6622
188 3NUG NAD 24.6964
189 2WEL K88 24.7706
190 5HCY 60D 24.7734
191 4OTH DRN 24.9267
192 1RE8 BD2 25.1462
193 3IDB ANP 25.1462
194 3FHI ANP 25.1462
195 2QCS ANP 25.1462
196 4WB6 ATP 25.1462
197 4Y85 499 25.3012
198 6G33 5ID 25.3687
199 4NST ADP 25.4386
200 1CM8 ANP 25.4386
201 4WB7 ATP 25.4386
202 3H9R TAK 25.4545
203 2GU8 796 25.5193
204 6FYV 3NG 25.5193
205 5VC5 96M 25.6055
206 2VZ6 FEF 25.8786
207 5X8I SQZ 26.0116
208 5EFQ ADP 26.0234
209 4H3P ANP 26.0234
210 3GC8 B45 26.0234
211 3HZT J60 26.3158
212 4H3Q ANP 26.3158
213 4QTB 38Z 26.3158
214 5EKO N17 26.3158
215 4BTK DTQ 26.4095
216 5BVE 4VG 26.6082
217 2WU6 DKI 26.6082
218 6FYL 3NG 26.6082
219 5T8O 76Z 26.6082
220 2V7O DRN 26.7857
221 3PP0 03Q 26.9006
222 2VN9 GVD 26.9103
223 4CRL C1I 27.193
224 1OPK P16 27.193
225 4ASE AV9 27.193
226 4AUA 4AU 27.3616
227 4Y93 746 27.4854
228 4BHN BH9 27.5449
229 3TXO 07U 27.7778
230 2F2U M77 27.7778
231 5LI1 ANP 27.7778
232 5LI9 ACP 27.7778
233 3IGO ANP 27.7778
234 4E93 GUI 27.7778
235 4CLI 5P8 27.8287
236 6GIN IR2 27.907
237 3LXN MI1 27.9874
238 4DC2 ADE 28.0702
239 3ZRM ZRM 28.3626
240 4FL3 ANP 28.3626
241 3F7Z 34O 28.3626
242 4NM5 ADP 28.3626
243 1O9U ADZ 28.3626
244 2JLD AG1 28.3626
245 3LXK MI1 28.4404
246 4FF8 14S 28.483
247 3HMO STU 28.655
248 3C1X CKK 28.655
249 4L9I 8PR 28.9474
250 4PNI KQQ 28.9474
251 4ONA UW1 28.9474
252 2QLU ADE 28.9809
253 2PVF ACP 29.0419
254 1V0O INR 29.1667
255 4UXL 5P8 29.1925
256 5U6C 7YS 29.2063
257 1U5R ATP 29.2398
258 5DBX ANP 29.2683
259 3E8N ATP 29.3255
260 3E8N VRA 29.3255
261 4AG8 AXI 29.4304
262 4GJ3 0XP 29.4702
263 6GQM F8H 29.5732
264 6CMJ F6J 29.595
265 2B9F ADP 29.8246
266 4FG8 ATP 29.8413
267 2B9J ADP 30.117
268 2B9H ADP 30.117
269 2B9I ADP 30.117
270 5WNL STU 30.4094
271 3PVW QRX 30.4094
272 5UKL SIX 30.4094
273 5WO4 B7V 30.4636
274 4E1Z 0MX 30.5842
275 5N87 N66 30.6709
276 3PLS ANP 30.8725
277 4EWH T77 30.9091
278 4YMJ 4EJ 30.9211
279 4QMN DB8 30.9677
280 3RI1 3RH 30.9904
281 5EOB 5QQ 31.0345
282 5JGA 6KC 31.1111
283 4I6H 1C8 31.1688
284 6E2O S0L 31.1864
285 5TO8 7FM 31.2057
286 2F57 23D 31.2303
287 3VRY B43 31.2866
288 4K33 ACP 31.3846
289 3ALN ANP 31.4985
290 3BZ3 YAM 31.5217
291 2ZV2 609 31.5436
292 4WNK 453 31.5789
293 3EKK GS2 31.5961
294 1IR3 ANP 31.6993
295 3BU5 ATP 31.6993
296 3SXS PP2 32.0896
297 6C7Y ADP 32.1678
298 3SLS ANP 32.2368
299 4U0I 0LI 32.381
300 2X2M X2M 32.4841
301 6ES0 BW8 32.4921
