Receptor
PDB id Resolution Class Description Source Keywords
1E2M 2.2 Å EC: 2.7.1.21 HPT + HMTT HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) TRANSFERASE NULL
Ref.: THE EFFECT OF SUBSTRATE BINDING ON THE CONFORMATION AND STRUCTURAL STABILITY OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASE PROTEIN SCI. V. 10 63 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPT A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
184.192 C8 H12 N2 O3 CC1=C...
SO4 A:400;
B:400;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E2K 1.7 Å EC: 2.7.1.21 KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGI Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASI NTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN 1ORGANISM_TAXID: 10299 TRANSFERASE THYMIDINE KINASE ANTIVIRAL DRUG ENZYME-PRODRUTHERAPY SUGAR RING PUCKER
Ref.: KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYP THYMIDINE KINASE INTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE BIOCHEMISTRY V. 39 9597 2000
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
19 1P6X - THM C10 H14 N2 O5 CC1=CN(C(=....
20 1P72 - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HPT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HPT 1 1
2 CCV 0.468085 0.927273
Similar Ligands (3D)
Ligand no: 1; Ligand: HPT; Similar ligands found: 497
No: Ligand Similarity coefficient
1 9KH 0.9573
2 AS3 0.9557
3 OMD 0.9411
4 H7Y 0.9408
5 EV0 0.9401
6 CIY 0.9363
7 AX3 0.9358
8 N7I 0.9355
9 L21 0.9342
10 6HP 0.9323
11 ZZ2 0.9316
12 KG1 0.9298
13 XQI 0.9291
14 AC2 0.9284
15 B2J 0.9281
16 57O 0.9278
17 LYL 0.9266
18 6Q3 0.9263
19 AEH 0.9252
20 IJZ 0.9252
21 K3Q 0.9244
22 263 0.9240
23 C9E 0.9239
24 EOL 0.9234
25 TSS 0.9226
26 PRZ 0.9213
27 9F8 0.9213
28 HQ9 0.9202
29 SRO 0.9194
30 AIN 0.9191
31 B4O 0.9185
32 LDP 0.9185
33 O2Y 0.9185
34 NBV 0.9185
35 GAL 0.9181
36 GLC 0.9177
37 MIG 0.9176
38 KP6 0.9173
39 ASC 0.9166
40 BMA 0.9161
41 BGC 0.9159
42 E35 0.9155
43 2LP 0.9149
44 FOT 0.9147
45 HHT 0.9141
46 G6P 0.9140
47 IPT 0.9135
48 QBM 0.9134
49 M6P 0.9126
50 BK9 0.9123
51 LGC 0.9122
52 BY5 0.9117
53 2CL 0.9117
54 0LH 0.9111
55 IOP 0.9111
56 3C4 0.9107
57 FER 0.9105
58 EVA 0.9101
59 P84 0.9097
60 YTX 0.9096
61 GJK 0.9088
62 ZIP 0.9081
63 KTW 0.9077
64 4MX 0.9076
65 O2A 0.9075
66 TSR 0.9075
67 F52 0.9069
68 PVQ 0.9064
69 5WU 0.9057
70 F06 0.9056
71 JND 0.9055
72 DHY 0.9054
73 NBG 0.9053
74 IBM 0.9050
75 3RI 0.9048
76 FWD 0.9047
77 TL6 0.9047
78 P7Y 0.9046
79 KBG 0.9045
80 P80 0.9044
81 EMZ 0.9041
82 0W1 0.9040
83 ARP 0.9039
84 GCS 0.9039
85 AM1 0.9037
86 MAN 0.9037
87 GCU 0.9035
88 DI6 0.9035
89 FRU 0.9034
90 M6D 0.9033
91 BG6 0.9031
92 S3C 0.9031
93 OUB 0.9028
94 STT 0.9028
95 PVK 0.9028
96 9GP 0.9026
97 VXX 0.9024
98 IAC 0.9023
99 R9S 0.9023
100 RGG 0.9022
101 42J 0.9021
102 8GK 0.9020
103 YO5 0.9020
104 CWD 0.9019
105 4ME 0.9015
106 6DP 0.9013
107 NLA 0.9012
108 QUS 0.9011
109 NPA 0.9006
110 977 0.9004
111 8WT 0.8999
112 NCV 0.8998
113 M3Q 0.8998
114 F5C 0.8997
115 DEE 0.8997
116 JP2 0.8997
117 3MG 0.8997
118 CGW 0.8996
