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Receptor
PDB id Resolution Class Description Source Keywords
4DE3 1.44 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 4 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:307;
B:306;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
DN8 A:301;
A:302;
A:303;
A:304;
A:305;
A:306;
B:301;
B:302;
B:303;
B:304;
B:305;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 3 uM
344.166 C14 H10 Br N5 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DE3 1.44 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 4 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 O c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 O c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DN8; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DN8 1 1
2 F13 0.714286 0.954545
3 DN6 0.681818 0.891304
4 DN3 0.642857 0.696429
5 0J7 0.633803 0.886364
6 0J6 0.565789 0.886364
7 0JB 0.519481 0.829787
8 V7V 0.402778 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 541
This union binding pocket(no: 1) in the query (biounit: 4de3.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3WR7 COA None
2 4MG7 27H None
3 5AAV GW5 None
4 5MT9 SRO None
5 1Q2C COA None
6 5ZBK AMP None
7 4NAT ADP None
8 4IBF 1D5 None
9 2QZO KN1 None
10 3K9U ACO None
11 4TUZ 36J None
12 6BR8 6OU None
13 4MGD 27N None
14 2CB8 MYA None
15 4TV1 36M None
16 1JR8 FAD None
17 3GWN FAD None
18 4MG8 27J None
19 2BJ4 OHT None
20 4OAS 2SW None
21 5WGD EST None
22 4MGB XDH None
23 4EOY ASN ASP TRP LEU LEU PRO SER TYR None
24 5HYR EST None
25 5DXE EST None
26 2QA8 GEN None
27 3UUD EST None
28 5WGQ EST None
29 4RI1 ACO None
30 4EKQ NPO None
31 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.83682
32 6BA2 7KM 1.14068
33 1P0H ACO 1.14068
34 1P0H COA 1.14068
35 1YYE 196 1.14068
36 2XN5 FUN 1.14068
37 3LDW ZOL 1.14068
38 5AEI LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 1.14068
39 3GWT 066 1.14068
40 2I0G I0G 1.16732
41 1U3R 338 1.24481
42 2YJD YJD 1.25
43 3OLL EST 1.25
44 3E85 BSU 1.26582
45 4RYV ZEA 1.29032
46 4U9W COA 1.44928
47 5DRB 5FJ 1.52091
48 3KMR EQN 1.52091
49 3IPQ 965 1.52091
50 3KMZ EQO 1.52091
51 4KGD FAD 1.52091
52 3WCA FPS 1.52091
53 4OKZ 3E9 1.52091
54 5K13 6Q7 1.62602
55 4PGK Y69 1.63934
56 2EIX FAD 1.64609
57 2GFD RDA 1.69492
58 1DKF BMS 1.70213
59 2BHW XAT 1.72414
60 1TV5 N8E 1.90114
61 5MWY YNU 1.90114
62 5L7G 6QE 1.90114
63 3ER9 3AT 1.90114
64 3FUR Z12 1.90114
65 4UDB CV7 1.90114
66 3ET3 ET1 1.90114
67 2P4Y C03 1.90114
68 3B1M KRC 1.90114
69 1N83 CLR 1.90114
70 3G9E RO7 1.90114
71 5J6A P46 1.90114
72 2HFP NSI 1.90114
73 5K0A FAD 1.90114
74 5F2T PLM 1.90114
75 5GQX GLC GLC GLC GLC GLC GLC GLC 1.90114
76 4CDN FO1 1.90114
77 4CDN FAD 1.90114
78 4Q6R 30J 1.90114
79 2H8Z 8CM 1.90114
80 2H8Z FMN 1.90114
81 5G57 6M5 1.90114
82 3SIG AR6 1.90114
83 5GWX SAR 1.90114
84 5GWX SAM 1.90114
85 5HCV 60R 1.94553
86 4S15 4D8 1.95312
87 4XB4 45D 1.97368
88 2A3I C0R 1.97628
89 3RY9 1CA 2
90 4H6U ACO 2
91 5WL1 D3D 2.0202
92 5WL1 CUY 2.0202
93 3DBX PLM 2.0202
94 5N2I NAP 2.15517
95 4G31 0WH 2.28137
96 5U98 1KX 2.28137
97 1LEK GLU GLN TYR LYS PHE TYR SER VAL 2.28137
98 4DXJ 0M9 2.28137
99 6D28 NEC 2.28137
100 2GQT FAD 2.28137
101 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 2.28137
102 1EE4 PRO ALA ALA LYS ARG VAL LYS LEU ASP 2.28137
103 2XMY CDK 2.28137
104 1UM0 FMN 2.28137
105 3P3G 3P3 2.28137
106 3P3G UKW 2.28137
107 2VL8 CTS 2.28137
108 2VL8 UDP 2.28137
109 4RW3 TDA 2.28137
110 5NDF UDP 2.28137
111 5NDF LU2 2.28137
112 6DIO CIT 2.28137
113 4DXJ IPE 2.28137
114 5NWI TYR PHE SER SEP ASN 2.29008
115 3WDM ADN 2.29885
116 1DB1 VDX 2.3166
117 2CNT COA 2.5
118 2BL9 CP6 2.52101
119 1XNG DND 2.61194
120 2HFN FMN 2.61438
121 4M52 M52 2.6616
122 5LGA 6VH 2.6616
123 5AZC PGT 2.6616
124 5E7V M7E 2.6616
125 5J6D 6H5 2.6616
126 3I51 6PL 2.6616
127 4Q0A 4OA 2.6616
128 2JFN UMA 2.6616
129 5TUX ECH 2.6616
130 3RIY NAD 2.6616
131 4YDQ ANP 2.6616
132 4D42 NAP 2.6616
133 4D42 W0I 2.6616
134 4XCZ T3Q 2.6616
135 5ZYN FAD 2.6616
136 5O98 NAP 2.6616
137 4OMJ 2TX 2.6616
138 3JDW ORN 2.6616
139 1HK8 DGT 2.6616
140 6EQS BV8 2.6616
141 3QCP FAD 2.6616
142 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 2.73973
143 4QC6 30N 2.7933
144 1HDR NAD 2.86885
145 5HGZ ACO 2.88066
146 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 2.89256
147 1NF8 BOG 2.89855
148 4XOQ F42 2.89855
149 5FVJ ACO 3.01205
150 1HG4 LPP 3.04183
151 1G2N EPH 3.04183
152 1YC4 43P 3.04183
153 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 3.04183
154 5LIA 6XN 3.04183
155 5DEY 59T 3.04183
156 4I6G FAD 3.04183
157 6FX0 E9T 3.04183
158 6B21 C9V 3.04183
159 1OLM VTQ 3.04183
160 1HSK FAD 3.04183
161 4JZX 476 3.04183
162 5C2H 4XU 3.04183
163 1WPQ NAD 3.04183
164 2IYA ZIO 3.04183
165 6BR9 6OU 3.04183
166 3AAQ ARU 3.04183
167 1N1G BCP 3.04183
168 5LX9 OLB 3.04183
169 2I0K FAD 3.04183
170 4UA3 COA 3.09278
171 1WWZ ACO 3.14465
172 5UC1 486 3.15315
173 3UP3 XCA 3.29218
174 5GUE GGS 3.32326
175 3BEJ MUF 3.36134
176 3DCT 064 3.40426
177 4R57 ACO 3.40909
178 4DHY S41 3.41151
179 3H78 BE2 3.42205
180 4LY9 1YY 3.42205
181 4LY9 S6P 3.42205
182 6ESN BWE 3.42205
183 5NI5 8YB 3.42205
184 3T58 FAD 3.42205
185 1EWF PC1 3.42205
186 2HKJ RDC 3.42205
187 1DMH LIO 3.42205
188 2OBF SAH 3.42205
189 3EE4 MYR 3.42205
190 4ZBR DIF 3.42205
191 4ZBR NPS 3.42205
192 1NRL SRL 3.42205
193 2JJK R15 3.42205
194 2OBF F83 3.42205
195 3ABA FLI 3.42205
196 2Q2Y MKR 3.42205
197 2Q2Y ADP 3.42205
198 1M13 HYF 3.42205
199 2G86 UMP 3.42205
200 5DLY 5D7 3.42205
201 2J1P GRG 3.42205
202 2Q8G AZX 3.42205
203 3P0K FAD 3.42205
204 5DY5 5GR 3.42205
205 3VGL ANP 3.42205
206 3LLI FAD 3.44828
207 1N4H REA 3.4749
208 4B7P 9UN 3.47826
209 5XJ8 NKO 3.48259
210 1N46 PFA 3.48837
211 3RUU 37G 3.49345
212 5ICK FEZ 3.49345
213 2YI0 YI0 3.49345
214 5NTW 98N 3.50195
215 4XIZ LPP 3.52941
216 4OIV XX9 3.53982
217 5H86 BCO 3.57143
218 5UC4 83S 3.63636
219 4NSQ COA 3.68421
220 1NQ7 ARL 3.68852
221 4IAE 1DX 3.7037
222 5MFI LYS ARG LYS ARG LYS ARG LYS ARG 3.7037
223 1JAY NAP 3.77358
224 2DT5 NAD 3.79147
225 4C3Y ANB 3.80228
226 4C3Y FAD 3.80228
227 3NRR D16 3.80228
228 5KOR GDP 3.80228
229 5UIJ TYD 3.80228
230 6F6E PLM 3.80228
231 6BMS POV 3.80228
232 5B0W 22B 3.80228
233 2GCG NDP 3.80228
234 2HJR APR 3.80228
235 4L1F COS 3.80228
236 5K53 STE 3.81679
237 2WC1 FMN 3.84615
238 3OKI OKI 3.86266
239 5DB3 58Q 3.88548
240 1Y8O ADP 3.90625
241 5ZBL AMP 3.94089
242 5IXK 6EW 3.94737
243 1GHE ACO 3.9548
244 1V0C ACO 3.9604
245 1V0C KNC 3.9604
246 3EWK FAD 3.96476
247 4B5P ACO 4
248 4DM8 REA 4.18251
249 3G5N PB2 4.18251
250 2LBD REA 4.18251
251 4P8K 38C 4.18251
252 4P8K FAD 4.18251
253 5O2N NAG NAG NDG NAG 4.18251
254 1XAP TTB 4.18251
255 6EL3 NAP 4.18251
256 4PLT OXM 4.18251
257 4EDF UPG 4.18251
258 5OCS FMN 4.18251
259 4KCF AKM 4.18251
260 1U1I NAD 4.18251
261 2VBQ BSJ 4.24242
262 6CHP F0Y 4.34783
263 5N8V KZZ 4.34783
264 2BCG GER 4.36893
265 4E2J MOF 4.4
266 5IF4 6AK 4.40252
267 3GN8 DEX 4.41767
268 5UWA 8ND 4.4335
269 5B4B LP5 4.43548
270 5UFS 1TA 4.43548
271 1TIQ COA 4.44444
272 3R5W F42 4.46429
273 4RC8 STE 4.5045
274 3GYT DL4 4.5082
275 3LEO GSH 4.51613
276 3NBK PNS 4.51977
277 4QWT ACD 4.56274
278 1F0X FAD 4.56274
279 1FCH TYR GLN SER LYS LEU 4.56274
280 3L9R L9Q 4.56274
281 2RH1 CLR 4.56274
282 3L9R L9R 4.56274
283 4ETZ C2E 4.56274
284 5LUN ARG 4.56274
285 5LUN OGA 4.56274
286 6ARJ BW4 4.56274
287 4DXD 9PC 4.56274
288 6ARJ SAH 4.56274
289 2ZPA ACO 4.56274
290 4U9U FAD 4.56274
291 2JEV NHQ 4.5977
292 2B4B COA 4.67836
293 1FCZ 156 4.68085
294 3H86 AP5 4.6875
295 3B6C SDN 4.70085
296 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 4.7619
297 5CFT APC 4.86486
298 5CFT 51G 4.86486
299 4XPL ACO 4.90798
300 2Q6B HR2 4.94297
301 3IL6 B83 4.94297
302 3HR1 PF9 4.94297
303 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 4.94297
304 5HGR 45D 4.94297
305 3UR0 SVR 4.94297
306 4F7E 0SH 4.94297
307 5LOF 70R 4.94297
308 4HDK 13X 4.94297
309 6G1P CIT 4.94297
310 1I1D COA 4.96894
311 2VZZ SCA 5.04587
312 2IOR ADP 5.10638
313 3VVY ET 5.15464
314 4H07 IPH 5.19481
315 4XU6 TDA 5.2381
316 2B4D COA 5.26316
317 1O6Z NAD 5.28053
318 4Q9M 2ZW 5.28455
319 6C1R EFD 5.32319
320 1BOB ACO 5.32319
321 3V49 PK0 5.32319
322 1TMX HGX 5.32319
323 2O1V ADP 5.32319
324 1EM6 NBG 5.32319
325 3RDE OYP 5.32319
326 3VHZ L2P GLC MAN SGA 5.34351
327 2AX9 BHM 5.46875
328 3L0E G58 5.5336
329 3KFC 61X 5.5336
330 4OGQ SQD 5.58659
331 4OGQ 7PH 5.58659
332 4OGQ UMQ 5.58659
333 1DTL BEP 5.59006
334 2JBZ COA 5.59441
335 4DK7 0KS 5.66802
336 1YMT DR9 5.69106
337 3KDU NKS 5.70342
338 3JZB 4HY 5.70342
339 1K7L 544 5.70342
340 2P54 735 5.70342
341 3SP6 IL2 5.70342
342 3FEI CTM 5.70342
343 3DJF BC3 5.70342
344 3TDC 0EU 5.70342
345 3ET1 ET1 5.70342
346 3A7R LAQ 5.70342
347 5YJF SAH 5.70342
348 5YJF 8WO 5.70342
349 2NPA MMB 5.70342
350 5YJI 8WO 5.70342
351 5YJI SAH 5.70342
352 4URL XAM 5.70342
353 3MBG FAD 5.7554
354 4XCL AGS 5.79151
355 4JEM C5P 5.88235
356 2E3N 6CM 5.88235
357 3VRV YSD 6.08365
358 5XPL 8C9 6.08365
359 2O4J VD4 6.08365
360 4WO4 JLS 6.08365
361 4ZOH FAD 6.08365
362 3AHQ FAD 6.08365
363 5BNS 4VM 6.08365
364 2ZKJ ADP 6.08365
365 5UI2 EQ3 6.08365
366 3TGE TGE 6.08365
367 1EBL COA 6.08365
368 5EY0 GTP 6.08365
369 4XRZ SI6 6.08365
370 5EXA 5SO 6.08696
371 3FAL LO2 6.19835
372 3FAL REA 6.19835
373 1RDT 570 6.19835
374 6A5Y 9R0 6.30252
375 1FM9 9CR 6.30252
376 1FM9 570 6.30252
377 3U5S FAD 6.34921
378 3O55 FAD 6.4
379 2HJ3 FAD 6.4
380 4D7M TDC 6.45161
381 4ZVV GN0 6.46388
382 4ZVV NAD 6.46388
383 4I4B 1CV 6.46388
384 4I4B NAD 6.46388
385 4KVL PLM 6.46388
386 4UHL VFV 6.46388
387 5K52 OCD 6.46388
388 1YJQ NAP 6.46388
389 4M8E 29V 6.49351
390 4POJ 2VP 6.49351
391 4WT2 3UD 6.66667
392 6B5Q PPI CZS 2KY MLY 1XY 6.66667
393 4P3H 25G 6.73575
394 2WZV FMN 6.80851
395 2YPO PHE 6.84411
396 1D4D FAD 6.84411
397 2X24 X24 6.84411
398 4TWP AXI 6.84411
399 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 6.84411
400 2CDC XYP 6.84411
401 2CDC XYS 6.84411
402 2CDC NAP 6.84411
403 2HHP FLC 6.84411
404 2J8C U10 6.92308
405 2J8C SPO 6.92308
406 2GSQ GBI 6.93069
407 4QJR PIZ 6.93878
408 1YOK P6L 7.03125
409 5LLT DND 7.04225
410 4KVX ACO 7.05128
411 1ZDT PEF 7.05394
412 1YUC EPH 7.05882
413 5WRE 7TL 7.09677
414 2FWP ICR 7.10383
415 3HUJ AGH 7.17703
416 1GNI OLA 7.22433
417 5EXE 5SR 7.22433
418 2DQA NAG NAG NAG 7.25806
419 5IDM ANP 7.26257
420 1AOE NDP 7.29167
421 1AOE GW3 7.29167
422 1ZDU P3A 7.34694
423 5UNJ RJW 7.34694
424 3ANP DAO 7.35294
425 3ANP DCC 7.35294
426 1FFU FAD 7.36196
427 3D72 FAD 7.38255
428 2GJ3 FAD 7.5
429 1U72 NDP 7.52688
430 1U72 MTX 7.52688
431 2Q1H AS4 7.6
432 4M0R 644 7.60456
433 2Z7I 742 7.60456
434 5A3B APR 7.60456
435 1XVB 3BR 7.60456
436 3HOK Q80 7.72532
437 5F5R ANP 7.98319
438 3G08 FEE 7.98479
439 3QUZ QUV 7.98479
440 1PN0 IPH 7.98479
441 1PN0 FAD 7.98479
442 5G5W R8C 7.98479
443 1NHZ 486 7.98479
444 3RMK BML 7.98479
445 1BGQ RDC 8
446 1SR7 MOF 8.10811
447 1YRE COA 8.12183
448 4OAR 2S0 8.13953
449 4LSJ LSJ 8.13953
450 1M2Z BOG 8.17121
451 1M2Z DEX 8.17121
452 4P6X HCY 8.23529
453 3BQD DAY 8.23529
454 2WPX ACO 8.25959
455 4P6W MOF 8.33333
456 6HOY TSN 8.36502
457 5Y0T TAT 8.36502
458 3HRD FAD 8.36502
459 6HOY AR6 8.36502
460 3ZG6 APR 8.36502
461 4OKS 2T9 8.36502
462 2DSA HPX 8.37438
463 2DSA GSH 8.37438
464 5BQI 4UL 8.44156
465 5BQI GSH 8.44156
466 1GUZ NAD 8.74525
467 5CHR 4NC 8.75912
468 2Q4V ACO 8.82353
469 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 8.92857
470 4BUZ OCZ 8.94309
471 4BUZ OAD 8.94309
472 4BUZ NAD 8.94309
473 5Y0N ATP 9.12547
474 5Y0Q APC 9.12547
475 4PFC 2QX 9.12547
476 4BVA NDP 9.12547
477 5KBZ 3B2 9.12547
478 5Y6Q FAD 9.39394
479 3R1V AZB 9.44882
480 3GZ9 D32 9.5057
481 4F4P 0SB 9.5057
482 1A05 IPM 9.88593
483 5UQK U2F 9.88593
484 2QZT PLM 9.90991
485 4HBM 0Y7 10
486 1HBK MYR 10.1124
487 6GD6 EVB 10.1852
488 3WOL VAL TYR 10.2662
489 1S7G NAD 10.2767
490 3N7H DE3 10.4
491 1CMC SAM 10.5769
492 5C9J STE 11.0266
493 4BG1 OGA 11.0266
494 4BG1 IVL 11.0266
495 2WPW ACO 11.2094
496 1T27 PCW 11.4068
497 4WZ8 3W7 11.4068
498 1T3Q FAD 11.4068
499 3PFD FDA 11.4068
500 2E2R 2OH 11.4754
501 2VUT NAD 11.6279
502 2RKN LP3 11.6883
503 4G2R H1L 11.8393
504 2D5Z L35 12.3288
505 1YRX FMN 12.3967
506 3R9C ECL 12.5475
507 4QVB F42 12.9252
508 3R5Y F42 12.9252
509 1RM6 FAD 12.9278
510 3JUQ AKD 12.973
511 3JUQ AJD 12.973
512 5ECP ATP 13.4529
