Receptor
PDB id Resolution Class Description Source Keywords
4KPZ 2.09 Å EC: 2.-.-.- HIN GLMU BOUND TO A SMALL MOLECULE FRAGMENT HAEMOPHILUS INFLUENZAE BETA HELIX CELL WALL BIOSYNTHESIS TRANSFERASE
Ref.: RATIONAL DESIGN OF INHIBITORS OF THE BACTERIAL CELL SYNTHETIC ENZYME GLMU USING VIRTUAL SCREENING AND LEAD-HOPPING. BIOORG.MED.CHEM. V. 22 6256 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:510;
A:511;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:505;
A:504;
A:507;
A:506;
A:503;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
1SF A:501;
Valid;
none;
submit data
235.196 C10 H9 N3 O4 c1cc(...
MG A:509;
A:508;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.-.-.- HIN GLMU BOUND TO WG578 HAEMOPHILUS INFLUENZAE BETA HELIX CELL WALL BIOSYNTHESIS SMALL MOLECULE FRAGMENTTRANSFERASE
Ref.: RATIONAL DESIGN OF INHIBITORS OF THE BACTERIAL CELL SYNTHETIC ENZYME GLMU USING VIRTUAL SCREENING AND LEAD-HOPPING. BIOORG.MED.CHEM. V. 22 6256 2014
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
3 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
4 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
5 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
7 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
8 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
9 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
10 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
11 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
4 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
5 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
6 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
8 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
9 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
10 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
11 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
12 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
13 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AA7 ic50 = 2 uM R82 C19 H22 N2 O5 S C[C@@H]1Cc....
2 3TWD ic50 = 0.018 uM GOB C24 H25 N3 O7 S COc1cc(c(c....
3 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
6 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
7 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
8 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
10 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
11 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
12 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
13 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
14 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
15 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
18 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
19 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
20 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
21 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
22 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
23 3DJ4 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
