Receptor
PDB id Resolution Class Description Source Keywords
2chn 1.95 Å EC: 3.2.1.52 BACTEROIDES THETAIOTAOMICRON HEXOSAMINIDASE WITH O-GLCNACASE NAG-THIAZOLINE COMPLEX BACTEROIDES THETAIOTAOMICRON O-GLCNACASE HYDROLASE N-ACETYLGLUCOSAMIBE
Ref.: STRUCTURE AND MECHANISM OF A BACTERIAL B-GLUCOSAMIN HAVING O-GLCNACASE ACTIVITY NAT.STRUCT.MOL.BIOL. V. 13 365 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1717;
B:1716;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1719;
B:1718;
C:1720;
D:1720;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NGT A:1718;
B:1717;
Valid;
Valid;
none;
none;
Ki = 0.2 uM
219.258 C8 H13 N O4 S CC1=N...
UNK UNK UNK UNK UNK UNK UNK C:900;
D:900;
Invalid;
Invalid;
none;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CHN 1.95 Å EC: 3.2.1.52 BACTEROIDES THETAIOTAOMICRON HEXOSAMINIDASE WITH O-GLCNACASE NAG-THIAZOLINE COMPLEX BACTEROIDES THETAIOTAOMICRON O-GLCNACASE HYDROLASE N-ACETYLGLUCOSAMIBE
Ref.: STRUCTURE AND MECHANISM OF A BACTERIAL B-GLUCOSAMIN HAVING O-GLCNACASE ACTIVITY NAT.STRUCT.MOL.BIOL. V. 13 365 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2CHN Ki = 0.2 uM NGT C8 H13 N O4 S CC1=N[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2CHN Ki = 0.2 uM NGT C8 H13 N O4 S CC1=N[C@@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2CHN Ki = 0.2 uM NGT C8 H13 N O4 S CC1=N[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NGT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 GNL 1 1
2 NGT 1 1
3 NHT 0.54717 0.833333
4 NB1 0.537037 0.918367
5 NGT GAL 0.492063 0.9
6 NGT NAG 0.464789 0.775862
7 SN5 NGT 0.464789 0.818182
8 SN5 NGT SN5 0.428571 0.818182
9 NAG NGT NAG 0.428571 0.762712
10 BMA NGT MAN MAN 0.407407 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: NGT; Similar ligands found: 596
No: Ligand Similarity coefficient
1 NGW 1.0000
2 NGO 0.9925
3 TNX 0.9914
4 GC3 0.9786
5 NSG 0.9681
6 5FN 0.9653
7 NAG 0.9608
8 NOK 0.9511
9 GDL 0.9483
10 VXX 0.9470
11 LTM 0.9468
12 IFG 0.9430
13 HQD 0.9404
14 NDG 0.9402
15 3MG 0.9386
16 0F9 0.9380
17 I6G 0.9380
18 FLV 0.9372
19 DNC 0.9355
20 7VS 0.9295
21 XQK 0.9292
22 CTS 0.9274
23 M0Q 0.9259
24 URC 0.9255
25 MS9 0.9242
26 X09 0.9241
27 OMD 0.9235
28 K3Q 0.9228
29 NOJ 0.9224
30 ONR 0.9217
31 ASC 0.9209
32 SRO 0.9200
33 1X7 0.9199
34 EPR 0.9194
35 EUG 0.9190
36 3MB 0.9178
37 X0W 0.9178
38 GLC 0.9177
39 M1Q 0.9169
40 QX4 0.9164
41 R1P 0.9164
42 GC2 0.9154
43 3CU 0.9144
44 BEU 0.9143
45 BDP 0.9142
46 8TX 0.9142
47 KIB 0.9141
48 JVN 0.9139
49 UAN 0.9137
50 JTH 0.9134
51 4ME 0.9133
52 F34 0.9132
53 DNF 0.9131
54 ZZZ 0.9130
55 UFO 0.9130
56 8XQ 0.9121
57 57O 0.9121
58 F31 0.9118
59 BGC 0.9116
60 X05 0.9109
61 GAL 0.9105
62 5RO 0.9104
63 091 0.9099
64 9KH 0.9097
65 7ME 0.9097
66 MBG 0.9092
67 G2F 0.9088
68 92P 0.9088
69 Q6T 0.9086
70 LOG 0.9083
71 2H5 0.9081