513 5ECP JAA 13.4529
514 3D9F N6C 13.6882
515 3D9F FAD 13.6882
516 5XDT ZI7 14.4487
517 2A9G ARG 14.4487
518 2FKW RG1 14.6341
519 2PRG BRL 14.7727
520 2UUU FAD 14.8289
521 2UUU PL3 14.8289
522 4IS0 1R4 14.9378
523 2DYR PGV 15.2941
524 5Z84 PGV 15.2941
525 5ZCO PGV 15.2941
526 5Z84 PEK 15.2941
527 5ZCO PEK 15.2941
528 2DYR PEK 15.2941
529 2DYS PEK 15.2941
530 3H4L ANP 15.9696
531 5WIU AQD 16.73
532 1DEK DGP 17.0124
533 3B99 U51 17.1103
534 4NB5 2JT 17.5439
535 2WPF WPF 18.6312
536 1QSM ACO 19.0789
537 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 19.3878
538 2R0N TGC 19.3916
539 4ZSY RW2 19.3916
540 1OQC FAD 20.8
541 3KPE TM3 21.5686
Pocket No.: 2; Query (leader) PDB : 4DE3; Ligand: DN8; 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: 4de3.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4de3.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 4de3.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1PBQ DK1 2.28137
2 5T2U NAP 2.82258
3 5L4S NAP 3.04183
4 5L4S 6KX 3.04183
5 3Q87 SAM 4.11765
6 1H5Q NAP 4.90566
7 1FK8 NAD 5.05837
8 3O26 NDP 9.88593
9 6GEH FAD 11.7188
10 3UXM 0DN 14.218
Pocket No.: 5; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 28
This union binding pocket(no: 5) in the query (biounit: 4de3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4USI ATP None
2 3HUN ZZ7 1.90114
3 4WGF HX2 1.95122
4 4P5Z Q7M 2.28137
5 6CGD AKN 3.04183
6 6CGD GNP 3.04183
7 3ORK AGS 3.04183
8 4CS4 ANP 3.42205
9 4QYS PLP SEP 3.42205
10 1II7 DA 3.42205
11 3UEC ALA ARG TPO LYS 3.42466
12 4CNK FAD 3.80228
13 4K79 GAL A2G 4.09091
14 4KQR VPP 4.18251
15 1YQS BSA 4.18251
16 6FTB M0E 4.28571
17 2EFX NFA 4.56274
18 5NC1 NAG 5.90717
19 3I7V B4P 5.97015
20 5EOB 5QQ 6.46388
21 3IHB GLU 7.22433
22 5BUK FAD 7.98479
23 1JOC ITP 8
24 4K91 SIN 8.36502
25 2VGK REZ 10.2662
26 3NOJ PYR 13.0252
27 5TVF PUT 21.1765
28 4OKE AMP 23.2143
Pocket No.: 6; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 54
This union binding pocket(no: 6) in the query (biounit: 4de3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 5YLT C7N 0.760456
3 5YLT SFG 0.760456
4 3UST FAD 1.52091
5 1NP7 FAD 1.90114
6 6C7D EOJ 2.28137
7 5IXG OTP 2.36686
8 3SAO DBH 2.5
9 2OBD 2OB 2.6616
10 1XPM HMG 2.6616
11 1XPM CAA 2.6616
12 1XPK HMG 2.6616
13 1XPK CAA 2.6616
14 5C2H 4PX 3.04183
15 6DEN TP9 3.04183
16 6DEN G8A 3.04183
17 6DEN FAD 3.04183
18 4LOO SB4 3.42205
19 2QCX PF1 3.80228
20 1K0E TRP 3.80228
21 3SFI 3SF 3.81356
22 1JQ9 PHE LEU SER TYR LYS 4.13223
23 6CE2 SVR 4.13223
24 1YSL COA 4.18251
25 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 4.45344
26 1T0S BML 4.94297
27 5A4W QCT 5.18868
28 4X7R NTO 5.32319
29 4X7R UDP 5.32319
30 4X7R 3YW 5.32319
31 2Q4X HMH 5.88235
32 6CC0 EWM 5.90717
33 1OX5 1PR 6.08365
34 2GJ5 VD3 6.17284
35 4YBN FAD 6.69643
36 1LLU NAD 6.84411
37 3IS2 FAD 7.14286
38 1XVB BHL 7.60456
39 1MI3 NAD 7.60456
40 5ODY 9SK 7.97101
41 4NG2 OHN 8.69565
42 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 8.7156
43 5X1M DHB 9.12547
44 5X1M THG 9.12547
45 5LXT ACP 9.12547
46 5W4W 9WG 9.12547
47 6D6L FY4 9.41177
48 2J4D FAD 14.4487
49 1T9D P25 16.3498
50 1T9D FAD 16.3498
51 1T9D 1MM 16.3498
52 1T9D PYD 16.3498
53 5WKC FAD 16.3498
54 2F5Z FAD 28.125
Pocket No.: 7; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 4de3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1I0B PEL 3.80228
2 1C3X 8IG 4.94297
3 3QFA FAD 7.22433
4 1QM5 GLC GLC GLC PO4 SGC GLC 9.12547
Pocket No.: 8; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1VL8 NAP 17.1103
Pocket No.: 9; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 118
This union binding pocket(no: 9) in the query (biounit: 4de3.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5N53 8NB None
2 2ALG HP6 None
3 2ALG DAO None
4 3GDH SAH 1.65975
5 2ZCQ B65 1.90114
6 1SOW NAD 1.90114
7 3AB1 FAD 1.90114
8 5TS5 FAD 1.90114
9 1REO FAD 1.90114
10 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 1.90114
11 1QXO FMN 1.90114
12 4X6F 3XU 2.28137
13 4B7X NAP 2.28137
14 5I7A 68Q 2.28137
15 1KEV NDP 2.28137
16 1JQI FAD 2.28137
17 3WQD PLP 999 2.28137
18 3ABI NAD 2.28137
19 4XSU GLC 2.28137
20 4XSU UDP 2.28137
21 3P5P A3C 2.28137
22 3C3Y SAH 2.53165
23 3ZFD ANP 2.6616
24 4ZG4 VO4 ADP 2.6616
25 1B8O IMH 2.6616
26 1NJJ ORX 2.6616
27 3IQE F42 2.6616
28 3IQE H4M 2.6616
29 3M89 GSP 2.6616
30 3H8V ATP 2.73973
31 4KBS PX2 2.7907
32 5J60 FAD 3.04183
33 3OV6 MK0 3.04183
34 1LTH NAD 3.04183
35 1EGD FAD 3.04183
36 6BS6 GLC GLC GLC GLC GLC GLC GLC 3.04183
37 2D3S TNR 3.30579
38 5I0H ADP BEF 3.42205
39 1N20 3AG 3.42205
40 3FC4 EDO 3.42205
41 1E6E FAD 3.42205
42 4MIG G3F 3.42205
43 1L3I SAH 3.64583
44 3V66 D3A 3.80228
45 4Y9J UCC 3.80228
46 4Y9J FAD 3.80228
47 3RFV NAI 3.80228
48 3RFV 15L 3.80228
49 2F69 SAH 3.83142
50 4J8O SAH 3.83142
51 3M54 SAH 3.83142
52 5OFW 9TW 4.03587
53 3A2Y TS5 4.06091
54 4YV5 SVR 4.09836
55 3BOS CDP 4.13223
56 4PLT NAI 4.18251
57 4L2I FAD 4.18251
58 3UMV FAD 4.18251
