Receptor
PDB id Resolution Class Description Source Keywords
4n99 2.3 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH 6-CHLORO-2,3,4,9-TETRA CARBAZOLE-7-CARBOXYLIC ACID ESCHERICHIA COLI POLIII BETA SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: DISCOVERY OF LEAD COMPOUNDS TARGETING THE BACTERIAL CLAMP USING A FRAGMENT-BASED APPROACH. J.MED.CHEM. V. 57 2799 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:402;
B:414;
A:403;
B:410;
A:405;
A:406;
A:414;
B:408;
B:409;
B:416;
B:405;
B:413;
A:413;
B:407;
B:415;
A:408;
A:418;
B:403;
A:412;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
PG4 A:404;
B:411;
A:416;
B:412;
A:410;
B:402;
B:401;
A:415;
B:406;
B:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
CA A:411;
B:417;
A:407;
A:417;
A:409;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
2J1 A:401;
 Valid;
 none;
 Ki = 216 uM
249.693 C13 H12 Cl N O2 c1c2c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K3P 2.15 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH ACQLALF ESCHERICHIA COLI E. COLI SLIDING CLAMP TRANSFERASE
Ref.: STRUCTURAL AND THERMODYNAMIC DISSECTION OF LINEAR M RECOGNITION BY THE E. COLI SLIDING CLAMP J.MED.CHEM. V. 56 8665 2013
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2J1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2J1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2J1; Similar ligands found: 462
No: Ligand Similarity coefficient
1 LUM 0.9454
2 NDD 0.9446
3 0SY 0.9440
4 P4T 0.9419
5 1DR 0.9409
6 6FB 0.9398
7 MR6 0.9395
8 LR8 0.9389
9 ZRK 0.9384
10 CNI 0.9349
11 PRL 0.9349
12 9CE 0.9349
13 2D2 0.9348
14 H4B 0.9329
15 3VQ 0.9312
16 HNT 0.9311
17 MR4 0.9303
18 ZSP 0.9303
19 S0D 0.9291
20 FYR 0.9281
21 X2M 0.9274
22 FQX 0.9272
23 4FF 0.9268
24 LFN 0.9265
25 HRM 0.9258
26 6P3 0.9256
27 NRA 0.9249
28 28A 0.9248
29 NKI 0.9244
30 0FR 0.9236
31 0UL 0.9234
32 F40 0.9228
33 3QV 0.9226
34 549 0.9217
35 XCG 0.9216
36 VC3 0.9206
37 ZRL 0.9202
38 S60 0.9202
39 5GV 0.9198
40 2PV 0.9197
41 WLH 0.9197
42 5TY 0.9196
43 BGU 0.9195
44 3D8 0.9194
45 4AU 0.9194
46 G14 0.9192
47 S98 0.9191
48 78Y 0.9184
49 A5Q 0.9184
50 TMG 0.9184
51 20D 0.9181
52 9JT 0.9177
53 1EB 0.9168
54 2PK 0.9163
55 2WU 0.9160
56 OLU 0.9156
57 6H2 0.9156
58 DFL 0.9151
59 1V1 0.9148
60 4CN 0.9144
61 JCZ 0.9144
62 JGB 0.9143
63 PIQ 0.9143
64 X48 0.9135
65 3VS 0.9132
66 MR5 0.9130
67 ANC 0.9127
68 ZZA 0.9127
69 E3X 0.9126
70 6QF 0.9125
71 LOT 0.9121
72 18E 0.9120
73 QIV 0.9119
74 5VU 0.9112
75 TCR 0.9112
76 EQU 0.9110
77 N0Z 0.9106
78 ITE 0.9102
79 A73 0.9100
80 JMG 0.9094
81 A9B 0.9093
82 833 0.9089
83 YZ9 0.9085
84 5E5 0.9085
85 DT7 0.9082
86 IDZ 0.9078
87 K7H 0.9073
88 II4 0.9072
89 2QU 0.9071
90 D9Z 0.9070
91 4ZF 0.9070
92 KLS 0.9065
93 5SJ 0.9063
94 CX6 0.9059
95 HHS 0.9058
96 FCD 0.9058
97 YE7 0.9052
98 X0U 0.9050
99 ODK 0.9050
100 M83 0.9049
101 JBZ 0.9046
