Receptor
PDB id Resolution Class Description Source Keywords
5A6K 2.1 Å EC: 3.2.1.52 GH20C, BETA-HEXOSAMINIDASE FROM STREPTOCOCCUS PNEUMONIAE IN COMPLEX WITH GAL-NGT STREPTOCOCCUS PNEUMONIAE BETA-HEXOSAMINIDASE STREPTOCOCCUS PNEUMONIAE BACTERIAL PROCARBOHYDRATE CONFORMATION CATALYTIC DOMAIN ENZYME INHIBITHOST-PATHOGEN INTERACTIONS HYDROGEN BONDING HYDROLYSIS MPOLYSACCHARIDES PROTEIN BINDING VIRULENCE FACTORS HYDROL
Ref.: A SECOND BETA-HEXOSAMINIDASE ENCODED IN THE STREPTO PNEUMONIAE GENOME PROVIDES AN EXPANDED BIOCHEMICAL TO DEGRADE HOST GLYCANS J.BIOL.CHEM. V. 290 30888 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NSG A:1627;
B:1627;
 Valid;
Valid;
 none;
none;
 Ki = 1130 nM
221.274 C8 H15 N O4 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A69 2.2 Å EC: 3.2.1.52 GH20C, BETA-HEXOSAMINIDASE FROM STREPTOCOCCUS PNEUMONIAE IN WITH GAL-PUGNAC STREPTOCOCCUS PNEUMONIAE HYDROLASE BETA-HEXOSAMINIDASE CARBOHYDRATE CONFORMATION CDOMAIN ENZYME INHIBITORS HOST-PATHOGEN INTERACTIONS HYDRBONDING HYDROLYSIS POLYSACCHARIDES PROTEIN BINDING VIRUFACTORS
Ref.: A SECOND BETA-HEXOSAMINIDASE ENCODED IN THE STREPTO PNEUMONIAE GENOME PROVIDES AN EXPANDED BIOCHEMICAL TO DEGRADE HOST GLYCANS. J. BIOL. CHEM. V. 290 30888 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5AC4 - NGA C8 H15 N O6 CC(=O)N[C@....
2 5A69 Ki = 1.1 nM OGN C15 H19 N3 O7 CC(=O)N[C@....
3 5A6K Ki = 1130 nM NSG C8 H15 N O4 S C[C@H]1N[C....
4 5AC5 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2EPN Ki = 60 nM NGT C8 H13 N O4 S CC1=N[C@@H....
2 5AC4 - NGA C8 H15 N O6 CC(=O)N[C@....
3 5A69 Ki = 1.1 nM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 5A6K Ki = 1130 nM NSG C8 H15 N O4 S C[C@H]1N[C....
5 5AC5 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2EPN Ki = 60 nM NGT C8 H13 N O4 S CC1=N[C@@H....
2 5AC4 - NGA C8 H15 N O6 CC(=O)N[C@....
3 5A69 Ki = 1.1 nM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 5A6K Ki = 1130 nM NSG C8 H15 N O4 S C[C@H]1N[C....
5 5AC5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NSG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NSG 1 1
2 NGW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NSG; Similar ligands found: 400
No: Ligand Similarity coefficient
1 GNL 0.9959
2 IFG 0.9703
3 NGT 0.9681
4 NGO 0.9502
5 DJN 0.9437
6 GC3 0.9375
7 5FN 0.9356
8 DQU 0.9346
9 NGA 0.9333
10 A2G 0.9314
11 TNX 0.9312
12 URC 0.9294
13 B62 0.9243
14 6ME 0.9243
15 8TX 0.9172
16 KYA 0.9169
17 7VS 0.9159
18 MS9 0.9157
19 4HC 0.9156
20 4TU 0.9143
21 UAN 0.9142
22 BBK 0.9138
23 091 0.9131
24 ZPF 0.9128
25 44W 0.9128
26 HQD 0.9126
27 NAG 0.9124
28 QX4 0.9123
29 3XR 0.9121
30 X6X 0.9112
31 AMG 0.9111
32 INE 0.9110
33 MBG 0.9107
34 LTM 0.9106
35 GAL 0.9098
36 ASC 0.9094
37 Q24 0.9078
38 SR1 0.9076
39 2ZQ 0.9075
40 44V 0.9054
41 GLA 0.9046
42 FLC 0.9043
43 VK3 0.9039