72 DQU 0.9081
73 BK9 0.9079
74 M1E 0.9077
75 PA1 0.9076
76 FRU 0.9075
77 B62 0.9074
78 INE 0.9073
79 DMJ 0.9070
80 948 0.9069
81 44V 0.9067
82 ASO 0.9066
83 IFL 0.9066
84 NOY 0.9065
85 AKH 0.9063
86 LGC 0.9063
87 S24 0.9060
88 42C 0.9060
89 3CR 0.9058
90 4AA 0.9058
91 ICO 0.9056
92 DBJ 0.9050
93 GCS 0.9050
94 4HC 0.9049
95 HLZ 0.9048
96 G1P 0.9046
97 TRP 0.9045
98 327 0.9043
99 MMA 0.9043
100 LCN 0.9041
101 BZJ 0.9041
102 CN0 0.9037
103 G3F 0.9037
104 5RN 0.9034
105 4TU 0.9031
106 GTQ 0.9031
107 J6W 0.9030
108 SOE 0.9028
109 TXW 0.9026
110 4NC 0.9025
111 2ZQ 0.9022
112 7MK 0.9021
113 GLG 0.9020
114 VK3 0.9019
115 GXL 0.9017
116 AMG 0.9015
117 GLO 0.9014
118 9R5 0.9013
119 2AL 0.9013
120 K32 0.9013
121 EMZ 0.9012
122 KJU 0.9011
123 TAG 0.9009
124 E7S 0.9005
125 TSS 0.9004
126 DRL 0.9003
127 BCU 0.9000
128 Z5P 0.9000
129 5WU 0.8998
130 NLA 0.8997
131 5MK 0.8996
132 ORO 0.8991
133 HA5 0.8991
134 2EC 0.8989
135 PQ0 0.8989
136 SOR 0.8986
137 NGA 0.8982
138 0JD 0.8981
139 7ZE 0.8980
140 DOB 0.8979
141 BM3 0.8979
142 FXH 0.8978
143 GFP 0.8977
144 GCU 0.8977
145 1P8 0.8976
146 5CU 0.8974
147 SVD 0.8972
148 GTR 0.8972
149 15E 0.8970
150 2FG 0.8970
151 44W 0.8969
152 9FL 0.8967
153 FDR 0.8966
154 7FF 0.8965
155 FX1 0.8962
156 A2G 0.8960
157 SHG 0.8960
158 TEP 0.8959
159 MNM 0.8959
160 6ME 0.8957
161 J9W 0.8954
162 NTZ 0.8953
163 BHA 0.8951
164 2LY 0.8951
165 VOH 0.8951
166 CIP 0.8951
167 I3A 0.8947
168 M1H 0.8947
169 790 0.8947
170 1GN 0.8947
171 GLA 0.8946
172 3PF 0.8946
173 IOP 0.8945
174 AFR 0.8944
175 NVU 0.8944
176 QIC 0.8944
177 FHN 0.8942
178 H5B 0.8941
179 LYL 0.8938
180 9BF 0.8937
181 KJY 0.8936
182 B57 0.8936
183 CLZ 0.8934
184 GPM 0.8933
185 20J 0.8932
186 9FQ 0.8931
187 XAZ 0.8931
188 OTD 0.8930
189 OVM 0.8930
190 PRZ 0.8929
191 4A5 0.8929
192 QBK 0.8928
193 ODO 0.8928
194 0N7 0.8928
195 IPB 0.8928
196 MO8 0.8927
197 GLT 0.8925
198 4HM 0.8925
199 0LH 0.8925
200 APZ 0.8925
201 BBK 0.8924
202 42J 0.8924
203 N2I 0.8924
204 PXL 0.8923
205 BTY 0.8923
206 GLR 0.8923
207 XEN 0.8921
208 8W9 0.8921
209 AEH 0.8920
210 NHG 0.8920
211 30G 0.8920
212 CKU 0.8919
213 HXX 0.8919
214 C2Y 0.8918
215 TLM 0.8918
216 67X 0.8917
217 5NU 0.8917
218 5GU 0.8916
219 M74 0.8913
220 GCV 0.8912
221 IAC 0.8909
222 APS 0.8909
223 0W8 0.8909
224 8ZE 0.8906
225 GYP 0.8906
226 ISD 0.8905
227 HHT 0.8905
228 0HO 0.8905
229 FLC 0.8903
230 GLF 0.8903
231 61M 0.8902
232 6VD 0.8900
233 94B 0.8900
234 EOL 0.8899
235 KBG 0.8899
236 H7Y 0.8898
237 75K 0.8898
238 8S0 0.8897
239 YIO 0.8897
240 2FQ 0.8897
241 MNP 0.8897
242 5OF 0.8897
243 2FY 0.8897
244 GSY 0.8896
245 PXM 0.8895
246 FA0 0.8894
247 XYH 0.8894
248 ZB1 0.8893
249 6NI 0.8892
250 LNR 0.8892
251 GUN 0.8892
252 MAN 0.8892
253 4RW 0.8891
254 J9T 0.8890
255 9DG 0.8890
256 226 0.8890
257 PRF 0.8889
258 BZ3 0.8889
259 2K8 0.8888
260 NCT 0.8888