102 39Z 0.9045
103 P4L 0.9044
104 5AD 0.9044
105 1XS 0.9043
106 4I8 0.9043
107 EST 0.9042
108 LR2 0.9038
109 397 0.9038
110 6ZW 0.9036
111 SZ5 0.9036
112 J3Z 0.9034
113 25F 0.9030
114 344 0.9028
115 245 0.9025
116 AJY 0.9025
117 DNQ 0.9025
118 ZHA 0.9024
119 GEN 0.9020
120 BIH 0.9017
121 VUP 0.9017
122 BIO 0.9016
123 3L1 0.9016
124 FZM 0.9014
125 L2K 0.9013
126 WV7 0.9013
127 8D6 0.9011
128 KLE 0.9007
129 A5H 0.9006
130 3F4 0.9004
131 IQZ 0.9002
132 AN3 0.9002
133 SJK 0.8998
134 1ZC 0.8998
135 A6W 0.8996
136 0NJ 0.8995
137 4GU 0.8993
138 BMZ 0.8992
139 9NB 0.8992
140 JF8 0.8992
141 JY4 0.8990
142 M3F 0.8989
143 BIK 0.8989
144 TID 0.8988
145 120 0.8986
146 OQC 0.8985
147 JRO 0.8984
148 YE6 0.8983
149 C4E 0.8982
150 4HB 0.8981
151 7FZ 0.8981
152 WA1 0.8981
153 AQN 0.8980
154 I2E 0.8979
155 BP7 0.8979
156 THA 0.8978
157 WG8 0.8978
158 0LA 0.8975
159 363 0.8973
160 HRD 0.8973
161 3VX 0.8973
162 2P3 0.8970
163 6MW 0.8970
164 B1J 0.8968
165 2GQ 0.8968
166 5OR 0.8967
167 Y3L 0.8967
168 5ER 0.8965
169 2K8 0.8965
170 CR4 0.8965
171 FHV 0.8964
172 0OK 0.8963
173 GNY 0.8963
174 EES 0.8961
175 PUE 0.8956
176 1V8 0.8956
177 1YL 0.8954
178 SQM 0.8949
179 A63 0.8948
180 AJ1 0.8947
181 IQ5 0.8947
182 WS7 0.8946
183 6BK 0.8945
184 72D 0.8943
185 E6Q 0.8943
186 JAH 0.8942
187 801 0.8942
188 7FU 0.8940
189 CHQ 0.8939
190 47V 0.8937
191 J1K 0.8933
192 6SD 0.8933
193 9KZ 0.8932
194 5XL 0.8931
195 N91 0.8929
196 92O 0.8927
197 AH9 0.8925
198 EAE 0.8920
199 5TT 0.8918
200 Q9T 0.8918
201 XYP XYP 0.8918
202 DX2 0.8917
203 PTB 0.8917
204 AH6 0.8916
205 4G2 0.8914
206 8V8 0.8913
207 GNM 0.8913
208 6VW 0.8912
209 EV2 0.8911
210 AP6 0.8909
211 OTA 0.8908
212 WS6 0.8908
213 U13 0.8907
214 DX7 0.8907
215 5NN 0.8905
216 HBI 0.8904
217 68A 0.8904
218 EZL 0.8903
219 9R5 0.8903
220 NEU 0.8902
221 BZJ 0.8901
222 JWS 0.8900
223 E1K 0.8897
224 3R4 0.8897
225 LO1 0.8894
226 RA7 0.8893
227 FF2 0.8893
228 RKV 0.8891
229 DXK 0.8891
230 4BY 0.8888
231 KMY 0.8886
232 3J8 0.8886
233 GF4 0.8884
234 GVY 0.8884
235 CK2 0.8883
236 RDT 0.8881
237 CUE 0.8877
238 DPT 0.8872
239 KLV 0.8869
240 RHN 0.8868
241 JTA 0.8866
242 ANF 0.8866
243 M4N 0.8865
244 M78 0.8863
245 GNV 0.8862
246 AJG 0.8862
247 EE8 0.8861
248 1EL 0.8860
249 7G2 0.8860
250 3ZB 0.8856
251 AZN 0.8856
252 UAY 0.8856
253 122 0.8853
254 B21 0.8852
255 F18 0.8851
256 BHS 0.8850
257 ZEC 0.8849
258 2QC 0.8845
259 BPY 0.8843
260 1V3 0.8843
261 6TJ 0.8842
262 0NX 0.8842
263 CZ0 0.8841
264 MUK 0.8840
265 0DF 0.8840
266 XYS XYS 0.8840
267 2FX 0.8839
268 4BL 0.8838
269 7EH 0.8837
270 5TZ 0.8836
271 J38 0.8835
272 FBC 0.8834
273 3D1 0.8834
274 1AJ 0.8833
275 V1T 0.8833
276 AA 0.8832
277 PMP 0.8831
278 IS2 0.8829
279 6ZE 0.8828
280 2L1 0.8826
281 4UM 0.8825
282 8NB 0.8825
283 9UL 0.8824
284 LIG 0.8824
285 5H6 0.8824
286 NPX 0.8823
287 T1N 0.8822
288 X6W 0.8822
289 IXM 0.8821
290 17M 0.8821
