Receptor
PDB id Resolution Class Description Source Keywords
4UMA 1.76 Å EC: 2.5.1.54 STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITORS IN COMPLEX WITH NEISSERIA MENINGITIDIS 3 DEOXY D ARABINO H EPTULOSONATE 7 PHOSPHATE SYNTHASE THE IMPORTANCE OF AC COMMODATING THE ACTIVE SITE WATER NEISSERIA MENINGITIDIS TRANSFERASE DAH7PS DAHPS AROMATIC AMINO ACIDS SHIKIMATE OXOCARBENIUM ION ENZYME INHIBITORS MENINGITIS
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITO COMPLEX WITH NEISSERIA MENINGITIDIS 3-DEOXY-D-ARABI HEPTULOSONATE 7-PHOSPHATE SYNTHASE - THE IMPORTANCE ACCOMMODATING THE ACTIVE SITE WATER. BIOORG.CHEM. V. 57 242 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GZ3 C:1351;
A:1351;
B:1351;
D:1351;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 3.9 uM
166.069 C4 H7 O5 P C/C(=...
MN C:1350;
D:1350;
A:1350;
B:1350;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UMA 1.76 Å EC: 2.5.1.54 STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITORS IN COMPLEX WITH NEISSERIA MENINGITIDIS 3 DEOXY D ARABINO H EPTULOSONATE 7 PHOSPHATE SYNTHASE THE IMPORTANCE OF AC COMMODATING THE ACTIVE SITE WATER NEISSERIA MENINGITIDIS TRANSFERASE DAH7PS DAHPS AROMATIC AMINO ACIDS SHIKIMATE OXOCARBENIUM ION ENZYME INHIBITORS MENINGITIS
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITO COMPLEX WITH NEISSERIA MENINGITIDIS 3-DEOXY-D-ARABI HEPTULOSONATE 7-PHOSPHATE SYNTHASE - THE IMPORTANCE ACCOMMODATING THE ACTIVE SITE WATER. BIOORG.CHEM. V. 57 242 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
10 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
11 5CKS Kd = 3.1 uM 52L C7 H14 N O10 P C([C@H]([C....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
10 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
11 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
12 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
13 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
14 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
15 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
16 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
17 5CKS Kd = 3.1 uM 52L C7 H14 N O10 P C([C@H]([C....
18 6AGM - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GZ3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GZ3 1 1
2 CIZ 0.423077 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: GZ3; Similar ligands found: 583