261 5JQ 0.8888
262 JV4 0.8888
263 B5D 0.8887
264 D07 0.8887
265 OHP 0.8886
266 KYA 0.8885
267 S8D 0.8884
268 GP1 0.8883
269 OA3 0.8882
270 DTR 0.8881
271 149 0.8880
272 Q24 0.8879
273 B55 0.8877
274 8XL 0.8876
275 8GK 0.8876
276 CSN 0.8875
277 3AL 0.8872
278 AZ9 0.8872
279 15N 0.8872
280 DEW 0.8871
281 K82 0.8869
282 RPQ 0.8869
283 CCV 0.8869
284 EVA 0.8869
285 3DM 0.8868
286 CIT 0.8866
287 GZL 0.8866
288 293 0.8865
289 4M0 0.8864
290 069 0.8864
291 GIV 0.8864
292 YTX 0.8863
293 NPA 0.8861
294 UEG 0.8861
295 LDP 0.8861
296 9PY 0.8860
297 DIE 0.8856
298 XAN 0.8856
299 6KT 0.8850
300 HQ6 0.8850
301 DEE 0.8849
302 GJP 0.8847
303 3C4 0.8846
304 2C2 0.8845
305 M3Q 0.8843
306 HKD 0.8843
307 Q71 0.8842
308 AX3 0.8842
309 4NG 0.8841
310 FUD 0.8839
311 5JL 0.8836
312 ICB 0.8834
313 J01 0.8833
314 RNS 0.8831
315 G6P 0.8830
316 ADA 0.8829
317 0FO 0.8829
318 CWJ 0.8829
319 TL6 0.8828
320 GOX 0.8828
321 5WY 0.8827
322 PHE 0.8827
323 5QY 0.8827
324 DGJ 0.8826
325 7HQ 0.8825
326 4RU 0.8824
327 2F6 0.8822
328 2CZ 0.8822
329 XX3 0.8821
330 GZQ 0.8820
331 PH2 0.8820
332 HPT 0.8819
333 1U6 0.8819
334 HHR 0.8818
335 IF7 0.8818
336 PFB 0.8816
337 PMP 0.8816
338 SBK 0.8815
339 0FN 0.8814
340 3RI 0.8814
341 JXZ 0.8814
342 49O 0.8813
343 AJ2 0.8810
344 JND 0.8810
345 FA3 0.8809
346 LKA 0.8809
347 EV3 0.8809
348 PQK 0.8809
349 BDF 0.8808
350 94W 0.8808
351 X6X 0.8808
352 PFL 0.8807
353 NFM 0.8804
354 SLC 0.8803
355 SWA 0.8802
356 DHS 0.8802
357 DIG 0.8801
358 ES2 0.8801
359 23J 0.8800
360 PLP 0.8799
361 BMA 0.8798
362 X1P 0.8796
363 2MN 0.8796
364 GCB 0.8795
365 ZXD 0.8794
366 XHP 0.8793
367 KIA 0.8793
368 KOJ 0.8793
369 TTL 0.8793
370 QMS 0.8792
371 15L 0.8792
372 CFA 0.8792
373 9ZE 0.8791
374 DNA 0.8790
375 AA 0.8790
376 7MX 0.8789
377 IOS 0.8789
378 PEY 0.8786
379 OIA 0.8786
380 P84 0.8785
381 M5K 0.8783
382 6CS 0.8782
383 6J9 0.8781
384 1WC 0.8780
385 OTW 0.8779
386 3BU 0.8778
387 AQO 0.8778
388 PE0 0.8778
389 CTL 0.8777
390 SNG 0.8776
391 XQI 0.8776
392 IBM 0.8774
393 MVN 0.8774
394 2UZ 0.8773
395 7QS 0.8772
396 5VL 0.8768
397 GLY PRO 0.8768
398 54Z 0.8767
399 82I 0.8766
400 II6 0.8766
401 GV9 0.8764
402 1QP 0.8763
403 AM1 0.8763
404 MEW 0.8763
405 W81 0.8762
406 M6N 0.8762
407 CS2 0.8762
408 OW7 0.8760
409 CH9 0.8758
410 ST2 0.8757
411 512 0.8757
412 QAS 0.8756
413 ZZT 0.8756
414 1SV 0.8755
415 V6F 0.8755
416 MT5 0.8754
417 TRC 0.8753
418 KP6 0.8753
419 263 0.8752
420 AS3 0.8751
421 ARP 0.8751
422 4AV 0.8750
423 HJP 0.8749
424 EYK 0.8749
425 SDD 0.8748
426 AZ8 0.8748
427 HMH 0.8746
428 S8A 0.8746
429 8VN 0.8743
430 289 0.8743
431 329 0.8742
432 LPK 0.8741
433 SHA 0.8741
434 GJS 0.8741
435 DHY 0.8740
436 67Y 0.8739
437 SYA 0.8737
438 GAF 0.8736
439 4TE 0.8736
440 M1P 0.8735
441 GCO 0.8734
442 QUS 0.8734
443 209 0.8733
444 RM1 0.8733
445 FIX 0.8732
446 G4D 0.8730