119 EGR 0.8995
120 2SX 0.8995
121 CR1 0.8994
122 5OF 0.8991
123 67Y 0.8989
124 2HC 0.8989
125 HJ8 0.8987
126 55D 0.8987
127 9BF 0.8986
128 SBK 0.8985
129 EXL 0.8985
130 A1Y 0.8984
131 505 0.8983
132 V55 0.8983
133 JR2 0.8982
134 BDI 0.8979
135 BWD 0.8979
136 512 0.8978
137 KIA 0.8978
138 NVU 0.8978
139 PLP 0.8977
140 BDP 0.8973
141 M1Z 0.8960
142 LSQ 0.8960
143 URC 0.8958
144 CPW 0.8957
145 ALN 0.8957
146 DHC 0.8954
147 8NX 0.8953
148 4XY 0.8952
149 F34 0.8951
150 IPD 0.8948
151 JYT 0.8946
152 293 0.8946
153 FP1 0.8946
154 TAG 0.8945
155 OHP 0.8944
156 ESI 0.8944
157 MPP 0.8943
158 ALE 0.8942
159 15L 0.8942
160 DFB 0.8941
161 IFM 0.8938
162 NQH 0.8938
163 CMU 0.8938
164 BZE 0.8936
165 VNL 0.8935
166 TRP 0.8934
167 PXP 0.8933
168 MD6 0.8930
169 6J9 0.8929
170 AY4 0.8929
171 NFM 0.8929
172 C2U 0.8927
173 BPY 0.8926
174 3LJ 0.8925
175 CLU 0.8924
176 PRY 0.8923
177 5OO 0.8922
178 GCB 0.8922
179 QUB 0.8920
180 DBH 0.8919
181 7MX 0.8918
182 AMQ 0.8917
183 W8G 0.8917
184 CXH 0.8910
185 7I2 0.8907
186 NDM 0.8907
187 PFB 0.8906
188 4R1 0.8904
189 JZ4 0.8904
190 3R6 0.8904
191 GO8 0.8901
192 14W 0.8900
193 F0J 0.8900
194 MMS 0.8899
195 KED 0.8898
196 CFA 0.8898
197 327 0.8898
198 QMS 0.8897
199 C9M 0.8896
200 8S0 0.8896
201 0F9 0.8896
202 LIP 0.8895
203 IWD 0.8895
204 XEN 0.8895
205 JFJ 0.8891
206 BSX 0.8891
207 AHR 0.8891
208 DHK 0.8888
209 TB8 0.8886
210 UFO 0.8884
211 G3F 0.8882
212 PMP 0.8881
213 TLM 0.8881
214 61M 0.8880
215 2LT 0.8875
216 JTH 0.8873
217 PH2 0.8873
218 GT0 0.8873
219 QIF 0.8871
220 TFU 0.8871
221 TNX 0.8870
222 XFE 0.8869
223 3IL 0.8868
224 VOH 0.8867
225 8XQ 0.8866
226 OSB 0.8866
227 2K8 0.8865
228 TWO 0.8864
229 4OG 0.8862
230 8TX 0.8860
231 KIB 0.8860
232 4M4 0.8860
233 EUG 0.8860
234 15A 0.8860
235 FF2 0.8857
236 CKU 0.8856
237 SNY 0.8855
238 2MN 0.8854
239 2JK 0.8854
240 4AV 0.8853
241 8U3 0.8851
242 2CZ 0.8850
243 92P 0.8849
244 LTN 0.8847
245 OA3 0.8847
246 ONR 0.8847
247 D6G 0.8846
248 S3B 0.8845
249 SHG 0.8845
250 YOF 0.8842
251 MBG 0.8839
252 PLR 0.8838
253 2A7 0.8838
254 DAH 0.8837
255 GC3 0.8837
256 LNR 0.8836
257 261 0.8834
258 5WN 0.8833
259 2KU 0.8832
260 JXK 0.8832
261 MNP 0.8829
262 1QP 0.8828
263 4XV 0.8827
264 IOS 0.8827
265 GF4 0.8825
266 TU0 0.8824
267 NPL 0.8824
268 SG2 0.8822
269 UAN 0.8821
270 NGT 0.8819
271 G1P 0.8819
272 DNC 0.8818
273 NAG 0.8818
274 TRF 0.8818
275 2LY 0.8818
276 APS 0.8814
277 1VQ 0.8814
278 TOH 0.8814
279 289 0.8812
280 3Z8 0.8812
281 HCI 0.8810
282 X04 0.8809
283 TZM 0.8809
284 28S 0.8803
285 2EC 0.8803
286 K2P 0.8803
287 S24 0.8801
288 EXD 0.8799
289 QH3 0.8798
290 T6Z 0.8796
291 SR1 0.8796
292 GO2 0.8795
293 MQB 0.8795
294 JXW 0.8794
295 3R9 0.8793
296 ISD 0.8792
297 5RO 0.8791
298 NLQ 0.8791
299 BGP 0.8789
300 FXH 0.8788
301 NWD 0.8787
302 CG8 0.8787
303 UEG 0.8786
304 DTR 0.8786
305 ABF 0.8783
306 790 0.8782
307 8NB 0.8782
308 R9Y 0.8780
309 EXR 0.8779
310 WOO 0.8773
311 SSM 0.8773
312 HSX 0.8773
313 ZON 0.8772
314 HHR 0.8770
315 DMJ 0.8770
316 268 0.8768
317 2H5 0.8768
318 4XS 0.8765
319 F12 0.8764
320 LT1 0.8764
