Receptor
PDB id Resolution Class Description Source Keywords
4N98 1.7 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH 4'-FLUOROBIPHENYL-4-CA 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
CA A:407;
B:402;
B:401;
A:402;
A:406;
B:406;
A:404;
A:405;
B:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL B:404;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
PEG A:403;
B:403;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
4FC A:401;
 Valid;
 none;
 Ki = 280 uM
216.208 C13 H9 F O2 c1cc(...
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: 4FC; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4FC 1 1
2 1Y6 0.666667 0.833333
3 FBC 0.578947 1
4 S1D 0.52381 1
5 26C 0.463415 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 4FC; Similar ligands found: 336
No: Ligand Similarity coefficient
1 613 0.9861
2 6P3 0.9823
3 PQS 0.9767
4 LR8 0.9765
5 PQM 0.9759
6 TID 0.9708
7 ZTW 0.9636
8 FYR 0.9617
9 6H2 0.9582
10 H75 0.9582
11 6SD 0.9557
12 VC3 0.9549
13 L2K 0.9543
14 G2V 0.9509
15 SWX 0.9496
16 72D 0.9485
17 EES 0.9484
18 1A5 0.9476
19 HDI 0.9464
20 397 0.9441
21 1Q1 0.9422
22 7EH 0.9408
23 5TU 0.9384
24 S0D 0.9383
25 KLS 0.9370
26 BX4 0.9369
27 OLU 0.9361
28 QME 0.9361
29 0UL 0.9359
30 90M 0.9358
31 0OK 0.9346
32 2PV 0.9340
33 7N8 0.9322
34 4AF 0.9321
35 J1K 0.9318
36 P4T 0.9299
37 SNV 0.9291
38 0NJ 0.9282
39 JAH 0.9281
40 2PK 0.9279
41 A5Q 0.9278
42 1EB 0.9270
43 9FH 0.9263
44 FZM 0.9262
45 ERZ 0.9260
46 4CN 0.9255
47 833 0.9229
48 GJG 0.9227
49 5VU 0.9222
50 JMG 0.9221
51 2JX 0.9217
52 8V8 0.9204
53 FMH 0.9187
54 OSP 0.9183
55 7ZO 0.9174
56 NY4 0.9174
57 3VQ 0.9161
58 C4E 0.9158
59 D25 0.9158
60 7FZ 0.9153
61 LWA 0.9151
62 SJR 0.9147
63 0SY 0.9140
64 5TT 0.9138
65 C53 0.9136
66 5S9 0.9127
67 L15 0.9125
68 TEF 0.9122
69 135 0.9119
70 LZ5 0.9119
71 3F4 0.9117
72 120 0.9113
73 GEN 0.9111
74 3VS 0.9111
75 D26 0.9108
76 WLH 0.9105
77 7FU 0.9104
78 J84 0.9102
79 XCG 0.9101
80 121 0.9098
81 RGK 0.9098
82 80G 0.9098
83 FMQ 0.9096
84 EQW 0.9094
85 GVY 0.9093
86 3CX 0.9091
87 5M2 0.9091
88 4HB 0.9091
89 4UM 0.9077
90 NFZ 0.9073
91 5OR 0.9071
92 ZRK 0.9068
93 CR4 0.9067
94 BMZ 0.9067
95 122 0.9067
96 A9B 0.9067
97 54E 0.9066
98 SZ5 0.9064
99 AWE 0.9064
100 FCW 0.9061
101 LOT 0.9059
102 E3X 0.9058
103 4ZF 0.9049
104 F18 0.9048
105 JF8 0.9037
106 2P3 0.9034
107 CT0 0.9033
108 NDD 0.9033
109 J27 0.9032
110 ESE 0.9032
111 801 0.9031
112 6DQ 0.9030
113 9NB 0.9029
114 M28 0.9028
115 124 0.9025
116 MR6 0.9025
117 CBE 0.9024
118 PTB 0.9017
119 4CF 0.9014
120 245 0.9014
121 X48 0.9013
122 1Q2 0.9013
123 BSU 0.9002
124 ZZA 0.9000
125 PIQ 0.8996
126 9JT 0.8991
127 LI7 0.8990
128 25F 0.8988
129 C0V 0.8987
130 AZB 0.8987
131 D64 0.8986
132 GF7 0.8985
133 TFX 0.8985
134 1R5 0.8983
135 OA4 0.8983
136 27K 0.8981
137 JA5 0.8981
138 TMG 0.8981
139 A6W 0.8979
140 A73 0.8974
141 2QC 0.8973
142 2D2 0.8971
143 08C 0.8970
144 JCZ 0.8964
145 WF4 0.8964
146 J2N 0.8964
147 SOJ 0.8962
148 NKI 0.8962
