Receptor
PDB id Resolution Class Description Source Keywords
2I6A 2.2 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH 5'-DEOXY-5-IODOTUBERC HOMO SAPIENS PROTEIN-LIGAND COMPLEX 5-prime -DEOXY-5-IODOTUBERCIDIN TRANSFERA
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBI COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5I5 A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.9 nM
376.15 C11 H13 I N4 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I6A 2.2 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH 5'-DEOXY-5-IODOTUBERC HOMO SAPIENS PROTEIN-LIGAND COMPLEX 5-prime -DEOXY-5-IODOTUBERCIDIN TRANSFERA
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBI COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
5 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
7 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
9 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
10 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
11 3LOO Ki = 860 nM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
12 3OTX ic50 = 29.4 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5I5; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 5I5 1 1
2 5ID 0.672414 0.861538
3 5AD 0.453125 0.913793
4 EKH 0.405797 0.833333
5 EKK 0.4 0.833333
6 FTU 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 5I5; Similar ligands found: 464
No: Ligand Similarity coefficient
1 RPP 0.9707
2 HO4 0.9694
3 7CI 0.9605
4 ADN 0.9604
5 TO1 0.9566
6 ARJ 0.9563
7 NOC 0.9563
8 5FD 0.9472
9 5CD 0.9464
10 9DI 0.9458
11 A4D 0.9458
12 3D1 0.9458
13 NOS 0.9452
14 TBN 0.9450
15 GMP 0.9448
16 MG7 0.9441
17 5N5 0.9435
18 IMH 0.9434
19 AD3 0.9419
20 1DA 0.9416
21 8OX 0.9411
22 A 0.9409
23 FMC 0.9395
24 CC5 0.9390
25 SGV 0.9371
26 F01 0.9371
27 UA2 0.9366
28 XYA 0.9360
29 BBY 0.9358
30 MDR 0.9357
31 PRH 0.9341
32 HPR 0.9329
33 MTA 0.9317
34 FMB 0.9316
35 9CE 0.9312
36 CL9 0.9310
37 6MD 0.9298
38 KF5 0.9285
39 IMG 0.9269
40 FM1 0.9267
41 FM2 0.9266
42 2FA 0.9261
43 MTP 0.9250
44 4UO 0.9246
45 GNG 0.9243
46 AVX 0.9237
47 3BH 0.9237
48 3AD 0.9232
49 PUR 0.9227
50 6CR 0.9220
51 5F1 0.9214
52 MTH 0.9212
53 CFE 0.9208
54 5UD 0.9205
55 Y3J 0.9203
56 RAB 0.9200
57 ZJB 0.9186
58 5NB 0.9185
59 NWW 0.9181
60 7L4 0.9180
61 DXK 0.9178
62 MTI 0.9174
63 2QU 0.9151
64 3DT 0.9148
65 96Z 0.9143
66 H7S 0.9131
67 F40 0.9128
68 5NN 0.9128
69 7D7 0.9126
70 TRP 0.9110
71 26A 0.9107
72 9UL 0.9106
73 AFX 0.9090
74 CTN 0.9087
75 THM 0.9082
76 CTE 0.9081
77 XIF XYP 0.9074
78 FHI 0.9067
79 RFZ 0.9062
80 MCY 0.9062
81 EXL 0.9059
82 4GU 0.9057
83 B86 0.9046
84 22L 0.9045
85 92O 0.9044
86 LVY 0.9043
87 2LT 0.9042
88 LL1 0.9039
89 8HG 0.9038
90 5E5 0.9038
91 ZYV 0.9035
92 XYP XIF 0.9034
93 XTS 0.9033
94 6PB 0.9030
95 NNR 0.9025
96 URI 0.9019
97 3GX 0.9018
98 XDL XYP 0.9016
99 XIL 0.9015
100 MZR 0.9011
101 MPU 0.9006
102 XYP XDN 0.9002
103 MCF 0.9001
104 M02 0.9000
105 5V7 0.8998
