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Receptor
PDB id Resolution Class Description Source Keywords
3QSB 1.9 Å EC: 2.7.7.7 STRUCTURE OF E. COLI POLIIIBETA WITH (Z)-5-(1-((4'-FLUOROBIP YL)METHOXYIMINO)BUTYL)-2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECAR ESCHERICHIA COLI DNA REPLICATION SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: BINDING INHIBITORS OF THE BACTERIAL SLIDING CLAMP B J.MED.CHEM. V. 54 4831 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
743 A:367;
B:367;
Valid;
Valid;
none;
none;
ic50 = 40 uM
434.503 C26 H27 F N2 O3 CCC/C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QSB 1.9 Å EC: 2.7.7.7 STRUCTURE OF E. COLI POLIIIBETA WITH (Z)-5-(1-((4'-FLUOROBIP YL)METHOXYIMINO)BUTYL)-2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECAR ESCHERICHIA COLI DNA REPLICATION SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: BINDING INHIBITORS OF THE BACTERIAL SLIDING CLAMP B J.MED.CHEM. V. 54 4831 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3QSB ic50 = 40 uM 743 C26 H27 F N2 O3 CCC/C(=N/O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 743; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 743 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QSB; Ligand: 743; Similar sites found with APoc: 301
This union binding pocket(no: 1) in the query (biounit: 3qsb.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 4ITH RCM 1.36054
3 4PZ2 NAD 1.36612
4 3D91 REM 1.46628
5 4DQ2 BTX 1.52439
6 3QXV MTX 1.5873
7 1SDW IYT 1.59236
8 1ZB6 DIN 1.62866
9 1ZB6 GST 1.62866
10 2IMP NAI 1.63934
11 5N5S NAP 1.63934
12 4WOE ADP 1.63934
13 3GF4 FAD 1.63934
14 5MRH Q9Z 1.63934
15 3B2Q ATP 1.63934
16 4E1Z 0MX 1.71821
17 2QBU SAH 1.72414
18 5T96 79J 1.75439
19 4X6F 3XU 1.77936
20 4XTX 590 1.85185
21 5AYT L6Y 1.88679
22 4RF7 ARG 1.91257
23 4ZUL UN1 1.91257
24 1O9J NAD 1.91257
25 3HDY FAD 1.91257
26 1RYD GLC 1.91257
27 4HWS 1B3 1.91257
28 1VJY 460 1.9802
29 3FGC FMN 2.10843
30 12AS AMP 2.12121
31 1QD1 FON 2.15385
32 3NK7 SAM 2.16606
33 3HAZ NAD 2.18579
34 4P8K FAD 2.18579
35 5UCD NAP 2.18579
36 2JLD AG1 2.18579
37 1OFL NGK GCD 2.18579
38 5UAO FAD 2.18579
39 1WOR RED 2.1978
40 1UNB AKG 2.2508
41 1UNB PN1 2.2508
42 2E5A LAQ 2.30548
43 3TCT 3MI 2.3622
44 3IU9 T07 2.43056
45 1ZQ9 SAM 2.45614
46 4YWV SSN 2.45902
47 2RKV ZBA 2.45902
48 2RKV COA 2.45902
49 2I4O ATP 2.45902
50 1PJS SAH 2.45902
51 4RYV ZEA 2.58065
52 1WNG SAH 2.64151
53 1VCE SAH 2.64151
54 5W4W 9WG 2.71903
55 4KBA 1QM 2.71903
56 1KY8 NAP 2.73224
57 6B5G CQY 2.73224
58 6B5G NAD 2.73224
59 4LH0 GLV 2.73224
60 3AR5 TM1 2.73224
61 5D48 L96 2.73224
62 1TED MYR 2.73224
63 4FE2 AIR 2.7451
64 2YK7 CSF 2.76074
65 4O9S 2RY 2.7907
66 5DYO FLU 2.83019
67 5VM6 9EG 2.91971
68 1KZN CBN 2.92683
69 1RJW ETF 2.94985
70 1D1G MTX 2.97619
71 1VPV PLM 3
72 5IUW IAC 3.00546
73 5IUW NAD 3.00546
74 2QE0 NAP 3.00546
75 5KF6 NAD 3.00546
