Receptor
PDB id Resolution Class Description Source Keywords
5L7V 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BVGH123 WITH BOND TRANSITION STATE ANAL GALTHIAZOLINE. BACTEROIDES VULGATUS (STRAIN ATCC 84821447 / JCM 5826 / NBRC 14291 / NCTC 11154) TIM BARREL BACON HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO A BACTEROI VULGATUS RETAINING N-ACETYL-BETA-GALACTOSAMINIDASE NEIGHBOURING GROUP PARTICIPATION. CHEM. COMMUN. (CAMB.) V. 52 11096 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GNL A:601;
B:601;
 Valid;
Valid;
 none;
none;
 Kd = 9.6 nM
219.258 C8 H13 N O4 S CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L7V 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BVGH123 WITH BOND TRANSITION STATE ANAL GALTHIAZOLINE. BACTEROIDES VULGATUS (STRAIN ATCC 84821447 / JCM 5826 / NBRC 14291 / NCTC 11154) TIM BARREL BACON HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO A BACTEROI VULGATUS RETAINING N-ACETYL-BETA-GALACTOSAMINIDASE NEIGHBOURING GROUP PARTICIPATION. CHEM. COMMUN. (CAMB.) V. 52 11096 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5L7U - NGA C8 H15 N O6 CC(=O)N[C@....
2 5L7V Kd = 9.6 nM GNL C8 H13 N O4 S CC1=N[C@@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5L7U - NGA C8 H15 N O6 CC(=O)N[C@....
2 5L7V Kd = 9.6 nM GNL C8 H13 N O4 S CC1=N[C@@H....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5L7U - NGA C8 H15 N O6 CC(=O)N[C@....
2 5L7V Kd = 9.6 nM GNL C8 H13 N O4 S CC1=N[C@@H....
3 5FQF - NGA C8 H15 N O6 CC(=O)N[C@....
4 5FR0 - SIZ C8 H13 F2 N O6 C([C@@H]1[....
5 5FQG - GAL NGA n/a n/a
6 5FQH - BGC GAL NGA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GNL; 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: GNL; Similar ligands found: 386
No: Ligand Similarity coefficient
1 NSG 0.9959
2 IFG 0.9790
3 NGW 0.9481
4 NGO 0.9452
5 NGA 0.9385
6 TNX 0.9384
7 URC 0.9294
8 5FN 0.9270
9 DJN 0.9258
10 B62 0.9243
11 6ME 0.9243
12 GC3 0.9227
13 NAG 0.9223
14 8TX 0.9172
15 KYA 0.9169
16 7VS 0.9159
17 MS9 0.9157
18 4HC 0.9156
19 4TU 0.9143
20 AMG 0.9142
21 UAN 0.9142
22 EPR 0.9132
23 091 0.9131
24 0F9 0.9129
25 OVM 0.9128
26 HQD 0.9126
27 OW4 0.9126
28 X6X 0.9112
29 PDC 0.9111
30 INE 0.9110
31 MBG 0.9107
32 A2G 0.9099
33 GAL 0.9098
34 ASC 0.9094
35 GDL 0.9093
36 3MB 0.9090
37 9R5 0.9082
38 Q24 0.9078
39 SR1 0.9076
40 2ZQ 0.9075
41 I6G 0.9073
42 R1P 0.9070
43 FLV 0.9062
44 K3Q 0.9062
45 44V 0.9054
46 DNC 0.9051
47 GLA 0.9046
48 PD2 0.9045
49 FLC 0.9043
50 BBK 0.9041
51 ODO 0.9039
52 FHN 0.9033
53 KIB 0.9030
54 149 0.9029
55 4KL 0.9026
56 CTS 0.9020
57 6VD 0.9018
58 4ME 0.9018
59 1GN 0.9018
60 39U 0.9017
61 4RW 0.9017
62 I3A 0.9014
63 OMD 0.9014
64 OVP 0.9008
65 9DG 0.9007
66 2FY 0.9004
67 QAS 0.9001
68 92P 0.9000
69 2AL 0.8996
70 ICO 0.8995
71 M0Q 0.8994
72 2H5 0.8992
73 5XC 0.8991
74 FE DB1 0.8988
75 3DM 0.8987
76 M0W 0.8986
77 BZ3 0.8984
78 5OB 0.8981
79 GLC 0.8980
80 2FG 0.8978
81 OTD 0.8977
82 PRF 0.8977
83 MAN 0.8971
84 BK9 0.8968
85 M1Q 0.8968
86 HQ9 0.8965
87 5RN 0.8964
88 CIT 0.8963
89 VXX 0.8962
90 E1P 0.8959
91 TT4 0.8957
92 EMZ 0.8951
93 DBJ 0.8950