291 2JX 0.8821
292 A7H 0.8820
293 IIH 0.8820
294 L22 0.8816
295 DT9 0.8816
296 F02 0.8815
297 UNJ 0.8814
298 5V7 0.8813
299 L03 0.8811
300 EMO 0.8811
301 RSV 0.8810
302 8SK 0.8809
303 GO2 0.8809
304 MD6 0.8808
305 P7V 0.8808
306 6KT 0.8808
307 GNJ 0.8806
308 NIF 0.8806
309 KYN 0.8806
310 BQ2 0.8805
311 K44 0.8805
312 MMJ 0.8805
313 7MW 0.8804
314 KF5 0.8804
315 GW3 0.8800
316 WSD 0.8798
317 1HN 0.8797
318 9TF 0.8796
319 3GX 0.8795
320 272 0.8795
321 PQM 0.8795
322 SWX 0.8792
323 1V4 0.8789
324 121 0.8787
325 NK5 0.8787
326 PH2 0.8786
327 E7S 0.8785
328 AOY 0.8785
329 3UG 0.8785
330 L1T 0.8784
331 GJP 0.8783
332 Z21 0.8783
333 NPS 0.8782
334 0K7 0.8781
335 F2W 0.8776
336 EUE 0.8775
337 JA5 0.8773
338 BX4 0.8773
339 4RU 0.8770
340 26C 0.8769
341 0LO 0.8766
342 1QV 0.8764
343 TRP 0.8763
344 KU1 0.8762
345 HBO 0.8762
346 124 0.8762
347 8XL 0.8761
348 8CC 0.8760
349 2J2 0.8758
350 4AB 0.8757
351 52F 0.8757
352 XYS XYP 0.8753
353 6X9 0.8753
354 OA4 0.8753
355 B56 0.8751
356 THM 0.8751
357 V2Z 0.8750
358 DRG 0.8748
359 IA2 0.8747
360 ESR 0.8747
361 AMR 0.8744
362 X11 0.8743
363 8MO 0.8743
364 80G 0.8742
365 FDR 0.8741
366 D25 0.8739
367 RYV 0.8738
368 8HH 0.8737
369 H2B 0.8730
370 5BX 0.8729
371 OCZ 0.8729
372 9OF 0.8729
373 27K 0.8728
374 3Y7 0.8727
375 TXQ 0.8720
376 795 0.8720
377 C53 0.8716
378 NEO 0.8715
379 VGS 0.8715
380 4V2 0.8714
381 4FC 0.8714
382 JG8 0.8714
383 ZYQ 0.8712
384 Y0V 0.8711
385 4FE 0.8711
386 ADL 0.8708
387 CXH 0.8707
388 S62 0.8704
389 15E 0.8704
390 3D3 0.8698
391 KW8 0.8695
392 A51 0.8695
393 5WT 0.8693
394 L15 0.8688
395 QBP 0.8688
396 G2V 0.8688
397 LC1 0.8688
398 A8D 0.8688
399 TIY 0.8686
400 G1L 0.8683
401 K25 0.8672
402 AVX 0.8671
403 1OT 0.8670
404 JP2 0.8663
405 N2M 0.8663
406 613 0.8662
407 TRU 0.8661
408 72E 0.8661
409 5GT 0.8661
410 MNS 0.8660
411 BVS 0.8659
412 TR4 0.8657
413 GZV 0.8655
414 537 0.8654
415 5S9 0.8653
416 7O4 0.8652
417 5WK 0.8652
418 1WO 0.8647
419 ENO 0.8646
420 RYY 0.8642
421 QME 0.8641
422 19E 0.8641
423 FY8 0.8637
424 HHR 0.8637
425 J6W 0.8636
426 X0T 0.8635
427 AOX 0.8633
428 2QV 0.8633
429 K3D 0.8628
430 BA5 0.8628
431 5LA 0.8628
432 27B 0.8626
433 49P 0.8626
434 428 0.8624
435 P9E 0.8624
436 NFZ 0.8623
437 D2G 0.8623
438 6E8 0.8623
439 JVD 0.8620
440 GNG 0.8620
441 5B2 0.8616
442 ADN 0.8612
443 BVA 0.8611
444 U14 0.8609
445 D3G 0.8606
446 A5E 0.8605
447 SKF 0.8604
448 IOP 0.8603
449 NYJ 0.8599
450 4HG 0.8596
451 0FK 0.8591
452 CL9 0.8591
453 PLP 0.8588
454 G12 0.8583
455 VM1 0.8558
456 E1T 0.8555
457 1Q1 0.8546
458 KWV 0.8543
459 ALE 0.8542
460 NQ8 0.8536
461 UN9 0.8529
462 4F8 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K3P; Ligand: ACE GLN LEU ALA LEU PHE; 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: 4k3p.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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