44 ODO 0.9039
45 NHT 0.9039
46 NOK 0.9033
47 GDL 0.9033
48 KIB 0.9030
49 149 0.9029
50 PH2 0.9029
51 PRZ 0.9025
52 CTS 0.9020
53 9R5 0.9020
54 6VD 0.9018
55 4ME 0.9018
56 1GN 0.9018
57 4RW 0.9017
58 39U 0.9017
59 OMD 0.9014
60 I3A 0.9014
61 9DG 0.9007
62 NDG 0.9006
63 2FY 0.9004
64 2AL 0.8996
65 2H5 0.8992
66 5XC 0.8991
67 3DM 0.8987
68 HHR 0.8984
69 BZ3 0.8984
70 5OB 0.8981
71 XAN 0.8981
72 GLC 0.8980
73 NOJ 0.8978
74 2FG 0.8978
75 PRF 0.8977
76 OTD 0.8977
77 MAN 0.8971
78 M1Q 0.8968
79 CIT 0.8963
80 GZQ 0.8961
81 PQ0 0.8956
82 FH2 0.8955
83 BEU 0.8953
84 EMZ 0.8951
85 C2Y 0.8950
86 PQZ 0.8949
87 HLZ 0.8947
88 GCO 0.8946
89 GAF 0.8941
90 GUN 0.8941
91 KG1 0.8939
92 N2I 0.8939
93 FDK 0.8938
94 BK9 0.8937
95 XAZ 0.8934
96 ZZ8 0.8932
97 NVU 0.8922
98 KP6 0.8920
99 CWJ 0.8918
100 EPR 0.8917
101 ES2 0.8916
102 0JD 0.8914
103 W81 0.8908
104 KJU 0.8908
105 X09 0.8907
106 0LH 0.8907
107 B5D 0.8907
108 FA0 0.8906
109 GZL 0.8906
110 7HQ 0.8903
111 SF6 0.8902
112 GCU 0.8900
113 JTH 0.8900
114 XHP 0.8899
115 PQK 0.8897
116 DOB 0.8897
117 NB1 0.8892
118 QBK 0.8891
119 PFL 0.8888
120 8WO 0.8886
121 5CU 0.8886
122 MO8 0.8884
123 5JQ 0.8883
124 DBJ 0.8881
125 II6 0.8881
126 0FO 0.8880
127 AJ2 0.8880
128 M6N 0.8880
129 M5K 0.8879
130 ZB1 0.8878
131 LGC 0.8878
132 SFU 0.8877
133 1P8 0.8876
134 MFU 0.8876
135 HMU 0.8874
136 BGC 0.8872
137 OA3 0.8870
138 2LY 0.8868
139 J9W 0.8867
140 AQO 0.8867
141 K82 0.8867
142 DIE 0.8866
143 5WY 0.8863
144 3MG 0.8862
145 8ZE 0.8861
146 KIA 0.8860
147 ALL 0.8860
148 7MK 0.8858
149 J01 0.8857
150 SIZ 0.8854
151 ISD 0.8854
152 OW7 0.8847
153 Z5P 0.8845
154 HHT 0.8843
155 23J 0.8842
156 ADA 0.8841
157 4M0 0.8839
158 RM1 0.8838
159 K3Q 0.8838
160 BHA 0.8837
161 TSR 0.8834
162 MEW 0.8834
163 AFR 0.8832
164 B55 0.8831
165 BTY 0.8830
166 HQ9 0.8820
167 9KH 0.8820
168 GLO 0.8818
169 15N 0.8818
170 BDP 0.8815
171 TSS 0.8809
172 4HM 0.8809
173 MVN 0.8809
174 PE0 0.8809
175 GM7 0.8808
176 XX3 0.8807
177 94W 0.8807
178 HA5 0.8805
179 H62 0.8803
180 BDF 0.8803
181 DRL 0.8803
182 4AA 0.8802
183 CTL 0.8801
184 5GU 0.8800
185 OTW 0.8800
186 HMH 0.8798
187 B53 0.8798
188 GJP 0.8797
189 ZZT 0.8797
190 2A9 0.8794
191 FYU 0.8793
192 LYL 0.8792
193 V6F 0.8790
194 75K 0.8789
195 30G 0.8788
196 5JL 0.8785
197 BCU 0.8784
198 FX1 0.8783
199 ZZZ 0.8782
200 M0Q 0.8782
201 ST2 0.8780
202 SOE 0.8780
203 SRO 0.8779
204 MUA 0.8779
205 1SV 0.8776
206 GC2 0.8775
207 E1P 0.8775
208 8S0 0.8774
209 FUD 0.8773
210 NFM 0.8770
211 AZ8 0.8768
212 2GS 0.8767
213 M0W 0.8766
214 LPK 0.8765
215 F34 0.8764
216 2KA 0.8764
217 G2F 0.8762
218 IFL 0.8761
219 CN0 0.8760
220 TXW 0.8759
221 IPB 0.8755
222 JVN 0.8753
223 57O 0.8753
224 7MX 0.8753
225 2EC 0.8752
226 DGJ 0.8751
227 ASO 0.8749
228 HA7 0.8748
229 5RO 0.8748
230 IAC 0.8747
231 NOY 0.8746
232 J6W 0.8746
233 8GK 0.8746
234 GL1 0.8744