No: Ligand Similarity coefficient
1 PEP 1.0000
2 PEQ 0.9958
3 0V5 0.9881
4 3SL 0.9835
5 PPR 0.9810
6 SPV 0.9802
7 R67 0.9744
8 PGA 0.9656
9 LLQ 0.9617
10 FB2 0.9589
11 X1S 0.9576
12 ASP 0.9575
13 ASN 0.9543
14 2PG 0.9534
15 LEU 0.9525
16 PEZ 0.9521
17 PMB 0.9518
18 MLT 0.9489
19 3PP 0.9486
20 FBV 0.9485
21 AKG 0.9482
22 IOM 0.9472
23 CRN 0.9449
24 LMR 0.9447
25 OAA 0.9445
26 1SA 0.9431
27 1GP 0.9428
28 DS0 0.9427
29 DAS 0.9422
30 40E 0.9420
31 GLN 0.9419
32 AL0 0.9418
33 2RH 0.9409
34 COI 0.9408
35 FB1 0.9408
36 G3P 0.9406
37 13P 0.9399
38 3PG 0.9393
39 XSP 0.9389
40 PAH 0.9386
41 KVP 0.9385
42 SAN 0.9381
43 DGL 0.9378
44 GLU 0.9377
45 2IT 0.9377
46 GGL 0.9377
47 TEO 0.9376
48 FBS 0.9354
49 TSU 0.9340
50 HG3 0.9336
51 SVD 0.9336
52 ACH 0.9333
53 DYA 0.9330
54 PSE 0.9329
55 3LR 0.9327
56 9ON 0.9324
57 FBW 0.9321
58 GP9 0.9317
59 4J8 0.9316
60 PGH 0.9311
61 XCZ 0.9307
62 ONL 0.9301
63 HPS 0.9288
64 CMS 0.9286
65 AMS 0.9284
66 AAS 0.9284
67 UGC 0.9282
68 PIS 0.9282
69 JYD 0.9278
70 G3H 0.9277
71 ZGL 0.9271
72 SEP 0.9268
73 4NG 0.9268
74 DGN 0.9266
75 2HG 0.9263
76 GVM 0.9263
77 4SX 0.9255
78 GUA 0.9255
79 ITN 0.9254
80 LTL 0.9251
81 RHU 0.9249
82 PLU 0.9245
83 EKZ 0.9242
84 QMP 0.9241
85 OGA 0.9236
86 OSE 0.9234
87 DQY 0.9230
88 FCR 0.9227
89 8K2 0.9227
90 GPJ 0.9220
91 GPF 0.9220
92 HBU 0.9219
93 98J 0.9215
94 BNS 0.9210
95 HL5 0.9206
96 6PC 0.9206
97 S2G 0.9203
98 HPV 0.9203
99 TLA 0.9198
100 X0V 0.9194
101 NM2 0.9191
102 NM3 0.9191
103 FUM 0.9190
104 CHH 0.9186
105 NIO 0.9181
106 1DV 0.9177
107 1DQ 0.9174
108 4LR 0.9172
109 BEZ 0.9169
110 4FH 0.9162
111 HX2 0.9160
112 IP8 0.9159
113 NCA 0.9155
114 BEN 0.9152
115 0VT 0.9149
116 SRT 0.9149
117 PZA 0.9147
118 152 0.9146
119 G2H 0.9144
120 K5W 0.9144
121 B85 0.9142
122 NBZ 0.9142
123 CYX 0.9138
124 CCE 0.9135
125 BAM 0.9135
126 RSO 0.9133
127 2CO 0.9132
128 7N0 0.9132
129 DHI 0.9130
130 SS2 0.9129
131 SIN 0.9128
132 173 0.9128
133 ORN 0.9126
134 UNU 0.9126
135 HHI 0.9125
136 URO 0.9125
137 PC 0.9125
138 S0H 0.9121
139 51R 0.9118
140 MLE 0.9112
141 SYM 0.9111
142 RMN 0.9110
143 KVV 0.9109
144 CCD 0.9109
145 2AS 0.9108
146 129 0.9107
147 4MV 0.9107
148 MAE 0.9105
149 KBB 0.9101
150 HIO 0.9100
151 CFI 0.9100
152 PBC 0.9099
153 OPE 0.9099
154 OK7 0.9098
155 HSO 0.9095
156 MDN 0.9094
157 NXA 0.9093
158 SC2 0.9090
159 QY9 0.9089
160 2FT 0.9088
161 DAL DAL 0.9086
162 AHB 0.9086
163 HSE 0.9086
164 A09 0.9084