321 AMR 0.8764
322 F69 0.8763
323 7ZL 0.8763
324 I4D 0.8763
325 8IG 0.8758
326 3DM 0.8758
327 GLA 0.8756
328 7ME 0.8755
329 ZZ3 0.8753
330 AH8 0.8753
331 N8Y 0.8752
332 M4B 0.8752
333 F6P 0.8751
334 V1T 0.8751
335 BNF 0.8750
336 KFN 0.8748
337 GLP 0.8748
338 92K 0.8748
339 CTE 0.8746
340 PRA 0.8746
341 DNF 0.8745
342 RP5 0.8745
343 JXZ 0.8745
344 L99 0.8744
345 BB4 0.8743
346 2FG 0.8742
347 0FK 0.8741
348 ZME 0.8740
349 ZWZ 0.8738
350 JF2 0.8737
351 069 0.8736
352 C2Y 0.8733
353 N4B 0.8732
354 GZ2 0.8732
355 L22 0.8732
356 S8D 0.8731
357 DIE 0.8731
358 IYR 0.8730
359 7VJ 0.8729
360 33S 0.8728
361 HJH 0.8728
362 CKX 0.8728
363 MXD 0.8727
364 3B4 0.8725
365 149 0.8725
366 ALL 0.8721
367 B41 0.8720
368 4GP 0.8720
369 3Y7 0.8719
370 NYL 0.8718
371 4Z9 0.8718
372 4KL 0.8714
373 ASO 0.8713
374 J9T 0.8709
375 RVE 0.8704
376 EBQ 0.8703
377 MP5 0.8702
378 PXL 0.8701
379 EDR 0.8701
380 ONZ 0.8699
381 SHA 0.8698
382 5WX 0.8696
383 B55 0.8695
384 KTA 0.8695
385 M3E 0.8694
386 TA6 0.8693
387 3M8 0.8692
388 7MU 0.8690
389 6ME 0.8689
390 HL4 0.8688
391 AOR 0.8688
392 RM1 0.8686
393 PBA 0.8686
394 3VX 0.8685
395 HA5 0.8683
396 MUR 0.8683
397 DTE 0.8683
398 N3W 0.8682
399 KYA 0.8682
400 W81 0.8680
401 GL1 0.8679
402 SYR 0.8678
403 HWD 0.8676
404 SDD 0.8675
405 PO6 0.8675
406 NGO 0.8673
407 M4E 0.8671
408 OKM 0.8671
409 II6 0.8669
410 8W9 0.8668
411 692 0.8667
412 KF5 0.8664
413 CXP 0.8662
414 CE2 0.8659
415 L46 0.8658
416 HJP 0.8658
417 K7M 0.8658
418 ASE 0.8658
419 FUZ 0.8657
420 MCO 0.8654
421 X8Z 0.8654
422 S2P 0.8653
423 JXT 0.8652
424 PLP PMP 0.8651
425 PZP 0.8651
426 NOK 0.8648
427 GRX 0.8648
428 TLG 0.8648
429 QZ8 0.8646
430 I2E 0.8645
431 HC4 0.8640
432 44W 0.8640
433 N2I 0.8639
434 1QV 0.8637
435 NFA 0.8634
436 NDG 0.8633
437 1A7 0.8632
438 209 0.8630
439 258 0.8625
440 IBC 0.8625
441 6VD 0.8622
442 PHE 0.8621
443 SQ7 0.8620
444 7WR 0.8620
445 56N 0.8618
446 GC2 0.8618
447 HBO 0.8618
448 3IB 0.8616
449 H33 0.8611
450 A29 0.8611
451 7M6 0.8610
452 4A5 0.8609
453 EV3 0.8608
454 H35 0.8608
455 OIA 0.8607
456 B40 0.8607
457 54X 0.8607
458 GHM 0.8606
459 2XX 0.8604
460 5JL 0.8602
461 4HM 0.8597
462 QBK 0.8594
463 ZYQ 0.8589
464 OW7 0.8588
465 1VK 0.8588
466 MFZ 0.8584
467 PBG 0.8583
468 GI3 0.8579
469 XQK 0.8578
470 GDL 0.8573
471 NOY 0.8573
472 FK8 0.8570
473 1FF 0.8569
474 UNC 0.8569
475 1X8 0.8569
476 XLS 0.8568
477 K37 0.8567
478 GIV 0.8561
479 XH2 0.8558
480 I59 0.8558
481 MYI 0.8557
482 KNA 0.8555
483 LYS 0.8555
484 HFA 0.8555
485 A5P 0.8554
486 8HC 0.8551
487 J6W 0.8550
488 BTY 0.8543
489 DK1 0.8540
490 2BG 0.8540
491 6L6 0.8540
492 R2P 0.8539
493 3XX 0.8536
494 TZP 0.8532
495 IFL 0.8531
496 TOM 0.8530
497 FUD 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E2K; Ligand: TMC; 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: 1e2k.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1E2K; Ligand: TMC; 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: 1e2k.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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