235 RNT 0.8744
236 5WU 0.8739
237 7QS 0.8738
238 CIP 0.8738
239 9ZE 0.8738
240 4RU 0.8737
241 ARW 0.8737
242 7D2 0.8736
243 PXL 0.8734
244 AIN 0.8733
245 67X 0.8732
246 ARP 0.8731
247 PA1 0.8729
248 MMA 0.8727
249 NLA 0.8726
250 TAG 0.8726
251 NID 0.8723
252 AOS 0.8723
253 FA3 0.8722
254 VOH 0.8718
255 A7H 0.8718
256 LOG 0.8717
257 DOR 0.8717
258 E7S 0.8716
259 9PY 0.8716
260 FRU 0.8715
261 948 0.8713
262 2F6 0.8713
263 M2K 0.8713
264 7FF 0.8712
265 HDL 0.8709
266 ICT 0.8706
267 ZON 0.8705
268 2AK 0.8705
269 SHA 0.8705
270 MR1 0.8704
271 AH8 0.8702
272 IF7 0.8701
273 BM3 0.8698
274 0N7 0.8696
275 LCN 0.8695
276 FA1 0.8693
277 3BU 0.8693
278 4MU 0.8692
279 1XM 0.8689
280 G4D 0.8688
281 OHP 0.8687
282 YIO 0.8686
283 3C4 0.8685
284 MIG 0.8685
285 5HY 0.8684
286 2FQ 0.8684
287 92K 0.8682
288 BZJ 0.8682
289 MNP 0.8676
290 DMJ 0.8676
291 GTL 0.8676
292 7QD 0.8676
293 TH7 0.8676
294 PXM 0.8675
295 2K8 0.8675
296 M1H 0.8674
297 NLG 0.8672
298 SDD 0.8671
299 6AP 0.8671
300 KIF 0.8667
301 49O 0.8665
302 WOO 0.8665
303 CFA 0.8664
304 82I 0.8663
305 12T 0.8662
306 BOA 0.8661
307 PA5 0.8661
308 GOX 0.8661
309 3AL 0.8660
310 GCB 0.8660
311 QPR 0.8658
312 AX3 0.8652
313 AZA 0.8651
314 GLF 0.8650
315 2C2 0.8650
316 FCA 0.8649
317 PSJ 0.8649
318 DIG 0.8648
319 FIX 0.8648
320 PEY 0.8647
321 UEG 0.8647
322 GCV 0.8644
323 GSY 0.8641
324 6LW 0.8640
325 SHG 0.8640
326 IV2 0.8639
327 5VM 0.8638
328 ZXD 0.8636
329 AEH 0.8636
330 YH7 0.8635
331 IGA 0.8633
332 GLT 0.8632
333 RNS 0.8631
334 8IG 0.8630
335 24B 0.8628
336 0FN 0.8628
337 IOS 0.8625
338 GTC 0.8623
339 VGD 0.8623
340 0CU 0.8622
341 HHH 0.8621
342 HJP 0.8618
343 KT7 0.8616
344 2CG 0.8613
345 261 0.8611
346 4I8 0.8609
347 3CR 0.8608
348 2CZ 0.8608
349 36R 0.8607
350 OKM 0.8607
351 MNM 0.8606
352 61M 0.8606
353 FBB 0.8605
354 GTZ 0.8604
355 K2T 0.8602
356 141 0.8602
357 NQ 0.8601
358 P4B 0.8600
359 MS0 0.8599
360 DX4 0.8598
361 QUS 0.8596
362 AZ9 0.8593
363 A2F 0.8592
364 DEW 0.8590
365 BCP 0.8587
366 209 0.8586
367 RXA 0.8584
368 LDP 0.8583
369 KOJ 0.8582
370 8VE 0.8581
371 MCO 0.8579
372 CLW 0.8579
373 M3Q 0.8578
374 H6B 0.8573
375 A7W 0.8570
376 86J 0.8566
377 4A5 0.8566
378 M5H 0.8565
379 AZG 0.8562
380 NPA 0.8559
381 ET2 0.8558
382 06B 0.8558
383 GYP 0.8553
384 H33 0.8550
385 AGK 0.8549
386 CBF 0.8548
387 YPN 0.8546
388 GIF 0.8545
389 GLY PRO 0.8543
390 CKX 0.8540
391 EA1 0.8538
392 6RQ 0.8536
393 94E 0.8533
394 AHR 0.8531
395 HDH 0.8531
396 9LI 0.8529
397 290 0.8529
398 4HP 0.8526
399 TRC 0.8519
400 XQ0 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A69; Ligand: OGN; 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: 5a69.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A69; Ligand: OGN; 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: 5a69.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback