Receptor
PDB id Resolution Class Description Source Keywords
1DLG 1.9 Å EC: 2.5.1.7 CRYSTAL STRUCTURE OF THE C115S ENTEROBACTER CLOACAE MURA IN LIGANDED STATE ENTEROBACTER CLOACAE INSIDE-OUT ALPHA/BETA BARREL TRANSFERASE
Ref.: ROLE OF THE LOOP CONTAINING RESIDUE 115 IN THE INDU MECHANISM OF THE BACTERIAL CELL WALL BIOSYNTHETIC E MURA. BIOCHEMISTRY V. 39 2164 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAI A:1424;
B:1420;
B:1422;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
100.182 C6 H14 N C1CCC...
PO4 A:1500;
A:1502;
A:1503;
B:1501;
B:1504;
B:1506;
B:1507;
B:1508;
B:1509;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EYN 1.7 Å EC: 2.5.1.7 STRUCTURE OF MURA LIGANDED WITH THE EXTRINSIC FLUORESCENCE P ENTEROBACTER CLOACAE INSIDE-OUT ALPHA-BETA BARREL; L-ISOASPARTATE IN POSITION 67TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF THE FLUORES PROBE 8-ANILINO-1-NAPHTHALENE SULFONATE (ANS) WITH ANTIBIOTIC TARGET MURA. PROC.NATL.ACAD.SCI.USA V. 97 6345 2000
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DLG - HAI C6 H14 N C1CCC(CC1)....
2 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
7 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
8 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
9 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
11 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
13 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1DLG - HAI C6 H14 N C1CCC(CC1)....
5 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
11 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
13 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
14 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
15 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
17 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3ZH4 - FLC C6 H5 O7 C(C(=O)[O-....
5 1DLG - HAI C6 H14 N C1CCC(CC1)....
6 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
10 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
11 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
13 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
14 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
15 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
17 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
18 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
19 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HAI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HAI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HAI; Similar ligands found: 629
No: Ligand Similarity coefficient
1 MBN 1.0000
2 A2Q 1.0000
3 CXL 1.0000
4 WOT 1.0000
5 LGA 1.0000
6 9PO 1.0000
7 HVK 1.0000
8 HRZ 1.0000
9 TTO 1.0000
10 2AP 1.0000
11 IPH 1.0000
12 GXE 1.0000
13 V1L 1.0000
14 8CL 1.0000
15 2IM 1.0000
16 3AP 1.0000
17 4AP 1.0000
18 CYH 0.9990
19 93B 0.9979
20 L60 0.9959
21 ATQ 0.9958
22 HHN 0.9954
23 PIH 0.9935
24 BAQ 0.9932
25 CEJ 0.9884
26 MB3 0.9879
27 HGW 0.9860
28 AMT 0.9859
29 26D 0.9850
30 3MT 0.9850
31 KSW 0.9847
32 URA 0.9842
33 ICC 0.9822
34 CRS 0.9799
35 ECE 0.9796
36 GBL 0.9784
37 SYN 0.9783
38 HTS 0.9782
39 RCO 0.9777
40 7EX 0.9773
41 HBX 0.9771
42 MZY 0.9768
43 ABN 0.9765
44 282 0.9754
45 FPN 0.9743
46 24T 0.9741
47 LG3 0.9740
48 4CH 0.9737
49 NBE 0.9730
50 2CH 0.9729
51 MMZ 0.9726
52 HQE 0.9724
53 3CH 0.9722
54 8GF 0.9722
55 PLQ 0.9721
56 CYT 0.9721
57 PCR 0.9716
58 CIG 0.9715
59 LG4 0.9712
60 2KT 0.9707
61 BVF 0.9705
62 PYF 0.9697
63 LG5 0.9697
64 DA1 0.9697
65 1CB 0.9696
66 HGQ 0.9695
67 M3T 0.9693
68 PXY 0.9673
69 25T 0.9672
70 MLA 0.9671
71 BEW 0.9671
72 4H2 0.9668
73 HPY 0.9663
74 4JU 0.9662
75 2MH 0.9662
76 NVI 0.9661
77 3TR 0.9660
78 938 0.9660
79 25R 0.9659
80 4HS 0.9654
81 6X8 0.9653
82 MLI 0.9651
83 1MR 0.9650
84 5MP 0.9649
85 PY7 0.9648
86 BML 0.9646
87 E60 0.9644
88 HEW 0.9643
89 AMC 0.9643
90 6SP 0.9641
91 HYN 0.9641
92 1DH 0.9638
93 MR3 0.9637
94 B3R 0.9636
95 IDH 0.9634
96 BVC 0.9633
97 FPI 0.9622
98 4JN 0.9619
99 4MZ 0.9614
100 DXX 0.9613
101 2MZ 0.9608
102 APY 0.9601
103 1MZ 0.9594
104 HOW 0.9594
105 3ZQ 0.9590
106 PYJ 0.9586
107 DTI 0.9586
108 URF 0.9584
109 TMZ 0.9580
110 DUC 0.9579
111 4DX 0.9576
112 9CL 0.9575
113 HSL 0.9575
114 KG7 0.9569
115 5KX 0.9568
116 IOL 0.9566
117 TMT 0.9566
118 JZ6 0.9566
119 J1Z 0.9555
120 H3M 0.9551
121 1MC 0.9551
122 3ZS 0.9551
123 284 0.9548
124 JZ3 0.9548
125 B24 0.9545
126 TDR 0.9545
127 ES3 0.9539
128 2AI 0.9539
129 3PY 0.9534
130 XIX 0.9533
131 BYZ 0.9530
132 PYG 0.9525
133 RP7 0.9524
134 4HO 0.9521
135 HHQ 0.9516
136 4XX 0.9505
137 XYD 0.9497
138 WBU 0.9493
139 B20 0.9492
140 BNZ 0.9491
141 92Z 0.9490
142 QOS 0.9486
143 HVQ 0.9485
144 PYZ 0.9480
145 OXM 0.9479
146 8LG 0.9477
147 PYR 0.9477
148 MCT 0.9473
149 R8A 0.9472
150 ICP 0.9470
151 PYD 0.9470
152 2AC 0.9469
153 NK 0.9464
154 MZ0 0.9463
155 MAK 0.9458
156 PRI 0.9455
157 BVG 0.9454
158 FLM 0.9454
159 1AN 0.9454
160 A1U 0.9452
