Receptor
PDB id Resolution Class Description Source Keywords
2X0Y 2.25 Å EC: 3.2.1.52 SCREENING-BASED DISCOVERY OF DRUG-LIKE O-GLCNACASE INHIBITOR SCAFFOLDS CLOSTRIDIUM PERFRINGENS GLYCOSIDASE HYDROLASE CELL ADHESION
Ref.: SCREENING-BASED DISCOVERY OF DRUG-LIKE O-GLCNACASE INHIBITOR SCAFFOLDS FEBS LETT. V. 584 694 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X0T A:1625;
B:1625;
 Valid;
Valid;
 none;
none;
 Ki = 25 uM
254.243 C10 H14 N4 O4 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J62 2.26 Å EC: 3.2.1.52 STRUCTURE OF A BACTERIAL O-GLCNACASE IN COMPLEX WITH GLCNACS CLOSTRIDIUM PERFRINGENS HYDROLASE
Ref.: GLCNACSTATIN: A PICOMOLAR, SELECTIVE O-GLCNACASE IN THAT MODULATES INTRACELLULAR O-GLCNACYLATION LEVELS J. AM. CHEM. SOC. V. 128 16484 2006
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: X0T; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 X0T 1 1
2 M0V 0.619048 0.805556
3 E7R 0.555556 0.761194
4 M1D 0.508197 0.838235
5 CFF 0.481481 0.761905
Similar Ligands (3D)
Ligand no: 1; Ligand: X0T; Similar ligands found: 507
No: Ligand Similarity coefficient
1 4B0 0.9424
2 ONZ 0.9407
3 B0K 0.9391
4 F5C 0.9375
5 K68 0.9328
6 AC2 0.9257
7 LP8 0.9221
8 NWD 0.9218
9 5WT 0.9201
10 B2E 0.9177
11 CTE 0.9173
12 5V7 0.9164
13 CPW 0.9159
14 MFZ 0.9156
15 HBI 0.9155
16 LIP 0.9153
17 5WS 0.9150
18 96Z 0.9149
19 GXG 0.9144
20 YE7 0.9133
21 RUG 0.9126
22 0J5 0.9123
23 7PJ 0.9113
24 64F 0.9112
25 7AP 0.9107
26 BIO 0.9105
27 ARP 0.9104
28 ZSP 0.9100
29 G1P 0.9098
30 3WJ 0.9097
31 GZV 0.9094
32 H4B 0.9093
33 X04 0.9081
34 FT6 0.9079
35 I4D 0.9075
36 GA2 0.9074
37 NYJ 0.9070
38 22L 0.9068
39 K74 0.9065
40 UQ1 0.9064
41 KP2 0.9055
42 2JK 0.9055
43 Z25 0.9054
44 PMP 0.9054
45 JP2 0.9053
46 3WO 0.9049
47 3WN 0.9049
48 DY5 0.9045
49 BDI 0.9043
50 MN QAY 0.9041
51 MPU 0.9041
52 G6P 0.9039
53 E6Q 0.9037
54 OX2 0.9034
55 6HP 0.9031
56 JO5 0.9031
57 2K8 0.9027
58 BGN 0.9027
59 3WL 0.9026
60 6ZW 0.9026
61 BHS 0.9023
62 ITE 0.9022
63 DBS 0.9020
64 PLP 0.9018
65 64E 0.9018
66 6GP 0.9017
67 KF5 0.9016
68 EYA 0.9014
69 4R1 0.9012
70 8Y7 0.9009
71 0J4 0.9004
72 NAG 0.9002
73 TRP 0.9002
74 3JC 0.9002
75 BG6 0.8999
76 J38 0.8999
77 4GP 0.8998
78 OA4 0.8998
79 GNG 0.8997
80 1QV 0.8997
81 UN9 0.8996