24 4G87 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
25 6GE9 Kd = 250 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1SF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1SF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1SF; Similar ligands found: 555
No: Ligand Similarity coefficient
1 1FL 0.9694
2 WVV 0.9634
3 AUV 0.9610
4 3CA 0.9560
5 JSX 0.9550
6 TCL 0.9517
7 S1D 0.9505
8 VBC 0.9502
9 5FL 0.9475
10 FCD 0.9467
11 U4J 0.9460
12 D1Y 0.9458
13 FHI 0.9435
14 272 0.9422
15 1ER 0.9422
16 KCH 0.9419
17 5F8 0.9410
18 ENG 0.9405
19 28A 0.9403
20 Q4G 0.9401
21 EAJ 0.9400
22 AVA 0.9399
23 MEX 0.9392
24 TI7 0.9373
25 27M 0.9355
26 X29 0.9349
27 BXZ 0.9341
28 X6P 0.9340
29 1AJ 0.9336
30 0K7 0.9336
31 A05 0.9314
32 PQT 0.9313
33 YE6 0.9305
34 H7S 0.9305
35 B2T 0.9300
36 9CE 0.9294
37 AWE 0.9294
38 EQA 0.9287
39 A9B 0.9280
40 9FG 0.9279
41 3GV 0.9273
42 5C1 0.9268
43 HH6 0.9264
44 1HP 0.9258
45 JFS 0.9249
46 IQQ 0.9247
47 1XS 0.9245
48 BVS 0.9241
49 RVE 0.9225
50 B21 0.9219
51 5F5 0.9218
52 BBY 0.9214
53 TVZ 0.9213
54 FC2 0.9210
55 NIR 0.9208
56 28B 0.9201
57 L5D 0.9200
58 49P 0.9200
59 TCC 0.9197
60 CTN 0.9194
61 2D2 0.9190
62 A5H 0.9186
63 LVY 0.9185
64 IDZ 0.9184
65 20D 0.9181
66 4GU 0.9179
67 LFQ 0.9176
68 SSY 0.9175
69 4AU 0.9174
70 DUR 0.9172
71 5P3 0.9169
72 4EU 0.9164
73 K48 0.9154
74 5B2 0.9153
75 1V1 0.9149
76 L1T 0.9145
77 7L4 0.9138
78 0LO 0.9132
79 5E5 0.9129
80 A73 0.9128
81 79W 0.9126
82 Q2S 0.9125
83 92G 0.9123
84 XEV 0.9119
85 VM1 0.9119
86 RGK 0.9119
87 4ZF 0.9117
88 XI7 0.9116
89 URI 0.9112
90 0FR 0.9107
91 CK2 0.9107
92 NOS 0.9107
93 LL1 0.9104
94 MZR 0.9102
95 G14 0.9100
96 NKI 0.9098
97 KWB 0.9098
98 SZ5 0.9097
99 WCU 0.9093
100 TVC 0.9092
101 ADN 0.9088
102 Q0K 0.9088
103 DFL 0.9084
104 JF8 0.9082
105 3F4 0.9080
106 4FF 0.9080
107 DXK 0.9074
108 DBE 0.9073
109 4NR 0.9070
110 BRY 0.9066
111 XYP XYP 0.9056
112 EF2 0.9051
113 IXM 0.9051
114 2GD 0.9049
115 3D8 0.9047
116 WLH 0.9043
117 PUE 0.9040
118 E9S 0.9040
119 5VU 0.9037
120 PUR 0.9037
121 5JT 0.9036
122 CJB 0.9036
123 IQW 0.9027
124 0DF 0.9025
125 DKX 0.9024
126 9UL 0.9024
127 E9L 0.9023
128 Y3J 0.9022
129 ZZA 0.9022
130 8UY 0.9021
131 GZV 0.9015
132 Q92 0.9012
133 THU 0.9011
134 DKZ 0.9007
135 25F 0.9003
136 P4L 0.9002
137 FMQ 0.8996
138 6J9 0.8994
139 TJM 0.8993
140 EWG 0.8993
141 TIA 0.8992
142 3AD 0.8991
143 C53 0.8991
144 AD3 0.8991
145 3SU 0.8989
146 WDW 0.8986
147 PIQ 0.8986
148 F40 0.8985
149 JCZ 0.8984
150 KW7 0.8983
151 QKU 0.8983
152 DK4 0.8983
153 ZME 0.8982
154 4K2 0.8981
155 THM 0.8981
156 5O6 0.8980
157 VAO 0.8979
158 ODK 0.8979
159 ZEA 0.8977
160 1ZC 0.8974
161 NQ7 0.8972
162 R9G 0.8972
163 G30 0.8972
164 H4B 0.8970
165 CDJ 0.8970
166 H2W 0.8970
167 TRP 0.8970
168 GPK 0.8969
169 KYN 0.8968
170 VT3 0.8968
171 7VF 0.8967
172 L2K 0.8962
173 XDL XYP 0.8962
174 X11 0.8957
175 B23 0.8951
176 3D1 0.8947
177 W8L 0.8947
178 3C5 0.8944
179 ID8 0.8943
180 5NN 0.8942
181 6QT 0.8942
182 2JX 0.8940
183 36Z 0.8939
184 XIF XYP 0.8937
185 Z15 0.8936
186 XYP XIF 0.8935
187 MIL 0.8932
188 ERZ 0.8932
189 WOE 0.8931