161 FP2 0.9451
162 3FA 0.9451
163 2MY 0.9450
164 4CL 0.9450
165 XBZ 0.9449
166 4ZE 0.9446
167 MWM 0.9446
168 275 0.9443
169 2AF 0.9443
170 CAQ 0.9441
171 34A 0.9441
172 2C9 0.9439
173 GMN 0.9439
174 PHZ 0.9437
175 DGY 0.9432
176 03W 0.9432
177 0R0 0.9432
178 4JJ 0.9430
179 HIU 0.9430
180 SMB 0.9427
181 27Y 0.9426
182 SER 0.9424
183 0PY 0.9424
184 MLM 0.9423
185 JZ2 0.9423
186 L89 0.9423
187 MBD 0.9419
188 TH0 0.9418
189 76X 0.9418
190 4JP 0.9414
191 HUI 0.9413
192 93Q 0.9410
193 BR9 0.9406
194 XAP 0.9405
195 2RA 0.9405
196 2MP 0.9405
197 5MH 0.9404
198 DUB 0.9402
199 DSN 0.9399
200 GVH 0.9399
201 285 0.9398
202 0CT 0.9397
203 IND 0.9397
204 OXE 0.9397
205 0R1 0.9394
206 BZI 0.9390
207 1AC 0.9389
208 DEN 0.9389
209 2YU 0.9389
210 A3B 0.9389
211 DBB 0.9389
212 6MH 0.9387
213 LZ1 0.9386
214 DMG 0.9386
215 FFP 0.9383
216 3MC 0.9383
217 ABA 0.9381
218 OXL 0.9380
219 23W 0.9380
220 43M 0.9380
221 2CM 0.9380
222 TM4 0.9380
223 MPI 0.9378
224 MWJ 0.9376
225 5UC 0.9373
226 BZF 0.9372
227 BU4 0.9371
228 HT4 0.9370
229 280 0.9362
230 DE2 0.9361
231 TM7 0.9361
232 40O 0.9360
233 IDM 0.9356
234 C5J 0.9351
235 3OH 0.9350
236 3CE 0.9348
237 5JC 0.9346
238 6UA 0.9343
239 286 0.9340
240 3MH 0.9339
241 OXD 0.9331
242 4AX 0.9330
243 SSN 0.9328
244 TAY 0.9325
245 THR 0.9325
246 DMI 0.9325
247 39J 0.9325
248 FPY 0.9316
249 LAC 0.9315
250 278 0.9310
251 CYS 0.9302
252 XYS 0.9300
253 ALO 0.9292
254 DCY 0.9291
255 C2N 0.9287
256 WDL 0.9286
257 P1R 0.9286
258 Y8I 0.9285
259 4JO 0.9284
260 9X7 0.9283
261 GOL 0.9282
262 HBA 0.9280
263 JZ1 0.9277
264 DAB 0.9275
265 JZ0 0.9273
266 JZ9 0.9271
267 YAN 0.9260
268 94N 0.9259
269 XYP 0.9257
270 AX2 0.9256
271 0TR 0.9254
272 MRY 0.9252
273 KIV 0.9252
274 TLD 0.9252
275 13X 0.9251
276 3AY 0.9250
277 2PC 0.9248
278 R2B 0.9243
279 R1X 0.9243
280 5ZE 0.9240
281 BP9 0.9233
282 2OP 0.9231
283 PRO 0.9231
284 IMR 0.9229
285 BEZ 0.9228
286 GBD 0.9224
287 2ZX 0.9224
288 SGL 0.9222
289 2EZ 0.9221
290 OHG 0.9221
291 IUR 0.9218
292 BUO 0.9215
293 BEN 0.9215
294 7CZ 0.9213
295 GOA 0.9209
296 1XX 0.9208
297 PYM 0.9207
298 NBZ 0.9207
299 SIN 0.9206
300 SMV 0.9202
301 NCA 0.9200
302 6PC 0.9199
303 GXV 0.9197
304 AAE 0.9196
305 FW5 0.9195
306 NIO 0.9194
307 JBN 0.9191
308 5AN 0.9188
309 VAL 0.9188
310 PZA 0.9188
311 AC0 0.9184
312 OXQ 0.9183
313 1AB 0.9179
314 4VP 0.9174
315 ERH 0.9168
316 BAM 0.9164
317 DAL 0.9163
318 265 0.9161
319 QSC 0.9160
320 GAG 0.9160
321 NCM 0.9159
