Receptor
PDB id Resolution Class Description Source Keywords
1E2P 2.5 Å EC: 2.7.1.21 THYMIDINE KINASE, DHBT HERPES SIMPLEX VIRUS TYPE 1 TRANSFERASE KINASE DNA SYNTHESIS ATP-BINDING
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
CCV A:500;
B:500;
Valid;
Valid;
none;
none;
Ki = 27 uM
214.218 C9 H14 N2 O4 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: CCV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CCV 1 1
2 HPT 0.468085 0.927273
Similar Ligands (3D)
Ligand no: 1; Ligand: CCV; Similar ligands found: 437
No: Ligand Similarity coefficient
1 NCV 0.9556
2 CMU 0.9424
3 B4O 0.9250
4 9KH 0.9240
5 1QP 0.9228
6 UFO 0.9195
7 XQI 0.9175
8 XFE 0.9168
9 FLV 0.9163
10 0XT 0.9162
11 VXX 0.9160
12 3DT 0.9152
13 HBO 0.9148
14 C9E 0.9148
15 BY5 0.9143
16 3Y7 0.9142
17 226 0.9130
18 BZE 0.9126
19 57O 0.9124
20 YTX 0.9118
21 G6P 0.9113
22 W8G 0.9110
23 L21 0.9110
24 M3Q 0.9106
25 JR2 0.9095
26 28N 0.9084
27 1A7 0.9080
28 DTR 0.9079
29 5JT 0.9077
30 8W9 0.9073
31 64C 0.9061
32 3LJ 0.9061
33 IPD 0.9060
34 ASC 0.9057
35 ALN 0.9055
36 AMQ 0.9051
37 3B4 0.9047
38 TRP 0.9043
39 AM1 0.9036
40 2FQ 0.9033
41 KG1 0.9027
42 EXR 0.9023
43 WOE 0.9022
44 6DP 0.9021
45 FWD 0.9020
46 S3C 0.9015
47 PLP 0.9005
48 NIY 0.9003
49 GL6 0.8999
50 ZIQ 0.8995
51 CK2 0.8994
52 39O 0.8989
53 IBM 0.8989
54 BPY 0.8987
55 L22 0.8987
56 4MU 0.8986
57 SYR 0.8985
58 XM5 0.8984
59 A1Y 0.8979
60 9F8 0.8976
61 LTT 0.8973
62 3TC 0.8973
63 M02 0.8971
64 EXL 0.8970
65 BG6 0.8969
66 9UL 0.8965
67 AY4 0.8965
68 MMS 0.8964
69 APZ 0.8964
70 N8Y 0.8964
71 ROI 0.8963
72 PVK 0.8963
73 EGR 0.8960
74 KED 0.8959
75 AJY 0.8958
76 0F9 0.8957
77 2LT 0.8956
78 6X9 0.8956
79 PH2 0.8955
80 X11 0.8954
81 C2Y 0.8953
82 ZON 0.8951
83 IPT 0.8949
84 CWD 0.8946
85 0DN 0.8945
86 LDC 0.8944
87 DUR 0.8944
88 TZM 0.8943
89 MOK 0.8943
90 TRF 0.8943
91 PF1 0.8943
92 I6G 0.8942
93 B86 0.8940
94 NPA 0.8939
95 JP2 0.8937
96 CTE 0.8935
97 790 0.8935
98 2KU 0.8935
99 2LY 0.8935
100 THU 0.8935
101 YO5 0.8934
102 IOS 0.8932
103 V1T 0.8931
104 774 0.8930
105 DX3 0.8927
106 DDU 0.8926
107 THM 0.8922
108 MXD 0.8922
109 0FK 0.8919
110 STT 0.8918
111 DBQ 0.8918
112 ESI 0.8918
113 505 0.8917
114 KTW 0.8917
115 RXA 0.8915
116 7B3 0.8911
117 IWD 0.8910
118 55D 0.8910
119 DNC 0.8905
120 6J9 0.8904
121 VNL 0.8904
122 EXG 0.8903
123 ZME 0.8898
124 QMS 0.8896
125 4OG 0.8895
126 DAH 0.8892
127 6HP 0.8889
128 64E 0.8889