76 5L13 6ZE 3.00546
77 4NS3 NAD 3.00546
78 4IA6 EIC 3.00546
79 4EIL FOL 3.00546
80 4MOB ADP 3.01205
81 4TW7 37K 3.125
82 1AOE NDP 3.125
83 1AOE GW3 3.125
84 3GD8 GOL 3.13901
85 3G5D 1N1 3.14685
86 2YAK OSV 3.15789
87 3IX9 NDP 3.15789
88 3IX9 MTX 3.15789
89 6C0T EE4 3.17003
90 5N5U 7N8 3.18471
91 5TUF TDC 3.27869
92 5TUF FAD 3.27869
93 4B2Z P5S 3.27869
94 6FK3 PPI 3.27869
95 3HXU A5A 3.27869
96 4Z87 GDP 3.27869
97 5DQ8 FLF 3.33333
98 5H2U 1N1 3.37079
99 3IWJ NAD 3.37972
100 5Y4R C2E 3.44828
101 5UWA 8ND 3.44828
102 1MFI FHC 3.50877
103 3RHJ NAP 3.55191
104 1I8T FAD 3.55191
105 4WCX MET 3.55191
106 1E1O LYS 3.55191
107 4DXD 9PC 3.55191
108 3EPO MP5 3.55191
109 3O9L LPN 3.61446
110 5EXK MET 3.62538
111 5D9G GLU ASN LEU TYR PHE GLN 3.65854
112 5WL1 CUY 3.66667
113 5WL1 D3D 3.66667
114 2AGC DAO 3.7037
115 1LSH PLD 3.76176
116 4AG8 AXI 3.79747
117 4RD0 GDP 3.82514
118 3NEM AMO 3.82514
119 5BVE 4VG 3.87812
120 1PNO NAP 3.88889
121 6FA4 D1W 4.04624
122 3REU ATP 4.08163
123 2C3H GLC GLC 4.08163
124 3VET TOY 4.09836
125 3VET ADP 4.09836
126 3VET CP 4.09836
127 4OE4 NAD 4.09836
128 3GD9 GLC BGC BGC BGC 4.09836
129 3B6R ADP 4.09836
130 2NU8 COA 4.16667
131 1W8S FBP 4.18251
132 1CLU DBG 4.21687
133 5XDT ZI7 4.22078
134 5XDT GDP 4.22078
135 5LI1 ANP 4.23729
136 3R96 ACO 4.25532
137 3R96 AMP 4.25532
138 6GQM F8H 4.26829
139 3OQJ 3CX 4.28016
140 3TAY MN0 4.29448
141 5WO4 B7V 4.30464
142 3RF4 FUN 4.31034
143 4XMF HSM 4.34783
144 4X9X OLA 4.34783
145 2VL1 GLY GLY 4.37158
146 2PNC CLU 4.37158
147 2JDR L20 4.38596
148 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 4.38596
149 5EYP GDP 4.49438
150 3CBC DBS 4.54545
151 1QY1 PRZ 4.5977
152 1IIU RTL 4.5977
153 4YRI 4JH 4.60526
154 4I8P NAD 4.64481
155 4A0M NAD 4.64481
156 2BJK NAD 4.64481
157 2RCU BUJ 4.64481
158 3VZ3 SSN 4.64481
159 3VZ3 NAP 4.64481
160 4I9B NAD 4.64481
161 3OV6 MK0 4.64481
162 3JZ4 NAP 4.64481
163 1OPK P16 4.64481
164 2WLG SOP 4.65116
165 1WPY BTN 4.68085
166 6D6L FY4 4.70588
167 6GWR FEW 4.7619
168 3MF2 AMP 4.91329
169 2WOX NDP 4.91803
170 2WME NAP 4.91803
171 2IU8 PLM 4.91803
172 1ZGD NAP 4.91803
173 2Z3U CRR 4.91803
174 2E0N SAH 5.01931
175 4KM2 TOP 5.02793
176 1GT4 UNA 5.03145
177 3ZJX BOG 5.19031
178 5KJW 53C 5.19126
179 1T90 NAD 5.19126
180 2J3M ATP 5.19126
181 2J3M PRI 5.19126
182 3VRY B43 5.19126
183 5OCG 9R5 5.29101
184 3A16 PXO 5.46448
185 1FEC FAD 5.46448
186 1W96 S1A 5.46448
187 3HCH RSM 5.47945
188 2DXU BT5 5.53191
189 2GJ5 VD3 5.55556
190 3PP0 03Q 5.6213
191 5EJL C2E 5.64516
192 2TPI ILE VAL 5.67686
193 5F6U 5VK 5.73248
194 4I3V NAD 5.7377
195 5H9Y BGC BGC BGC BGC 5.7377
196 5KD6 6C7 5.7377
197 5JFL NAD 5.7377
198 3I3X U22 5.79151
199 4H2W 5GP 5.82524
200 4H2W AMP 5.82524
201 4H2X G5A 5.82524
202 1HXD BTN 5.919
203 4WHZ 3NL 6.01093
204 2BJU IH4 6.01093
205 1LVK MNT BEF 6.01093
206 5HCY 60D 6.0423
207 4IEN GDP 6.13497
208 5N2D 8J8 6.25
209 1QKQ MAN 6.33803