165 TAR 0.9081
166 SHF 0.9074
167 OEM 0.9074
168 1SH 0.9073
169 URQ 0.9069
170 NIZ 0.9069
171 KMH 0.9067
172 3HG 0.9064
173 SMN 0.9062
174 ISZ 0.9062
175 OEG 0.9062
176 MET 0.9059
177 3FH 0.9055
178 DYT 0.9053
179 6M4 0.9053
180 A20 0.9051
181 TPA 0.9051
182 HGA 0.9049
183 PHB 0.9044
184 PZI 0.9042
185 23J 0.9041
186 KMT 0.9040
187 SD4 0.9039
188 RNT 0.9037
189 URS 0.9036
190 NVA 0.9035
191 INO 0.9032
192 PAB 0.9031
193 LYS 0.9031
194 HF2 0.9030
195 GJZ 0.9029
196 3YP 0.9029
197 EDR 0.9028
198 NPO 0.9027
199 BHO 0.9026
200 69O 0.9025
201 8OZ 0.9025
202 MUC 0.9024
203 BE2 0.9021
204 3OC 0.9019
205 4XR 0.9019
206 KTA 0.9018
207 SAL 0.9017
208 HCS 0.9017
209 ILE 0.9016
210 P22 0.9015
211 6JN 0.9015
212 MPD 0.9013
213 THE 0.9010
214 M4T 0.9009
215 AC6 0.9008
216 PBZ 0.9008
217 URP 0.9008
218 CP 0.9008
219 SME 0.9002
220 NLE 0.9002
221 DPN 0.9000
222 PCA 0.9000
223 DHB 0.8998
224 K34 0.8997
225 PHU 0.8995
226 SYC 0.8994
227 IFP 0.8993
228 YCP 0.8993
229 DMV 0.8991
230 QSC 0.8989
231 DE5 0.8988
232 ICF 0.8988
233 PAC 0.8987
234 9X6 0.8986
235 I1E 0.8986
236 1Y6 0.8986
237 GAG 0.8984
238 ES6 0.8984
239 NMG 0.8984
240 IHG 0.8980
241 VGL 0.8980
242 PAF 0.8979
243 KOJ 0.8979
244 H95 0.8979
245 P72 0.8974
246 P9P 0.8974
247 TB6 0.8974
248 MED 0.8973
249 3HB 0.8973
250 AT3 0.8973
251 NMJ 0.8972
252 4NC 0.8971
253 NTN 0.8971
254 SS1 0.8970
255 PAE 0.8967
256 PRO 0.8964
257 3U4 0.8964
258 GAB 0.8964
259 53C 0.8963
260 2HO 0.8960
261 93K 0.8960
262 RNS 0.8959
263 CHB 0.8959
264 HCI 0.8958
265 FK8 0.8957
266 7WG 0.8957
267 FOC 0.8956
268 HBA 0.8955
269 XM0 0.8954
270 PMF 0.8952
271 ZBT 0.8952
272 4MA 0.8950
273 0OC 0.8949
274 7VD 0.8948
275 DAB 0.8948
276 RTK 0.8947
277 DCL 0.8945
278 HDA 0.8944
279 9TW 0.8940
280 HBD 0.8939
281 GRO 0.8939
282 TZE 0.8939
283 GLY GLY 0.8937
284 9X7 0.8936
285 7BC 0.8935
286 PCT 0.8935
287 GYE 0.8932
288 MYJ 0.8931
289 JZ5 0.8931
290 3NT 0.8930
291 TZC 0.8929
292 R9S 0.8929
293 K7M 0.8928
294 FAN 0.8926
295 OVV 0.8925
296 8GL 0.8924
297 XBT 0.8924
298 M58 0.8922
299 4P5 0.8921
300 TAG 0.8920
301 4CS 0.8918
302 SPA 0.8917
303 3AB 0.8916
304 IZC 0.8916
305 LNR 0.8913
306 DBX 0.8913
307 3BU 0.8913
308 NNO 0.8911
309 5FX 0.8910
310 14J 0.8908
311 TPO 0.8908
312 M3H 0.8906
313 EYK 0.8905
314 FHB 0.8904
315 A13 0.8904
316 IXW 0.8902
317 5HY 0.8899
318 M45 0.8898
319 AC0 0.8898
320 HIS 0.8898
321 FEH 0.8896
322 SOR 0.8896
323 RAT 0.8894