82 S0G 0.8994
83 1Q4 0.8993
84 V1T 0.8992
85 NPL 0.8990
86 CHQ 0.8988
87 JXK 0.8986
88 EYM 0.8986
89 KLV 0.8984
90 H2B 0.8981
91 ZHA 0.8979
92 Q5M 0.8979
93 L3L 0.8978
94 774 0.8972
95 XFE 0.8972
96 YEX 0.8971
97 8DA 0.8970
98 NEO 0.8968
99 54X 0.8965
100 NEU 0.8964
101 HA6 0.8964
102 PMM 0.8963
103 1BW 0.8963
104 LTN 0.8961
105 P83 0.8961
106 9KZ 0.8961
107 GI2 0.8954
108 B61 0.8953
109 8RK 0.8952
110 M3F 0.8950
111 GC2 0.8950
112 JXT 0.8949
113 4AB 0.8948
114 HBO 0.8948
115 MUX 0.8945
116 YE6 0.8944
117 NIY 0.8942
118 78P 0.8941
119 2GQ 0.8940
120 EV2 0.8937
121 ALR 0.8935
122 FSU 0.8934
123 CX4 0.8933
124 0OK 0.8928
125 4L2 0.8928
126 JYT 0.8928
127 GDL 0.8926
128 0J2 0.8926
129 JHY 0.8925
130 N2M 0.8924
131 9F8 0.8923
132 2QU 0.8919
133 E1K 0.8919
134 4NR 0.8918
135 B5A 0.8916
136 CUH 0.8915
137 52F 0.8914
138 92O 0.8912
139 5XL 0.8911
140 IPD 0.8911
141 XG1 0.8910
142 4KL 0.8909
143 ELH 0.8909
144 GI1 0.8909
145 NDG 0.8907
146 9E3 0.8905
147 GEN 0.8904
148 22T 0.8900
149 7A9 0.8898
150 HRM 0.8897
151 Z17 0.8897
152 M3Q 0.8895
153 AP6 0.8894
154 PE2 0.8892
155 3UG 0.8891
156 APS 0.8889
157 7I2 0.8888
158 FWD 0.8884
159 5B2 0.8883
160 5XK 0.8881
161 57D 0.8881
162 C09 0.8881
163 IQW 0.8881
164 5AD 0.8880
165 AJ4 0.8879
166 68A 0.8878
167 STZ 0.8874
168 RVE 0.8872
169 EV3 0.8871
170 CDY 0.8871
171 NCV 0.8870
172 3LJ 0.8870
173 B4O 0.8869
174 3IL 0.8869
175 L07 0.8869
176 28S 0.8868
177 QIF 0.8867
178 4CN 0.8867
179 D87 0.8865
180 B2L 0.8865
181 FNA 0.8864
182 CR1 0.8862
183 HHS 0.8861
184 RSV 0.8860
185 KMP 0.8859
186 B52 0.8859
187 5WU 0.8858
188 CG 0.8856
189 RHN 0.8856
190 H7S 0.8856
191 TRF 0.8854
192 LIG 0.8853
193 GLP 0.8853
194 2AN 0.8853
195 AMR 0.8851
196 Q0K 0.8850
197 M78 0.8849
198 SRO 0.8849
199 ADL 0.8848
200 3TV 0.8846
201 T6Z 0.8845
202 5TY 0.8844
203 PIQ 0.8844
204 9OF 0.8843
205 R4E 0.8842
206 PH2 0.8842
207 JYW 0.8840
208 SG2 0.8839
209 6TJ 0.8838
210 78U 0.8836
211 JXW 0.8836
212 HFT 0.8833
213 D80 0.8830
214 JY2 0.8828
215 GNM 0.8825
216 2JX 0.8821
217 AH9 0.8821
218 QNM 0.8820
219 FNT 0.8820
220 IOS 0.8817
221 4OG 0.8816
222 ETV 0.8816
223 5ER 0.8816
224 CC6 0.8815
225 3JM 0.8814
226 NAR 0.8814
227 N1E 0.8813
228 FYR 0.8811
229 3DT 0.8810
230 DX2 0.8809
231 2WU 0.8807
232 L21 0.8805
233 96R 0.8805
234 TSR 0.8805
235 TXW 0.8804
236 EXX 0.8804
237 BB4 0.8804
238 UXH 0.8803
239 S98 0.8802
240 CU5 0.8802
241 NTF 0.8800
242 2FD 0.8800
243 ADN 0.8800
244 MD6 0.8799
245 MUR 0.8798
246 H35 0.8797
247 NBV 0.8796
248 PNX 0.8795
249 5OF 0.8795
250 2KU 0.8794
251 LLG 0.8791
252 D8Q 0.8789
253 KYN 0.8789
254 MXD 0.8787
255 GJW 0.8787
256 0DF 0.8787
257 JOH 0.8786
258 GO8 0.8786
259 ZON 0.8786
260 HHR 0.8785
261 ZEA 0.8785
262 MQG 0.8783
263 5NN 0.8783
264 2LW 0.8783
265 DK1 0.8782
266 QMS 0.8782
267 67Y 0.8780
268 3GX 0.8778
269 0FR 0.8778
270 UFO 0.8777
271 GVI 0.8777
272 DX7 0.8777
273 M9K 0.8776
274 TXQ 0.8775
275 X8E 0.8775
276 2UD 0.8775
277 4KR 0.8775
278 JAK 0.8775
279 Y70 0.8774
280 0FK 0.8774
281 KU1 0.8774
282 N0Z 0.8773
283 3WK 0.8773
284 CC5 0.8772
285 MAG 0.8772
286 AH3 0.8771
287 1HR 0.8770
288 B21 0.8768
289 7MX 0.8768
290 PZP 0.8767
291 AQN 0.8766
292 TCR 0.8765
293 ITW 0.8764
294 NAL 0.8764
295 GW3 0.8764
296 7EH 0.8762
297 5XM 0.8762
298 LVY 0.8762
299 M01 0.8760
300 12R 0.8760
301 GI3 0.8759
302 C0W 0.8758
303 6XC 0.8758
304 B56 0.8757
305 18E 0.8757
306 3VX 0.8757
307 IOP 0.8757
308 8G6 0.8757
309 PXP 0.8757
310 NBG 0.8757
311 BPU 0.8756
312 YZ9 0.8754
313 3Y7 0.8753
314 GJP 0.8753
315 0SY 0.8752
316 ASE 0.8750
317 IQZ 0.8747
318 7L4 0.8746
319 0HY 0.8746
320 5E5 0.8744
321 AVX 0.8744
322 3D3 0.8743
323 BGP 0.8743
324 PLR 0.8743
325 LOG 0.8743
326 HVE 0.8742
327 34L 0.8742
328 BA5 0.8739
329 GNV 0.8738
330 372 0.8737
331 WLH 0.8737
332 ZRK 0.8735
333 M6P 0.8734
334 AGI 0.8734
335 WV7 0.8733
336 SU9 0.8732
337 P0P 0.8732
338 GNY 0.8730
339 NPS 0.8729
340 BGU 0.8727
341 ET0 0.8725
342 DTE 0.8723
343 EGR 0.8722
344 XM5 0.8722
345 ZRL 0.8721
346 Q9T 0.8719
347 3SU 0.8719
348 P4L 0.8717
349 SYE 0.8717
350 537 0.8715
351 C9E 0.8714
352 LWS 0.8714
353 S60 0.8713
354 HH6 0.8710
355 AZY 0.8708
356 JYK 0.8708
357 3L1 0.8708
358 DE7 0.8708
359 9BF 0.8707
360 9TF 0.8706
361 EYY 0.8704
362 VT3 0.8703
363 8W9 0.8703
364 5E4 0.8703
365 6DQ 0.8702
366 1V4 0.8702
367 5I5 0.8701
368 B41 0.8701
369 JTA 0.8701
370 ZME 0.8698
371 DXK 0.8698
372 TQ1 0.8696
373 AP4 0.8696
374 DHC 0.8695
375 O9Z 0.8695
376 ZYQ 0.8694
377 RGG 0.8693
378 M02 0.8693