129 DTE 0.8888
130 DE3 0.8887
131 BWD 0.8887
132 92P 0.8887
133 T6Z 0.8886
134 MCY 0.8885
135 8U3 0.8885
136 ETV 0.8882
137 9B3 0.8881
138 G1P 0.8880
139 PVQ 0.8880
140 TWO 0.8880
141 OUB 0.8876
142 30G 0.8875
143 PRZ 0.8875
144 5BT 0.8874
145 F12 0.8870
146 NGT 0.8869
147 CXH 0.8868
148 TSR 0.8867
149 MP5 0.8867
150 MUR 0.8865
151 AC2 0.8864
152 DPT 0.8863
153 9BF 0.8862
154 2JK 0.8861
155 4XF 0.8858
156 4KL 0.8856
157 GDE 0.8855
158 5RO 0.8853
159 KYA 0.8853
160 BPU 0.8850
161 SG2 0.8849
162 15E 0.8847
163 293 0.8847
164 O2A 0.8846
165 4ME 0.8846
166 DPZ 0.8844
167 AX3 0.8844
168 3IL 0.8843
169 B2T 0.8842
170 I4D 0.8842
171 P7Y 0.8841
172 DEW 0.8841
173 VK3 0.8841
174 LNR 0.8840
175 9AP 0.8840
176 SBK 0.8839
177 KFN 0.8839
178 B21 0.8838
179 LDR 0.8837
180 DCZ 0.8836
181 LAO 0.8836
182 7I2 0.8835
183 68A 0.8834
184 M3E 0.8834
185 0W1 0.8834
186 DEE 0.8833
187 5WT 0.8833
188 4A1 0.8833
189 4R1 0.8829
190 JTA 0.8826
191 AIN 0.8826
192 DNA 0.8823
193 LI6 0.8823
194 CLZ 0.8821
195 AMR 0.8818
196 R9Y 0.8817
197 C0H 0.8816
198 ITW 0.8816
199 MPP 0.8816
200 ZZ2 0.8814
201 KJU 0.8814
202 ZYR 0.8813
203 2K8 0.8811
204 GL1 0.8810
205 LTN 0.8810
206 M1Z 0.8808
207 TIY 0.8807
208 8XQ 0.8807
209 F2W 0.8806
210 GNV 0.8805
211 EXD 0.8803
212 5MD 0.8801
213 8NX 0.8799
214 7MX 0.8799
215 HHR 0.8797
216 F52 0.8796
217 ID2 0.8795
218 RVE 0.8794
219 KFH 0.8789
220 BZJ 0.8787
221 GNG 0.8786
222 NAG 0.8786
223 OA3 0.8784
224 DHY 0.8783
225 GA2 0.8783
226 H7S 0.8783
227 RGG 0.8782
228 HJH 0.8781
229 XDE 0.8781
230 ALE 0.8781
231 5OF 0.8781
232 NQ 0.8780
233 344 0.8780
234 3IT 0.8777
235 JF1 0.8777
236 SQ7 0.8777
237 APS 0.8776
238 QUS 0.8774
239 CH9 0.8773
240 F16 0.8772
241 ZYV 0.8771
242 TOM 0.8770
243 BB4 0.8769
244 DIN 0.8768
245 HRM 0.8768
246 X0W 0.8767
247 9KT 0.8767
248 TT4 0.8766
249 MRW 0.8765
250 F5C 0.8764
251 L5E 0.8761
252 0P6 0.8756
253 M5H 0.8755
254 JGB 0.8754
255 GRX 0.8754
256 8WO 0.8754
257 GNM 0.8753
258 FF2 0.8753
259 FDR 0.8751
260 DK1 0.8750
261 IOP 0.8747
262 TR7 0.8746
263 FCD 0.8742
264 PJW 0.8742
265 EOL 0.8741
266 1QV 0.8741
267 JG8 0.8741
268 GPM 0.8741
269 1KP 0.8738
270 YOF 0.8738
271 XDK 0.8736
272 1SS 0.8735
273 S2P 0.8735
274 BQ2 0.8735
275 LLT 0.8734
276 LAH 0.8734
277 JU2 0.8733
278 E1K 0.8733
279 Z5P 0.8732
280 E35 0.8732
281 DNF 0.8731
282 GXG 0.8730
283 K68 0.8730
284 B41 0.8729
285 CFA 0.8728
286 HSX 0.8728
287 GNY 0.8727
288 N7I 0.8726
289 NVU 0.8725
290 KUF 0.8724
291 7WR 0.8723
292 CWS 0.8721
293 NQH 0.8721
294 Q24 0.8720
295 5WS 0.8719
296 B40 0.8717
297 2O6 0.8717
298 BDJ 0.8714
299 5TY 0.8712
300 5V7 0.8711
301 61M 0.8709
302 GC3 0.8707
303 PHE 0.8706
304 W29 0.8705
305 6ME 0.8705
306 54X 0.8702
307 GF4 0.8701
308 TOF 0.8700
309 JYB 0.8700
310 2FD 0.8700
311 AKD 0.8699
312 A4G 0.8698
313 4Z3 0.8698
314 IYR 0.8694
315 SYA 0.8694
316 G12 0.8690
317 A29 0.8689
318 X1P 0.8686
319 IV2 0.8686
320 A7W 0.8686
321 SRO 0.8685
322 8HC 0.8685
323 6QF 0.8684
324 5GU 0.8684
325 3D1 0.8682
326 DHC 0.8678
327 HKD 0.8677
328 ACE TRP 0.8674
329 4UO 0.8674
330 ONZ 0.8673
331 4V2 0.8672
332 DBS 0.8671
333 MDR 0.8670
334 HWD 0.8670
335 6BL 0.8669
336 JY4 0.8669
337 8CM 0.8668
338 NWD 0.8667
339 QBM 0.8666
340 E7R 0.8662
341 H5B 0.8661
342 HHS 0.8659
343 Q5M 0.8659
344 ANC 0.8658
345 DQU 0.8658
346 MVN 0.8658
347 HQD 0.8658
348 ODO 0.8657
349 N2M 0.8657
350 HA5 0.8656
351 3J8 0.8655
352 NCT 0.8654
353 0FO 0.8652
354 D6G 0.8650
355 069 0.8650
356 5WU 0.8648
357 44W 0.8646
358 MFR 0.8645
359 8WZ 0.8645
360 NGW 0.8644
361 H4E 0.8643
362 0N7 0.8642
363 4Z9 0.8641
364 78U 0.8641
365 CKA 0.8639
366 R2P 0.8639
367 H4B 0.8638
368 GLP 0.8636
369 42C 0.8631
370 EN1 0.8628
371 0GA 0.8627
372 6ZW 0.8626
373 BRD 0.8625
374 PXP 0.8625
375 WSD 0.8625
376 SYV 0.8624
377 CC5 0.8624
378 8XL 0.8621
379 GMP 0.8619
380 JF2 0.8619
381 GJP 0.8619
382 JV4 0.8618
383 XQK 0.8616
384 15L 0.8615
385 TQU 0.8615
386 8GK 0.8614
387 M6D 0.8613
388 IL5 0.8611
389 CFF 0.8610
390 K3Q 0.8608
391 1VQ 0.8606
392 PYU 0.8606
393 GFP 0.8606
394 537 0.8604
395 EVA 0.8604
396 QH3 0.8603
397 B62 0.8603
398 PEY 0.8603
399 ARP 0.8602
400 9FE 0.8601
401 8WT 0.8600
402 K44 0.8600
403 DHZ 0.8596
404 PE2 0.8594
405 GOE 0.8593
406 5QX 0.8592
407 1X7 0.8590
408 GV9 0.8590
409 2LX 0.8589
410 O2Y 0.8588
411 CDY 0.8588
412 XHP 0.8582
413 8MO 0.8579
414 EYA 0.8577
415 OX2 0.8576
416 795 0.8573
417 67Y 0.8572
418 15N 0.8570
419 4AA 0.8568
420 ZYQ 0.8566
421 N2I 0.8566
422 4NC 0.8566
423 4MX 0.8563
424 4AN 0.8560
425 HNM 0.8560
426 KGK 0.8555
427 0JD 0.8553
428 BK9 0.8550
429 44V 0.8548
430 7ZL 0.8545
431 H7Y 0.8538
432 9FL 0.8534
433 4RU 0.8531
434 X8D 0.8528
435 D3G 0.8525
436 B60 0.8520
437 6J3 0.8515
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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