324 JKE 0.8892
325 4A3 0.8889
326 F9P 0.8886
327 LFC 0.8885
328 FBM 0.8883
329 R2P 0.8883
330 9RW 0.8882
331 3HP 0.8881
332 5OB 0.8881
333 FQI 0.8880
334 T9G 0.8880
335 M4S 0.8879
336 MXN 0.8876
337 5XB 0.8875
338 XLS 0.8874
339 ASC 0.8873
340 ALA ALA 0.8872
341 Z82 0.8871
342 OKG 0.8870
343 UFV 0.8865
344 M6W 0.8865
345 IHB 0.8865
346 LNO 0.8865
347 41K 0.8865
348 HDH 0.8865
349 3S5 0.8864
350 4JT 0.8864
351 9SE 0.8862
352 K6H 0.8858
353 DHS 0.8858
354 HY1 0.8858
355 OHP 0.8857
356 Q07 0.8854
357 XUL 0.8854
358 GWM 0.8851
359 MEQ 0.8849
360 CXP 0.8849
361 HFA 0.8848
362 CXF 0.8847
363 MTL 0.8845
364 SHA 0.8845
365 QSB 0.8844
366 PHE 0.8844
367 271 0.8843
368 TIU 0.8840
369 UYA 0.8839
370 2AL 0.8839
371 IP0 0.8839
372 OTR 0.8838
373 MNN 0.8837
374 TZL 0.8837
375 LY0 0.8835
376 4HP 0.8834
377 L99 0.8833
378 7A8 0.8831
379 45L 0.8829
380 PIY 0.8827
381 XX2 0.8827
382 RB5 0.8827
383 LPK 0.8826
384 3SK 0.8825
385 8GC 0.8824
386 XRG 0.8824
387 4JC 0.8821
388 DOB 0.8820
389 MSE 0.8820
390 SW7 0.8819
391 HSM 0.8818
392 3BZ 0.8818
393 1P3 0.8818
394 BZ3 0.8818
395 60P 0.8817
396 FBT 0.8817
397 NSB 0.8815
398 4VP 0.8815
399 HZP 0.8814
400 PIM 0.8813
401 54D 0.8810
402 4ZA 0.8809
403 J9T 0.8808
404 HHH 0.8807
405 4WL 0.8803
406 1WD 0.8802
407 ROR 0.8801
408 XXG 0.8799
409 J9Q 0.8799
410 RUJ 0.8798
411 5CU 0.8795
412 6NI 0.8795
413 1X4 0.8793
414 Q02 0.8792
415 I4B 0.8792
416 NCT 0.8792
417 3HM 0.8788
418 5NI 0.8787
419 GTK 0.8784
420 92K 0.8784
421 RBL 0.8784
422 AOS 0.8783
423 APG 0.8783
424 MZT 0.8782
425 VNL 0.8782
426 FA0 0.8781
427 2D8 0.8780
428 VNJ 0.8780
429 1DJ 0.8779
430 GLY ALA 0.8778
431 XYL 0.8778
432 826 0.8777
433 FUD 0.8775
434 BE7 0.8774
435 MJ2 0.8773
436 F31 0.8773
437 5RG 0.8771
438 CSS 0.8770
439 49F 0.8769
440 6NA 0.8767
441 EHM 0.8764
442 UY7 0.8764
443 6OT 0.8762
444 9YL 0.8761
445 C21 0.8761
446 E4P 0.8760
447 JLZ 0.8758
448 PG3 0.8757
449 BNF 0.8757
450 97T 0.8756
451 2CK 0.8756
452 GTQ 0.8755
453 PEA 0.8754
454 4M0 0.8754
455 WCE 0.8753
456 PSJ 0.8750
457 FP1 0.8748
458 MR1 0.8746
459 VAH 0.8746
460 6NT 0.8743
461 5M0 0.8742
462 4P0 0.8740
463 HTX 0.8739
464 HYP 0.8738
465 5NU 0.8736
466 069 0.8736
467 KBZ 0.8735
468 5HN 0.8735
469 OVM 0.8735
470 ABU 0.8734
471 52C 0.8733
472 DHK 0.8733
473 N2Z 0.8732
474 0HO 0.8730
475 2ZM 0.8730
476 DHY 0.8730
477 MAJ 0.8728
478 3NY 0.8728
479 5XC 0.8724
480 BHA 0.8720
481 54G 0.8719
482 AHN 0.8718