302 1U59 STU 32.7526
303 4AT3 LTI 32.7759
304 3NW7 LGV 32.899
305 1ZY5 ANP 33.0033
306 5TA6 79D 33.0409
307 3FC2 IBI 33.0409
308 2WEI VGG 33.101
309 1K3A ACP 33.1104
310 6GU6 1QK 33.1126
311 5HQ0 LZ9 33.1126
312 2OO8 RAJ 33.7539
313 1PHK ATP 33.8926
314 5USZ SKE 33.91
315 5FBN 5WF 33.9483
316 4TWP AXI 34.3173
317 2A19 ANP 34.507
318 3SRV S19 34.657
319 5EH0 5NW 34.8837
320 5KO1 6UY 34.9823
321 4F4P 0SB 35.1648
322 5H2U 1N1 35.5805
323 3KMW ATP 35.6725
324 3KRL KRL 35.6725
325 2HK5 1BM 35.9259
326 2H8H H8H 35.9649
327 1Y57 MPZ 35.9649
328 5NKB 8ZT 35.9649
329 6CZ3 FLJ 35.9848
330 5UR1 YY9 36.8421
331 3GQI ACP 36.8421
332 4RFM 3P6 37.218
333 2XVD AS6 37.4269
334 4P5Z Q7M 37.7193
335 5MJA 7O3 37.7193
336 4CSV STI 37.7193
337 5JFS 6K0 37.7193
338 3UIM ANP 38.3436
339 2OFV 242 38.9892
340 1XJD STU 39.1813
341 5HES 032 39.7394
342 3G5D 1N1 41.2587
343 5CEO 50D 41.3333
344 1JPA ANP 41.3462
345 2Y6O 1N1 43.6426
346 5JKG 6LF 43.7299
347 6GWR FEW 44.7619
348 1BYG STU 45.3237
349 5LPZ ADP 47.5904
Pocket No.: 2; Query (leader) PDB : 6BFN; Ligand: DL1; Similar sites found with APoc: 54
This union binding pocket(no: 2) in the query (biounit: 6bfn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6FXR AKG 1.16959
2 4M26 AKG 1.75439
3 1OIK AKG 1.99336
4 4FFG LBS 2.04678
5 4G05 JZ3 2.04678
6 4UDK BMA 2.04678
7 3R75 BEZ 2.04678
8 4GID 0GH 2.04678
9 5FJN FAD 2.04678
10 5FJN BE2 2.04678
11 4LI4 AMP 2.20588
12 2W8Q SIN 2.33918
13 1IHU AF3 2.33918
14 1IHU ADP 2.33918
15 3S6X SIA GAL BGC 2.46154
16 5LUN OGA 2.63158
17 5WHU SIA GAL GLC 2.68456
18 2IFW ACE PHE LYS PHE PSA LEU AAR 2.91262
19 4BXF AKG 2.92398
20 6C1S EFV 2.92398
21 1IZC PYR 2.94985
22 3DU4 KAP 3.21637
23 4Y24 TD2 3.24675
24 4GN8 ASO 3.34448
25 3AVR OGA 3.50877
26 2PHN GDP 3.54331
27 5FI4 5XV 3.80117
28 2UV4 AMP 3.94737
29 1OIJ AKG 3.98671
30 4Y3O OGA 4.09357
31 2J9L ATP 4.86486
32 5OCQ CIT 4.91228
33 1H2B OCA 4.97076
34 1Z0N BCD 5.20833
35 1VJE MSE 5.42169
36 4RI6 GSH 5.5814
37 6CED EYA 5.60748
38 1YQD NAP 5.84795
39 5A7V MAN 6.4433
40 5A7V BMA 6.4433
41 4D52 GXL 7.01754
42 1TZD ADP 7.63636
43 1PVC ILE SER GLU VAL 7.97342
44 1UUO FMN 8.18713
45 1UUO ORO 8.18713
46 1T0S BML 8.47953
47 5VKT NAP 8.47953
48 5X9D 80F 8.55263
49 4CCN OGA 8.57143
50 4O08 PO6 8.77193
51 2BKK ADP 9.84848
52 3ZNN FAD 10.3746
53 3ZNN 4WL 10.3746
54 2ALG DAO 21.7391
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