190 0OY 0.8931
191 7G1 0.8930
192 FT6 0.8929
193 6J3 0.8928
194 4G2 0.8924
195 XDK 0.8923
196 90G 0.8923
197 Y70 0.8920
198 A63 0.8919
199 GPQ 0.8919
200 833 0.8916
201 6DQ 0.8916
202 FHV 0.8913
203 XDN XYP 0.8913
204 MQR 0.8912
205 M3W 0.8912
206 GXD 0.8910
207 S46 0.8909
208 KU1 0.8909
209 ARJ 0.8909
210 3WJ 0.8908
211 0QV 0.8906
212 C4F 0.8905
213 GPU 0.8904
214 08C 0.8904
215 AJ4 0.8902
216 AJ1 0.8900
217 5ZM 0.8899
218 3GX 0.8898
219 ZSP 0.8897
220 NWD 0.8891
221 XYP XDN 0.8891
222 NIY 0.8891
223 CC5 0.8890
224 EMU 0.8889
225 C4E 0.8889
226 BGU 0.8887
227 KP2 0.8887
228 78Y 0.8886
229 A7K 0.8885
230 0UL 0.8885
231 PZX 0.8885
232 NAL 0.8881
233 5H6 0.8881
234 SOV 0.8881
235 JMG 0.8881
236 HMZ 0.8879
237 Q5M 0.8879
238 BHS 0.8878
239 GVI 0.8878
240 A7Q 0.8877
241 PRH 0.8875
242 HPR 0.8875
243 5M2 0.8874
244 5GV 0.8873
245 UN3 0.8872
246 U13 0.8872
247 Z57 0.8871
248 OCZ 0.8870
249 KLE 0.8870
250 LI7 0.8870
251 6C8 0.8869
252 LR2 0.8865
253 6EL 0.8865
254 C0Y 0.8864
255 RKV 0.8864
256 DDC 0.8860
257 2QU 0.8860
258 BIO 0.8860
259 LVB 0.8860
260 1V4 0.8858
261 XIL 0.8858
262 6HO 0.8856
263 FCW 0.8856
264 AVX 0.8856
265 NEU 0.8855
266 42R 0.8855
267 50C 0.8854
268 6MW 0.8854
269 VJJ 0.8853
270 7AP 0.8852
271 H75 0.8852
272 C0W 0.8852
273 6ZX 0.8852
274 1UZ 0.8851
275 5F1 0.8851
276 47V 0.8851
277 2PK 0.8849
278 CC6 0.8849
279 BP7 0.8847
280 7ZL 0.8846
281 3TC 0.8846
282 7ZO 0.8845
283 5AD 0.8842
284 2QV 0.8842
285 0NX 0.8841
286 5N5 0.8840
287 91F 0.8840
288 LWS 0.8839
289 U2Z 0.8838
290 TLF 0.8838
291 NE1 0.8838
292 D1G 0.8837
293 5FD 0.8836
294 NZ4 0.8835
295 UN9 0.8834
296 AV4 0.8832
297 H2B 0.8832
298 CJZ 0.8832
299 IPJ 0.8830
300 AZZ 0.8829
301 GXG 0.8829
302 RK4 0.8827
303 EQW 0.8827
304 6DE 0.8824
305 2UV 0.8821
306 092 0.8820
307 NOC 0.8818
308 78U 0.8817
309 A4N 0.8817
310 BZE 0.8815
311 F18 0.8813
312 ZRK 0.8812
313 D3G 0.8811
314 7G2 0.8811
315 2GQ 0.8811
316 96Z 0.8808
317 5V7 0.8807
318 VCE 0.8807
319 BNY 0.8806
320 6H2 0.8805
321 BP3 0.8805
322 DBS 0.8805
323 9FH 0.8804
324 XYS XYS 0.8804
325 ISC 0.8804
326 6JO 0.8803
327 1KN 0.8802
328 PFT 0.8801
329 2UD 0.8799
330 CBE 0.8799
331 TBN 0.8799
332 NNR 0.8798
333 6JM 0.8798
334 DTR 0.8796
335 F16 0.8796
336 MQS 0.8796
337 NFZ 0.8796
338 RUG 0.8794
339 15Q 0.8793
340 D64 0.8791
341 EZN 0.8786
342 4E5 0.8784
343 0OK 0.8784
344 S1C 0.8784
345 MUK 0.8783
346 OA1 0.8781
347 K80 0.8781
348 36M 0.8781
349 SOJ 0.8780
350 FBC 0.8780
351 39Z 0.8778
352 J84 0.8777
353 CK1 0.8776
354 27F 0.8776
355 PYU 0.8775
356 AYS 0.8774
357 XYS XYP 0.8773
358 3IL 0.8771
359 HBI 0.8771
360 EFX 0.8770
361 BPY 0.8770
362 F4U 0.8770
363 C2M 0.8770
364 5TO 0.8770
365 W29 0.8770
366 M3E 0.8769
367 IMH 0.8767
368 38B 0.8767
369 1Q4 0.8764
370 54E 0.8763
371 MMJ 0.8763
372 1DA 0.8760
373 MTP 0.8757
374 AMR 0.8756
375 UM3 0.8755
376 B7H 0.8755
377 EAT 0.8755
378 4AB 0.8753
379 5WW 0.8751
380 2P3 0.8751
381 RFZ 0.8751
382 57D 0.8749
383 8CC 0.8748
384 BJ4 0.8746
385 TIZ 0.8743
386 C0H 0.8742
387 AFX 0.8742
388 TQL 0.8741
389 TGW 0.8739