483 JZ7 0.8717
484 SMV 0.8716
485 ABI 0.8716
486 174 0.8714
487 LDP 0.8714
488 B40 0.8713
489 8EW 0.8712
490 3AL 0.8711
491 DA4 0.8711
492 2FY 0.8710
493 4SV 0.8710
494 0HN 0.8710
495 36E 0.8708
496 PEL 0.8703
497 IT2 0.8703
498 7WV 0.8692
499 IPB 0.8688
500 GDE 0.8684
501 SIF 0.8684
502 1F1 0.8684
503 OW4 0.8680
504 LT2 0.8680
505 PRA 0.8679
506 ZXD 0.8679
507 FBA 0.8679
508 TYL 0.8676
509 5MK 0.8676
510 FBJ 0.8675
511 3QM 0.8674
512 GLO 0.8673
513 QDK 0.8671
514 717 0.8670
515 RJY 0.8669
516 7MU 0.8664
517 FBU 0.8663
518 9TZ 0.8661
519 LEA 0.8660
520 3MB 0.8657
521 9J3 0.8656
522 BRT 0.8655
523 2F6 0.8654
524 JDN 0.8654
525 J9N 0.8652
526 HQJ 0.8652
527 JAW 0.8650
528 ABV 0.8648
529 RBJ 0.8641
530 2HU 0.8641
531 NF3 0.8638
532 BHU 0.8638
533 8WO 0.8637
534 TYE 0.8634
535 AG2 0.8634
536 3PF 0.8633
537 MSL 0.8632
538 SOL 0.8631
539 PBA 0.8625
540 5QY 0.8624
541 6TZ 0.8621
542 AMH 0.8618
543 H42 0.8617
544 2O6 0.8616
545 SSN 0.8616
546 XX3 0.8615
547 YRL 0.8614
548 HC4 0.8613
549 4FA 0.8611
550 JAE 0.8606
551 ANN 0.8605
552 3A9 0.8604
553 ODO 0.8604
554 BHH 0.8604
555 2BG 0.8603
556 5H1 0.8595
557 2K4 0.8592
558 E5X 0.8591
559 14O 0.8589
560 3ID 0.8585
561 L5V 0.8584
562 AEF 0.8583
563 COU 0.8583
564 F60 0.8580
565 GOJ 0.8579
566 1P7 0.8576
567 6AI 0.8576
568 NYL 0.8575
569 Q03 0.8575
570 03V 0.8571
571 JB8 0.8569
572 CEE 0.8569
573 OMD 0.8569
574 5MI 0.8568
575 PKU 0.8566
576 264 0.8561
577 PNZ 0.8557
578 5MB 0.8557
579 GZL 0.8555
580 N4B 0.8555
581 GVG 0.8555
582 4FS 0.8528
583 11S 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4C1K PEP 24.8092
2 4C1K PEP 24.8092
3 4C1K PEP 24.8092
4 4C1K PEP 24.8092
5 4C1K PEP 24.8092
6 4C1K PEP 24.8092
7 3TFC PEP 27.3504
8 3TFC PEP 27.3504
Pocket No.: 2; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4C1K PEP 24.8092
2 4C1K PEP 24.8092
3 4C1K PEP 24.8092
4 4C1K PEP 24.8092
5 4C1K PEP 24.8092
6 4C1K PEP 24.8092
7 3TFC PEP 27.3504
8 3TFC PEP 27.3504
Pocket No.: 3; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4C1K PEP 24.8092
2 4C1K PEP 24.8092
3 4C1K PEP 24.8092
4 4C1K PEP 24.8092
5 4C1K PEP 24.8092
6 4C1K PEP 24.8092
7 3TFC PEP 27.3504
8 3TFC PEP 27.3504
Pocket No.: 4; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4C1K PEP 24.8092
2 4C1K PEP 24.8092
3 4C1K PEP 24.8092
4 4C1K PEP 24.8092
5 4C1K PEP 24.8092
6 4C1K PEP 24.8092
7 3TFC PEP 27.3504
8 3TFC PEP 27.3504
APoc FAQ
Feedback