322 EDG 0.9156
323 1PT 0.9154
324 HSE 0.9154
325 BR8 0.9153
326 MLT 0.9151
327 MEU 0.9148
328 HGY 0.9148
329 PPF 0.9148
330 P2D 0.9143
331 TFB 0.9141
332 5AC 0.9138
333 192 0.9137
334 ITU 0.9128
335 FOA 0.9127
336 UNU 0.9125
337 23A 0.9123
338 YCP 0.9121
339 DPR 0.9121
340 3BB 0.9120
341 TZC 0.9116
342 TCZ 0.9115
343 ALA 0.9115
344 O7U 0.9114
345 GLY 0.9113
346 YHO 0.9112
347 LER 0.9110
348 PYC 0.9110
349 JIF 0.9110
350 273 0.9109
351 M58 0.9109
352 JZ5 0.9109
353 TP5 0.9107
354 BAL 0.9102
355 C21 0.9101
356 MMU 0.9100
357 SAR 0.9098
358 HY3 0.9096
359 BUA 0.9096
360 SS2 0.9094
361 2HA 0.9094
362 NTN 0.9092
363 VGL 0.9091
364 PBC 0.9086
365 SS1 0.9085
366 FAH 0.9083
367 LDU 0.9082
368 H8N 0.9081
369 MZG 0.9080
370 FBA 0.9079
371 NEQ 0.9078
372 C2A 0.9074
373 HPA 0.9073
374 CHT 0.9071
375 2HE 0.9071
376 60P 0.9070
377 NAK 0.9070
378 T2C 0.9069
379 HBS 0.9068
380 4JL 0.9064
381 HLT 0.9062
382 DTL 0.9057
383 MZW 0.9055
384 BUQ 0.9049
385 ADE 0.9048
386 NIE 0.9043
387 MAE 0.9040
388 HAE 0.9040
389 PRS 0.9038
390 C2B 0.9033
391 P3K 0.9033
392 RSF 0.9032
393 ALQ 0.9030
394 1SP 0.9028
395 AOA 0.9027
396 7MH 0.9027
397 HBR 0.9026
398 BAE 0.9025
399 F3V 0.9025
400 AKB 0.9024
401 GLV 0.9023
402 BTE 0.9022
403 5Y9 0.9021
404 7HP 0.9018
405 2DR 0.9010
406 BMD 0.9010
407 LMR 0.9009
408 RIP 0.9009
409 PPI 0.9007
410 10L 0.8999
411 3GR 0.8998
412 9DA 0.8996
413 M2H 0.8994
414 ARA 0.8993
415 SAL 0.8993
416 T6C 0.8993
417 9HX 0.8990
418 NIS 0.8989
419 BNS 0.8988
420 4JM 0.8987
421 BE2 0.8983
422 F81 0.8981
423 IFM 0.8980
424 7WA 0.8979
425 9YL 0.8979
426 0MK 0.8978
427 JZ7 0.8977
428 D2P 0.8975
429 ASP 0.8974
430 1DU 0.8974
431 OXZ 0.8974
432 R3W 0.8970
433 GIF 0.8969
434 3U4 0.8967
435 AZF 0.8967
436 DFB 0.8962
437 OAA 0.8959
438 HDA 0.8959
439 AGK 0.8956
440 LXC 0.8951
441 PAE 0.8949
442 69O 0.8946
443 HCS 0.8945
444 6MP 0.8944
445 IT2 0.8942
446 BP1 0.8940
447 VNJ 0.8935
448 ES4 0.8931
449 270 0.8929
450 9TY 0.8925
451 FYU 0.8924
452 ARB 0.8924
453 CP 0.8924
454 NVA 0.8924
455 4SV 0.8923
456 RIB 0.8923
457 SLP 0.8919
458 ES6 0.8918
459 3SK 0.8914
460 AKR 0.8914
461 PHB 0.8910
462 MRZ 0.8909
463 SEJ 0.8906
464 64K 0.8902
465 PM6 0.8895
466 BZX 0.8894
467 KOJ 0.8892
468 DFU 0.8891
469 F50 0.8891
470 DCD 0.8888
471 DTU 0.8886
472 3HL 0.8883
473 AHR 0.8879
474 61G 0.8878
475 1WD 0.8878
476 3Z7 0.8878
477 MTG 0.8875
478 98J 0.8874
479 3XX 0.8874
480 JFD 0.8874
481 RSO 0.8873
482 CRN 0.8872
483 TZE 0.8870