59 4B4D FAD 4.19847
60 1H0A I3P 4.43038
61 5CXI 5TW 4.4335
62 4FHT DHB 4.4586
63 4EHU ANP 4.56274
64 4YKG FAD 4.56274
65 5JCA FAD 4.56274
66 3GFB NAD 4.56274
67 2YVJ FAD 4.58716
68 1Q5H DUD 4.7619
69 4QVX 3CQ 4.79042
70 3X0V FAD 4.94297
71 2RHW C0E 4.94297
72 3RET PYR 4.9505
73 3RET SAL 4.9505
74 3QKD HI0 4.97238
75 1KHT AMP 5.20833
76 1JNR FAD 5.33333
77 3ZLR X0B 5.6962
78 5LYH 7B8 5.69948
79 1MZC FPP 5.70342
80 1MZC BNE 5.70342
81 1C1X NAD 5.70342
82 5CAE SIN 5.70342
83 5CAE COA 5.70342
84 5NUE NAD 5.70342
85 1BXG NAD 5.70342
86 2NU8 COA 5.70342
87 6C28 WCA 5.91398
88 1QK3 5GP 6.00858
89 3RO7 TDR 6.08365
90 4ZOH MCN 6.08365
91 4RQU NAD 6.46388
92 2CVQ NDP 6.72783
93 1KNR FAD 6.84411
94 4I3V NAD 7.22433
95 5JGA 6KC 7.22433
96 3WQQ IB3 7.60456
97 3WQQ NDP 7.60456
98 1EFV AMP 7.60456
99 1EFV FAD 7.60456
100 2EAE FUL 7.60456
101 4W4S B29 7.60456
102 4WN5 MVC 7.82609
103 6FP4 FAD 7.85953
104 6CEN SAM 9.21053
105 3D78 NBB 9.2437
106 1KZN CBN 9.26829
107 5Y6Q MCN 9.39394
108 1C4Q GLA GAL BGC 10.1449
109 3N2S FMN 10.8434
110 6GL8 F3Q 13.9535
111 5XDT GDP 14.4487
112 5ZCO TGL 15.2941
113 5Z84 TGL 15.2941
114 2DYR TGL 15.2941
115 1JG3 VAL TYR PRO IAS HIS ALA 18.2509
116 3KV8 FAH 20.1439
117 2YC5 6BC 20.614
118 5UKL SIX 32.2581
Pocket No.: 10; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 24
This union binding pocket(no: 10) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1DL5 SAH 1.52091
2 4A62 ANP 2.6616
3 2QIA U20 2.67176
4 2WOR 2AN 3
5 5CUQ NSC 3.04183
6 6F97 FAD 3.42205
7 3NRR NAP 3.80228
8 1YQZ FAD 3.80228
9 4BGB ADP 3.80228
10 5O3Q CMP 4.16667
11 3EYA FAD 4.18251
12 5K8C NAD 4.18251
13 1GTE FAD 4.56274
14 5YSS NAD 5.07812
15 2AGD UDH 5.32319
16 2AGD NAG MAN BMA 5.32319
17 3AD8 FAD 6.06061
18 3AD8 PYC 6.06061
19 4IPE ANP 7.22433
20 1YRO GDU 8.13008
21 4UTG ANP 8.36502
22 1D4O NAP 10.3261
23 5XDT MB3 14.4487
24 3RS8 APR 26.2357
Pocket No.: 11; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found with APoc: 16
This union binding pocket(no: 11) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2X1L ADN 1.90114
2 6FBA D48 1.90114
3 4M73 M72 1.90114
4 4M73 SAH 1.90114
5 3DWB RDF 2.28137
6 4Y30 SAH 3.04183
7 3QT6 2P0 3.42205
8 1HYH NAD 3.42205
9 4MFL MFK 3.80228
10 3HLX PQQ 5.03876
11 4O1M NAD 5.32319
12 3STK PLM 7.57576
13 4R81 FMN 7.76699
14 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 10.6464
15 2FV5 541 14.5594
16 2WPF FAD 18.6312
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