106 TIA 0.8996
107 TMC 0.8994
108 LLT 0.8993
109 6J3 0.8992
110 CDY 0.8992
111 XDN XYP 0.8992
112 SCT 0.8991
113 P4L 0.8990
114 XFE 0.8990
115 XYS XYP 0.8989
116 6DQ 0.8982
117 P2L 0.8981
118 DBM 0.8981
119 2FD 0.8974
120 KP2 0.8974
121 ZRL 0.8973
122 5P3 0.8970
123 TAL 0.8968
124 H4B 0.8968
125 5JT 0.8967
126 TGW 0.8967
127 2D2 0.8957
128 5BT 0.8955
129 KW7 0.8953
130 XYP XYP 0.8953
131 3WN 0.8949
132 3WO 0.8949
133 LWS 0.8949
134 5MD 0.8942
135 S0G 0.8942
136 MXD 0.8940
137 XYS XYS 0.8938
138 0OK 0.8936
139 H2B 0.8935
140 ZYW 0.8935
141 DCF 0.8933
142 3IL 0.8929
143 HBI 0.8929
144 3RP 0.8927
145 0DN 0.8926
146 NYJ 0.8924
147 ID8 0.8923
148 VT3 0.8916
149 1Q4 0.8915
150 78U 0.8913
151 M3W 0.8912
152 GPK 0.8910
153 DCZ 0.8910
154 Q4G 0.8909
155 EF2 0.8909
156 4Z9 0.8908
157 3D8 0.8906
158 Y70 0.8904
159 GA2 0.8903
160 9FH 0.8902
161 JF8 0.8901
162 ZIQ 0.8899
163 B5A 0.8899
164 M5H 0.8899
165 DK4 0.8894
166 TLF 0.8893
167 YE6 0.8889
168 3L1 0.8887
169 DBS 0.8887
170 X29 0.8886
171 NE1 0.8884
172 KOM 0.8884
173 25F 0.8883
174 3AK 0.8883
175 5E4 0.8882
176 GPQ 0.8881
177 DFL 0.8880
178 8HH 0.8879
179 8D6 0.8878
180 ABJ 0.8877
181 C93 0.8877
182 0GA 0.8875
183 Z15 0.8874
184 WCU 0.8874
185 2GQ 0.8873
186 NEU 0.8870
187 BIE 0.8866
188 TJM 0.8866
189 WLH 0.8864
190 1V1 0.8864
191 7AP 0.8863
192 A73 0.8862
193 3WJ 0.8862
194 1V4 0.8860
195 CMU 0.8859
196 EXR 0.8858
197 X48 0.8856
198 Z57 0.8856
199 MFR 0.8856
200 FWD 0.8855
201 ZSP 0.8854
202 C4E 0.8854
203 UX0 0.8854
204 EV2 0.8853
205 NWQ 0.8852
206 SZ5 0.8852
207 C0H 0.8851
208 3F4 0.8851
209 DTR 0.8851
210 96R 0.8851
211 1FL 0.8850
212 PE2 0.8849
213 XYP AHR 0.8849
214 4FF 0.8849
215 WVV 0.8849
216 3JC 0.8848
217 4GP 0.8846
218 20D 0.8846
219 A4V 0.8844
220 A4N 0.8840
221 RBV 0.8840
222 5P7 0.8840
223 7VF 0.8839
224 1V3 0.8838
225 XYP XYS 0.8838
226 7ZL 0.8837
227 H70 0.8836
228 RVE 0.8835
229 BIO 0.8835
230 ITW 0.8834
231 HH6 0.8833
232 54X 0.8831
233 4OG 0.8831
234 57D 0.8829
235 6J9 0.8829
236 CC6 0.8827
237 ETV 0.8827
238 4K2 0.8825
239 KWB 0.8822
240 CU8 0.8822
241 NAR 0.8821
242 EAT 0.8821
243 AJ4 0.8820
244 6EL 0.8820
245 4NR 0.8816
246 PVQ 0.8815
247 ZRK 0.8814
248 FCD 0.8813
249 DKZ 0.8813
250 OUB 0.8808
251 PVK 0.8808
252 M01 0.8808
253 4P8 0.8807
254 1KN 0.8807
255 IQW 0.8807
256 LTN 0.8806
257 NEO 0.8803
258 3DH 0.8803
259 CJZ 0.8803
260 13A 0.8801
261 TCC 0.8799
262 272 0.8798
263 THU 0.8796
264 LJ3 0.8796
265 BHS 0.8795
266 CJB 0.8793
267 3WK 0.8793
268 P9I 0.8792
269 EXX 0.8789
270 DKX 0.8786
271 OX2 0.8786
272 363 0.8785
273 5C1 0.8782
274 G14 0.8782
275 CUH 0.8780
276 MIL 0.8779
277 A4G 0.8779
278 38B 0.8779
279 8DA 0.8778
280 0J4 0.8778
281 3Y7 0.8776
282 B52 0.8775
283 QME 0.8773
284 JOB 0.8773
285 TI7 0.8773
286 4AB 0.8773
287 AHU 0.8772
288 AUV 0.8772
289 0SY 0.8771
290 AOJ 0.8769
291 2JX 0.8769
292 B2L 0.8768
293 ZEB 0.8768
294 9E3 0.8768
295 Q0K 0.8767
296 BWD 0.8766