390 V2Z 0.8736
391 108 0.8736
392 KF5 0.8734
393 6NZ 0.8733
394 6C9 0.8733
395 LJ3 0.8733
396 U14 0.8732
397 1HR 0.8732
398 MD6 0.8730
399 MRI 0.8726
400 0DJ 0.8725
401 5S9 0.8723
402 1A7 0.8723
403 NAR 0.8723
404 H35 0.8723
405 26C 0.8722
406 AGI 0.8722
407 PF1 0.8718
408 FNT 0.8717
409 4F8 0.8717
410 MTA 0.8717
411 BQ5 0.8717
412 LTT 0.8716
413 IKY 0.8716
414 4FP 0.8716
415 RVC 0.8716
416 WSD 0.8715
417 D2G 0.8715
418 8D6 0.8714
419 S2T 0.8713
420 AZC 0.8711
421 3JC 0.8710
422 LTN 0.8710
423 AP6 0.8708
424 KWV 0.8708
425 0GA 0.8708
426 2GE 0.8708
427 DFV 0.8706
428 WV7 0.8705
429 PCQ 0.8703
430 AJ6 0.8703
431 B4O 0.8700
432 A4Q 0.8700
433 GT4 0.8699
434 DUL 0.8699
435 72G 0.8697
436 T3P 0.8697
437 4HG 0.8697
438 3WK 0.8696
439 NU3 0.8694
440 A4G 0.8694
441 FMB 0.8692
442 4L2 0.8692
443 FC3 0.8691
444 7EH 0.8689
445 VIB 0.8688
446 YE7 0.8688
447 A4D 0.8687
448 X48 0.8685
449 RPP 0.8685
450 0SY 0.8684
451 68B 0.8683
452 5DE 0.8683
453 RVD 0.8681
454 6FG 0.8681
455 H70 0.8681
456 NE2 0.8680
457 WL3 0.8679
458 J1K 0.8677
459 3VW 0.8675
460 CU8 0.8675
461 7PJ 0.8674
462 6WU 0.8673
463 7M2 0.8673
464 VM7 0.8671
465 AH6 0.8671
466 5ID 0.8669
467 Z2T 0.8669
468 GB4 0.8669
469 XYP XYS 0.8668
470 6PB 0.8668
471 DCZ 0.8667
472 5YA 0.8667
473 B2E 0.8665
474 OJ7 0.8663
475 51Y 0.8662
476 BX4 0.8659
477 6XC 0.8659
478 536 0.8658
479 Z25 0.8658
480 H4B NO 0.8653
481 JVD 0.8653
482 OLU 0.8652
483 FM2 0.8651
484 64I 0.8651
485 3CX 0.8651
486 7M5 0.8649
487 P9I 0.8648
488 1V3 0.8646
489 SGW 0.8643
490 IXG 0.8643
491 1UT 0.8642
492 RVB 0.8642
493 BP6 0.8642
494 AJD 0.8641
495 Q11 0.8641
496 5I5 0.8639
497 P2L 0.8637
498 AZY 0.8635
499 LJ4 0.8634
500 A6Z 0.8627
501 RPN 0.8624
502 AKD 0.8621
503 1V0 0.8621
504 C82 0.8619
505 JGB 0.8616
506 3Q0 0.8615
507 GAA 0.8613
508 T21 0.8612
509 90M 0.8612
510 MXD 0.8612
511 6C5 0.8611
512 L15 0.8609
513 6T5 0.8604
514 CFE 0.8603
515 9BF 0.8602
516 4GP 0.8600
517 6EN 0.8600
518 MT6 0.8598
519 3Y7 0.8597
520 ZRL 0.8596
521 5CQ 0.8596
522 FLF 0.8592
523 2TU 0.8592
524 XZ8 0.8591
525 D1M 0.8590
526 ZIP 0.8587
527 3WO 0.8587
528 2B4 0.8587
529 3WN 0.8587
530 IOP 0.8584
531 9X3 0.8583
532 7FZ 0.8581
533 ET0 0.8580
534 CX4 0.8579
535 GNR 0.8576
536 GEN 0.8576
537 38E 0.8575
538 3L1 0.8568
539 4I5 0.8566
540 QR2 0.8564
541 PBQ 0.8560
542 LU2 0.8558
543 53X 0.8556
544 A8Q 0.8556
545 2JM 0.8554
546 RSV 0.8553
547 H48 0.8552
548 DCF 0.8547
549 0DN 0.8537
550 P93 0.8536
551 LDC 0.8534
552 KOM 0.8524
553 F63 0.8518
554 M5H 0.8515
555 LRW 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQL; Ligand: 1SG; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1LVW TYD 23.3898
2 1LVW TYD 23.3898
3 1H5R THM 30.0341
4 1H5R THM 30.0341
Pocket No.: 2; Query (leader) PDB : 4KQL; Ligand: 1SG; 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: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KQL; Ligand: 1SG; 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: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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