149 BFL 0.8959
150 1V1 0.8956
151 6BK 0.8955
152 WA1 0.8954
153 G14 0.8951
154 HMO 0.8945
155 M4N 0.8945
156 DFL 0.8945
157 363 0.8942
158 IJ6 0.8942
159 A51 0.8939
160 YE6 0.8938
161 1V4 0.8938
162 F40 0.8935
163 20D 0.8934
164 A63 0.8934
165 5B2 0.8933
166 E6Q 0.8933
167 G1L 0.8928
168 AJG 0.8923
169 QIV 0.8921
170 U55 0.8921
171 1OT 0.8920
172 C82 0.8917
173 KF5 0.8915
174 CIU 0.8915
175 D9Z 0.8914
176 P7V 0.8913
177 GB5 0.8913
178 YZ9 0.8912
179 OSY 0.8909
180 XYS XYS 0.8908
181 FLP 0.8905
182 Y27 0.8905
183 LR2 0.8904
184 ESJ 0.8904
185 LO1 0.8904
186 4FE 0.8902
187 91F 0.8897
188 1ZC 0.8895
189 ZRL 0.8894
190 5ZM 0.8888
191 0K7 0.8883
192 27F 0.8881
193 NK5 0.8881
194 P4L 0.8881
195 F02 0.8877
196 9CE 0.8876
197 A4N 0.8875
198 28A 0.8863
199 E9L 0.8862
200 RYV 0.8859
201 PRL 0.8857
202 AU8 0.8854
203 W8L 0.8853
204 HH6 0.8852
205 F36 0.8850
206 OQC 0.8850
207 97K 0.8847
208 MR4 0.8845
209 5CQ 0.8844
210 0FR 0.8843
211 22M 0.8843
212 CDJ 0.8842
213 1UZ 0.8841
214 MKN 0.8840
215 H2W 0.8838
216 A64 0.8836
217 JBZ 0.8832
218 5ER 0.8830
219 6FB 0.8828
220 B1J 0.8826
221 92O 0.8826
222 94X 0.8825
223 TES 0.8825
224 4I8 0.8824
225 S0A 0.8822
226 1XS 0.8818
227 XYP XYP 0.8814
228 Y3L 0.8812
229 2OX 0.8809
230 U13 0.8806
231 OJM 0.8803
232 TYR 0.8802
233 4NP 0.8801
234 A7H 0.8798
235 M3W 0.8795
236 NPS 0.8792
237 NQ7 0.8790
238 HNT 0.8790
239 K3D 0.8788
240 A7K 0.8787
241 A5E 0.8787
242 GB4 0.8787
243 EZL 0.8785
244 0X2 0.8785
245 ITE 0.8779
246 NAR 0.8779
247 K0G 0.8777
248 AD6 0.8775
249 CPZ 0.8775
250 O9Z 0.8773
251 K7H 0.8769
252 36Y 0.8769
253 HRM 0.8767
254 STL 0.8763
255 4AU 0.8761
256 BXS 0.8760
257 5SJ 0.8759
258 S45 0.8759
259 KHP 0.8758
260 A9K 0.8754
261 0XR 0.8753
262 VT3 0.8752
263 1V8 0.8750
264 4MB 0.8747
265 GOE 0.8742
266 272 0.8741
267 P81 0.8740
268 3NF 0.8736
269 2WU 0.8733
270 SNU 0.8731
271 L03 0.8730
272 42R 0.8730
273 N9M 0.8729
274 CHQ 0.8725
275 5NN 0.8721
276 XYS XYP 0.8718
277 W23 0.8715
278 7MW 0.8715
279 PNP 0.8714
280 2J1 0.8714
281 1UR 0.8714
282 XAV 0.8706
283 LVY 0.8706
284 2FX 0.8706
285 6C5 0.8702
286 O9T 0.8698
287 LC1 0.8694
288 HPK 0.8694
289 BVB 0.8693
290 9EG 0.8692
291 7G2 0.8691
292 MR5 0.8689
293 NYJ 0.8687
294 M78 0.8687
295 1UT 0.8685
296 3D3 0.8684
297 A26 0.8681
298 LU2 0.8680
299 6VW 0.8680
300 Y0V 0.8677
301 5CX 0.8677
302 BIH 0.8671
303 0F3 0.8668
304 NVS 0.8660
305 S98 0.8659
306 M16 0.8658
307 PCQ 0.8657
308 CP6 0.8655
309 RSV 0.8655
310 EF2 0.8650
311 5AD 0.8649
312 EQU 0.8645
313 J38 0.8642
314 38E 0.8641
315 WG8 0.8639
316 J3Z 0.8636
317 MSR 0.8633
318 J3B 0.8632
319 EV2 0.8626
320 RCV 0.8625
321 1DR 0.8621
322 52F 0.8616
323 H4B 0.8612
324 SQ7 0.8611
325 B15 0.8593
326 K97 0.8591
327 ADN 0.8591
328 DX8 0.8577
329 AX1 0.8567
330 DX7 0.8558
331 UAY 0.8557
332 EST 0.8549
333 PIT 0.8548
334 IS2 0.8541
335 X0U 0.8540
336 C1M 0.8529
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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