297 89J 0.8766
298 AVA 0.8766
299 DTE 0.8764
300 MEX 0.8764
301 ZAS 0.8763
302 GZV 0.8763
303 PBQ 0.8762
304 BQ5 0.8762
305 6QT 0.8761
306 JFS 0.8761
307 Q9G 0.8760
308 L3L 0.8760
309 XZ8 0.8757
310 17C 0.8757
311 6DE 0.8756
312 L5D 0.8756
313 CP6 0.8752
314 X2M 0.8751
315 AGI 0.8750
316 DE7 0.8749
317 42R 0.8749
318 0UL 0.8749
319 64I 0.8748
320 1ZC 0.8748
321 PCQ 0.8747
322 W29 0.8746
323 25O 0.8746
324 6GP 0.8745
325 K80 0.8744
326 IWD 0.8744
327 RVD 0.8744
328 EP4 0.8739
329 7M5 0.8738
330 4L2 0.8738
331 CGW 0.8737
332 X6P 0.8735
333 7EH 0.8733
334 6J5 0.8732
335 AJD 0.8729
336 HA6 0.8729
337 3VW 0.8727
338 IQQ 0.8727
339 WOE 0.8727
340 3B4 0.8724
341 FCW 0.8724
342 CWD 0.8724
343 B4O 0.8721
344 NKI 0.8721
345 F4U 0.8721
346 KMP 0.8720
347 NIR 0.8720
348 0DF 0.8719
349 CQW 0.8718
350 CPW 0.8718
351 QQY 0.8714
352 LR2 0.8714
353 KYN 0.8713
354 GXD 0.8713
355 H75 0.8712
356 FT6 0.8711
357 NFK 0.8709
358 QQX 0.8709
359 2UD 0.8708
360 BP7 0.8707
361 XEV 0.8705
362 51Y 0.8703
363 M77 0.8703
364 EZN 0.8702
365 X0T 0.8701
366 JGB 0.8698
367 GN6 0.8698
368 2GD 0.8697
369 JR2 0.8696
370 AKD 0.8693
371 JO5 0.8693
372 43S 0.8692
373 CUT 0.8692
374 A7K 0.8691
375 53X 0.8690
376 LI4 0.8690
377 NTF 0.8689
378 ACK 0.8687
379 IFM BGC 0.8685
380 6ZW 0.8683
381 B61 0.8681
382 QZ8 0.8680
383 C2M 0.8680
384 B21 0.8679
385 W23 0.8678
386 ACE TRP 0.8672
387 7FZ 0.8671
388 3DE 0.8671
389 AWE 0.8668
390 78P 0.8668
391 GLC GAL 0.8667
392 43U 0.8666
393 HVE 0.8665
394 TR4 0.8663
395 BP3 0.8659
396 8OB 0.8657
397 GEN 0.8657
398 NIY 0.8657
399 MMS 0.8654
400 E9S 0.8653
401 PLP 0.8652
402 APS 0.8652
403 FUZ 0.8647
404 ELH 0.8646
405 26C 0.8645
406 TOP 0.8645
407 27M 0.8643
408 BGC GAL 0.8642
409 NXB 0.8642
410 54E 0.8641
411 1QV 0.8641
412 2QV 0.8640
413 1SF 0.8639
414 J47 0.8638
415 AUG 0.8638
416 RSV 0.8638
417 NWD 0.8635
418 TCL 0.8634
419 B2T 0.8632
420 HWD 0.8631
421 MOK 0.8630
422 MUR 0.8630
423 BGC OXZ 0.8625
424 IFM BMA 0.8624
425 LP8 0.8624
426 RVB 0.8624
427 0OL 0.8622
428 GFE 0.8621
429 EZB 0.8615
430 N1E 0.8614
431 0FR 0.8614
432 LU2 0.8611
433 SY4 0.8611
434 5WN 0.8610
435 BZE 0.8606
436 Z8B 0.8606
437 AC2 0.8600
438 MUK 0.8600
439 8OE 0.8596
440 4EU 0.8594
441 A4T 0.8591
442 EVO 0.8590
443 VM1 0.8587
444 XCG 0.8579
445 AZZ 0.8574
446 DAH 0.8573
447 PQS 0.8572
448 5AE 0.8567
449 NE2 0.8563
450 NPL 0.8561
451 H52 0.8559
452 145 0.8558
453 QUE 0.8550
454 1CY 0.8546
455 T1N 0.8546
456 4R1 0.8544
457 2LX 0.8540
458 NPS 0.8537
459 NEC 0.8534
460 XDH 0.8533
461 0ON 0.8525
462 5DE 0.8524
463 AMR 0.8523
464 BGC BGC 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2i6a.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2i6a.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2I6A; Ligand: 5I5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2i6a.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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