379 F40 0.8692
380 O9T 0.8692
381 3J8 0.8691
382 NRA 0.8689
383 IQ5 0.8688
384 K7H 0.8687
385 1V3 0.8686
386 A4V 0.8686
387 3QI 0.8684
388 H75 0.8684
389 VPU 0.8684
390 V13 0.8683
391 OAL 0.8682
392 55D 0.8682
393 FER 0.8681
394 3D1 0.8680
395 O9Q 0.8679
396 OCZ 0.8678
397 N91 0.8678
398 GJK 0.8678
399 7PS 0.8678
400 LTM 0.8677
401 DT7 0.8676
402 LZB 0.8675
403 M9N 0.8674
404 3AK 0.8673
405 89J 0.8671
406 4HG 0.8669
407 9UL 0.8668
408 LL1 0.8668
409 KMY 0.8668
410 FF2 0.8667
411 SJK 0.8666
412 CUT 0.8665
413 HWH 0.8664
414 Y0V 0.8659
415 9CE 0.8657
416 CUQ 0.8656
417 1EL 0.8654
418 ZYW 0.8653
419 C93 0.8652
420 ZYV 0.8652
421 M6D 0.8651
422 2LT 0.8650
423 6JO 0.8650
424 D64 0.8646
425 BIK 0.8641
426 8SK 0.8640
427 GOE 0.8640
428 NKI 0.8640
429 EY7 0.8637
430 9FH 0.8635
431 2J1 0.8635
432 TR7 0.8633
433 BY5 0.8633
434 I2E 0.8631
435 3F4 0.8630
436 A73 0.8630
437 SAK 0.8629
438 1CE 0.8628
439 DNQ 0.8628
440 DFL 0.8625
441 SZ5 0.8624
442 RGK 0.8624
443 27B 0.8623
444 1V1 0.8622
445 ML1 0.8621
446 FCD 0.8621
447 327 0.8621
448 S7G 0.8619
449 TQ3 0.8619
450 1QP 0.8618
451 IBC 0.8617
452 5F1 0.8616
453 W81 0.8614
454 CKA 0.8614
455 4MX 0.8613
456 QUE 0.8612
457 MFR 0.8612
458 25F 0.8610
459 BNX 0.8610
460 790 0.8610
461 1HP 0.8609
462 GL6 0.8608
463 NOM 0.8608
464 AUE 0.8605
465 3G3 0.8605
466 5WN 0.8604
467 AUG 0.8603
468 MRI 0.8601
469 OUG 0.8598
470 8HC 0.8595
471 EMO 0.8594
472 20D 0.8593
473 LU2 0.8592
474 BHM 0.8592
475 SDN 0.8592
476 39Z 0.8591
477 D9Z 0.8591
478 P1J 0.8590
479 M3W 0.8589
480 M6Z 0.8587
481 9ZE 0.8587
482 CDJ 0.8582
483 F2W 0.8577
484 1AJ 0.8576
485 W8L 0.8573
486 6FB 0.8572
487 JOB 0.8572
488 0H5 0.8571
489 HUL 0.8571
490 H2W 0.8566
491 5P3 0.8562
492 R9Y 0.8561
493 3IB 0.8551
494 OSY 0.8550
495 N7I 0.8550
496 EQU 0.8548
497 CNI 0.8547
498 3TC 0.8544
499 LQG 0.8543
500 THA 0.8542
501 5UD 0.8538
502 8MO 0.8533
503 CIY 0.8533
504 M4E 0.8531
505 TYP 0.8530
506 S0D 0.8516
507 JF8 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2j62.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
Pocket No.: 2; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2j62.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
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