484 BUB 0.8868
485 AX7 0.8867
486 FAN 0.8861
487 FUC 0.8858
488 3HR 0.8858
489 ASN 0.8857
490 FLA 0.8857
491 2MI 0.8857
492 ABE 0.8856
493 HMH 0.8855
494 TBP 0.8853
495 CIZ 0.8850
496 4XR 0.8847
497 ITN 0.8847
498 HVB 0.8846
499 Z6J 0.8845
500 ABV 0.8841
501 IQ0 0.8840
502 FUB 0.8840
503 4ZC 0.8839
504 2A7 0.8839
505 ATO 0.8839
506 CSS 0.8839
507 JKE 0.8837
508 CXF 0.8831
509 HSM 0.8831
510 261 0.8831
511 HZP 0.8831
512 AGU 0.8827
513 YTB 0.8826
514 JAB 0.8826
515 6HQ 0.8823
516 FCA 0.8822
517 2XX 0.8822
518 IP0 0.8822
519 HX3 0.8821
520 ZZT 0.8817
521 QFH 0.8817
522 CEE 0.8817
523 51F 0.8808
524 IVA 0.8807
525 PEL 0.8807
526 KYD 0.8806
527 FUF 0.8806
528 9A4 0.8803
529 8NY 0.8799
530 FUL 0.8796
531 271 0.8796
532 HY1 0.8794
533 5H1 0.8793
534 PCA 0.8790
535 ALF 0.8789
536 ILE 0.8786
537 POA 0.8786
538 9EW 0.8785
539 F05 0.8784
540 BXA 0.8780
541 TF4 0.8779
542 TSZ 0.8777
543 FJO 0.8774
544 NSP 0.8772
545 PEA 0.8771
546 14O 0.8771
547 NMJ 0.8766
548 24B 0.8764
549 FCN 0.8757
550 8H8 0.8753
551 VAH 0.8753
552 RUU 0.8753
553 ICN 0.8748
554 TB6 0.8746
555 3NT 0.8746
556 H76 0.8745
557 S76 0.8743
558 PUT 0.8741
559 MSF 0.8737
560 HMU 0.8736
561 40E 0.8735
562 SVN 0.8735
563 260 0.8733
564 URP 0.8733
565 TAU 0.8731
566 2CK 0.8730
567 53C 0.8728
568 FP1 0.8725
569 DAS 0.8725
570 TH7 0.8722
571 HV2 0.8721
572 ODV 0.8719
573 BDR 0.8717
574 DTT 0.8713
575 3CL 0.8708
576 14J 0.8706
577 GAB 0.8701
578 AUD 0.8698
579 KPL 0.8692
580 32O 0.8690
581 PAF 0.8686
582 8EZ 0.8685
583 HYP 0.8683
584 PAV 0.8681
585 ZZ3 0.8676
586 Z82 0.8673
587 3HB 0.8667
588 1DW 0.8662
589 NPO 0.8662
590 OVV 0.8660
591 3OC 0.8655
592 MGX 0.8654
593 IHG 0.8650
594 3V4 0.8641
595 J3K 0.8637
596 6M4 0.8636
597 PTO 0.8635
598 UY7 0.8631
599 TAR 0.8626
600 3BZ 0.8625
601 2LP 0.8622
602 FQI 0.8618
603 7VD 0.8617
604 2A3 0.8606
605 Q88 0.8604
606 PBE 0.8602
607 S0H 0.8594
608 150 0.8592
609 DMJ 0.8589
610 G2F 0.8586
611 1LN 0.8582
612 3F0 0.8574
613 6F0 0.8571
614 2A1 0.8568
615 4MA 0.8565
616 MAN 0.8565
617 PAB 0.8565
618 AC6 0.8565
619 GRE 0.8564
620 2CQ 0.8561
621 45C 0.8560
622 3M0 0.8556
623 DGJ 0.8552
624 PBZ 0.8547
625 XPO 0.8545
626 NOJ 0.8544
627 3HA 0.8541
628 URQ 0.8540
629 DBH 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EYN; Ligand: 2AN; 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: 1eyn.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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