447 9UG 0.8729
448 MA3 0.8729
449 GXY 0.8727
450 TVP 0.8726
451 4MU 0.8726
452 39U 0.8724
453 H42 0.8722
454 ICT 0.8722
455 H62 0.8721
456 CCB 0.8718
457 AHR 0.8717
458 4CS 0.8717
459 MUA 0.8717
460 92K 0.8716
461 HDL 0.8715
462 HMU 0.8715
463 ANF 0.8715
464 2XX 0.8714
465 AMQ 0.8713
466 5OB 0.8713
467 2KA 0.8711
468 X8Z 0.8711
469 261 0.8709
470 AIN 0.8708
471 RNT 0.8705
472 4HP 0.8705
473 LDR 0.8705
474 8IG 0.8704
475 KG1 0.8703
476 4V6 0.8703
477 HMQ 0.8702
478 QAT 0.8700
479 12T 0.8700
480 EV0 0.8700
481 SR1 0.8699
482 DOR 0.8699
483 HA7 0.8698
484 GM7 0.8698
485 W8G 0.8697
486 M0W 0.8697
487 IV2 0.8696
488 I2E 0.8695
489 6RQ 0.8695
490 FA1 0.8694
491 LTT 0.8693
492 DCZ 0.8692
493 G3E 0.8692
494 H33 0.8689
495 L99 0.8688
496 SF6 0.8688
497 ZZ8 0.8687
498 DDU 0.8686
499 2AK 0.8684
500 MR1 0.8683
501 6FZ 0.8682
502 DRG 0.8682
503 GTL 0.8682
504 2CL 0.8680
505 36R 0.8679
506 QWW 0.8679
507 NID 0.8678
508 RD4 0.8677
509 DUR 0.8675
510 GZ8 0.8674
511 XIY 0.8674
512 CLW 0.8673
513 KT7 0.8672
514 YH7 0.8672
515 FYU 0.8668
516 4JT 0.8666
517 7D2 0.8664
518 4XY 0.8664
519 EDR 0.8664
520 5HY 0.8661
521 DBX 0.8661
522 7A3 0.8660
523 5VM 0.8660
524 PYU 0.8659
525 YQA 0.8658
526 MS0 0.8657
527 ET2 0.8656
528 1AL 0.8655
529 3LJ 0.8652
530 RXA 0.8650
531 B0D 0.8650
532 1XM 0.8647
533 OKM 0.8646
534 RIB 0.8642
535 K2T 0.8639
536 3QV 0.8639
537 QPR 0.8638
538 E7R 0.8638
539 LI6 0.8638
540 NQ 0.8636
541 PBA 0.8636
542 KIF 0.8634
543 6AP 0.8633
544 QX2 0.8633
545 EA1 0.8631
546 3Y7 0.8627
547 HNQ 0.8627
548 F69 0.8626
549 FBB 0.8625
550 4M4 0.8625
551 1P3 0.8624
552 AZA 0.8622
553 7A2 0.8621
554 G5V 0.8619
555 XXP 0.8618
556 M5H 0.8617
557 1HN 0.8616
558 SFU 0.8616
559 BOA 0.8613
560 MQN 0.8611
561 28N 0.8611
562 95Z 0.8610
563 JDN 0.8607
564 IGA 0.8604
565 BQ2 0.8602
566 REL 0.8598
567 L21 0.8596
568 GL1 0.8590
569 2HQ 0.8588
570 SAF 0.8588
571 HDH 0.8584
572 4PW 0.8582
573 ZWZ 0.8578
574 JFJ 0.8576
575 3TC 0.8575
576 B53 0.8571
577 7W1 0.8571
578 4VY 0.8568
579 TYR 0.8565
580 K22 0.8563
581 GIM 0.8560
582 M02 0.8557
583 505 0.8557
584 FDK 0.8552
585 KW8 0.8550
586 MIC 0.8550
587 XQ0 0.8548
588 KDV 0.8542
589 HHH 0.8541
590 COU 0.8539
591 2UB 0.8535
592 2BG 0.8534
593 RAM 0.8533
594 8VE 0.8532
595 OCH 0.8526
596 A7H 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CHN; Ligand: NGT; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2chn.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.5307
2 5M7S NHT 20.5307
3 5UN9 NHT 29.1667
4 5UN9 NHT 29.1667
5 2XSB GDL 31.9911
Pocket No.: 2; Query (leader) PDB : 2CHN; Ligand: NGT; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2chn.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.5307
2 5M7S NHT 20.5307
3 5UN9 NHT 29.1667
4 5UN9 NHT 29.1667
5 2XSB GDL 31.9911
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