210 5WRE 7TL 6.45161
211 6G9I CXX 6.54762
212 2Y5D NAP 6.55738
213 4B0T ADP 6.55738
214 1EZ0 NAP 6.55738
215 5YJS SAL 6.8306
216 3E9I XAH 6.8306
217 2D3Y DU 6.84932
218 2ZMF CMP 6.87831
219 4LOO SB4 6.92521
220 3VHE 42Q 6.96379
221 5NIU 8YZ 7.03125
222 3IE3 GSH 7.17703
223 3IE3 N11 7.17703
224 2X34 UQ8 7.18232
225 3KV8 FAH 7.19424
226 5N2F 8HW 7.25806
227 3FW4 CAQ 7.30337
228 3T4L ZEA 7.40741
229 4B7X NAP 7.44048
230 1F9V ADP 7.4928
231 5XLY C2E 7.5188
232 3E2M E2M 7.56757
233 5MW4 5JU 7.78443
234 2Y88 2ER 7.78689
235 1KGI T4A 7.87402
236 4CQE CQE 7.91367
237 4GID 0GH 7.9235
238 3A7R LAQ 8.01187
239 2XG5 EC5 8.09249
240 2XG5 EC2 8.09249
241 3SAO DBH 8.125
242 6GNO XDI 8.14815
243 2OBD PCW 8.19672
244 2GVJ DGB 8.19672
245 2RDE C2E 8.36653
246 3VKX T3 8.42912
247 3NZ1 3NY 8.46994
248 1P1C SAH 8.54271
249 4ZTD ALA GLY ALA GLY ALA 8.69565
250 5UKL SIX 8.74317
251 2ART LPA AMP 8.77863
252 2YKL NLD 8.7963
253 3KYG 5GP 5GP 8.81057
254 4NG2 OHN 8.84956
255 2GQS C2R 8.86076
256 4K55 H6P 8.87097
257 4UIN QI9 8.88889
258 4IPH 1FJ 8.94309
259 3G08 FEE 9.09091
260 5LXT GTP 9.09091
261 2J9C ATP 9.2437
262 2J9D ADP 9.2437
263 5UIU 8CG 9.28793
264 4L4V 1VY 9.38776
265 5ML3 DL3 9.39597
266 3EFS BTN 9.87124
267 3TW1 AHN 10.5485
268 4RT1 C2E 10.7143
269 3HKW IX6 11.2022
270 3RUG DB6 11.2033
271 5A89 FMN 11.5385
272 3KYF 5GP 5GP 11.6883
273 4ELG 52I 12.0482
274 4ELG 52J 12.0482
275 2Y6Q I7T 12.2951
276 4XIZ LPP 12.3529
277 4NAT ADP 12.5
278 4NAT 2W5 12.5
279 1F5F DHT 12.6829
280 2YVJ NAI 12.844
281 4USI ATP 13.6364
282 3TTZ 07N 13.6364
283 3EM0 CHD 13.7681
284 5O3Q CMP 14.1667
285 2AG4 LP3 14.6341
286 2AG4 OLA 14.6341
287 1KDK DHT 14.6893
288 5X5U NAD 15.5738
289 2Y8L ADP 16.763
290 2Y8L AMP 16.763
291 3A5Z KAA 17.2775
292 5LYH 7B8 18.1347
293 5HWV MBN 20
294 4F7E 0SH 20.4082
295 3L9R L9R 20.4082
296 3L9R L9Q 20.4082
297 6CC0 EWM 21.519
298 1V3S ATP 24.1379
299 4H2V AMP 25.4545
300 3ZO7 K6H 27.6596
301 5G48 1FL 42.623
Pocket No.: 2; Query (leader) PDB : 3QSB; Ligand: 743; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 3qsb.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BO4 FLC 1.91257
2 4PXL NAD 2.18579
3 1RPN NDP 2.68657
4 6AMI TRP 2.73224
5 2F1K NAP 2.86738
6 6B3V ANP 3.00546
7 4EIL NDP 3.00546
8 2VHW NAI 3.27869
9 1X87 NAD 3.27869
10 4WNK 453 3.27869
11 2BSA FAD 3.30033
12 2BSA NAP 3.30033
13 2G30 ALA ALA PHE 3.48837
14 2QGI UDP 4.03226
15 1F3L SAH 4.04984
16 5GLT BGC GAL NAG GAL 4.22535
17 4ONA UW1 4.91803
18 5OF1 SAL 5.2381
19 2O07 SPD 5.59211
20 2O07 MTA 5.59211
21 4G31 0WH 5.68562
22 3GPO APR 5.95238
23 5DEY 59T 6.06061
24 5E1M PRO PRO LYS ARG ILE ALA 6.22407
25 5E1M SAH 6.22407
26 1XPJ TLA 6.34921
27 3GRU AMP 6.77966
28 4X3R 686 6.8306
29 2XIQ MLC 8.74317
30 2QZS 250 12.0219
31 2QZS GLC 12.0219
32 2QZS ADP 12.0219
33 2V92 ATP 13.3758
34 5J75 6GQ 18.1818
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