94 ONR 0.8950
95 EUG 0.8950
96 C2Y 0.8950
97 RD4 0.8949
98 LTM 0.8948
99 SF6 0.8947
100 HLZ 0.8947
101 CKA 0.8946
102 GCO 0.8946
103 0GZ 0.8945
104 NOJ 0.8942
105 GUN 0.8941
106 GAF 0.8941
107 NOK 0.8938
108 8XQ 0.8937
109 7ZE 0.8936
110 HLD 0.8935
111 XAZ 0.8934
112 ZZ8 0.8932
113 GTQ 0.8927
114 NVU 0.8922
115 42C 0.8922
116 KP6 0.8920
117 VNL 0.8920
118 CWJ 0.8918
119 G3F 0.8917
120 ES2 0.8916
121 0JD 0.8914
122 KJU 0.8908
123 W81 0.8908
124 SRO 0.8907
125 7ME 0.8907
126 0LH 0.8907
127 ZPF 0.8906
128 GZL 0.8906
129 NDG 0.8904
130 7HQ 0.8903
131 GZ8 0.8902
132 JTH 0.8900
133 DIE 0.8891
134 QBK 0.8891
135 UFO 0.8889
136 F31 0.8889
137 PFL 0.8888
138 MO8 0.8884
139 5JQ 0.8883
140 ZB1 0.8882
141 II6 0.8881
142 M6N 0.8880
143 AJ2 0.8880
144 V55 0.8880
145 M5K 0.8879
146 LGC 0.8878
147 FDK 0.8878
148 SFU 0.8877
149 MFU 0.8876
150 1P8 0.8876
151 HMU 0.8874
152 D07 0.8872
153 BGC 0.8872
154 F34 0.8872
155 54G 0.8869
156 2LY 0.8868
157 AQO 0.8867
158 J9W 0.8867
159 7WR 0.8865
160 5WY 0.8863
161 3MG 0.8862
162 8ZE 0.8861
163 KIA 0.8860
164 7MK 0.8858
165 J01 0.8857
166 KG1 0.8856
167 SIZ 0.8854
168 ISD 0.8854
169 8GK 0.8849
170 1X7 0.8848
171 OW7 0.8847
172 X09 0.8840
173 GOX 0.8839
174 RM1 0.8838
175 5MK 0.8834
176 MEW 0.8834
177 TSR 0.8834
178 BEU 0.8832
179 HA7 0.8831
180 B55 0.8831
181 DNF 0.8828
182 9KH 0.8820
183 15N 0.8818
184 FH2 0.8815
185 BDP 0.8815
186 GIV 0.8814
187 7FF 0.8813
188 3R6 0.8810
189 ALL 0.8809
190 TSS 0.8809
191 PE0 0.8809
192 BTY 0.8809
193 4HM 0.8809
194 XX3 0.8807
195 94W 0.8807
196 ADA 0.8807
197 HA5 0.8805
198 BDF 0.8803
199 H62 0.8803
200 5GU 0.8800
201 6CS 0.8799
202 HMH 0.8798
203 GCU 0.8796
204 LYL 0.8792
205 V6F 0.8790
206 HHT 0.8789
207 30G 0.8788
208 TWO 0.8787
209 BCU 0.8784
210 5JL 0.8781
211 AH8 0.8780
212 FUD 0.8780
213 MUA 0.8779
214 DIG 0.8777
215 6LW 0.8774
216 8VN 0.8770
217 AZ8 0.8768
218 4CS 0.8763
219 DHK 0.8763
220 G2F 0.8762
221 TAG 0.8761
222 IFL 0.8761
223 67X 0.8761
224 X05 0.8761
225 2GS 0.8759
226 6R8 0.8757
227 APZ 0.8757
228 3XR 0.8757
229 PQK 0.8753
230 GLO 0.8752
231 2EC 0.8752
232 DGJ 0.8751
233 AEH 0.8751
234 NFM 0.8750
235 ZZZ 0.8750
236 5PX 0.8748
237 HQJ 0.8748
238 0W8 0.8747
239 GL1 0.8744
240 226 0.8743
241 PQZ 0.8742
242 GXL 0.8742
243 5WU 0.8739
244 IAC 0.8739
245 CIP 0.8738
246 7B3 0.8738
247 7D2 0.8736
248 75K 0.8735
249 X0W 0.8734
250 AIN 0.8733
251 HDL 0.8732
252 K82 0.8730
253 XQK 0.8728
254 VOH 0.8727
255 MMA 0.8727
256 ICT 0.8724
257 GC2 0.8723
258 NID 0.8723
259 FA3 0.8722
260 PXL 0.8720
261 G4D 0.8719
262 JVN 0.8718
263 A7H 0.8718
264 DOR 0.8717
265 9PY 0.8716
266 FRU 0.8715
267 FX1 0.8713
268 2J9 0.8713
269 3AL 0.8713
270 2A9 0.8710
271 ARW 0.8709
272 4MU 0.8707
273 LPK 0.8707
274 NLA 0.8706
275 DMJ 0.8705
276 SHA 0.8705
277 1AL 0.8704
278 1KP 0.8704
279 AFR 0.8702
280 IF7 0.8701
281 CBF 0.8700
282 GYP 0.8700
283 SYR 0.8700
284 BM3 0.8698
285 1QP 0.8696
286 0N7 0.8696
287 3CR 0.8696
288 M1H 0.8693
289 ZON 0.8689
290 TXW 0.8687
291 AOS 0.8687
292 YIO 0.8686
293 7QS 0.8685
294 1U6 0.8684
295 5HY 0.8684
296 BZJ 0.8682
297 3BU 0.8682
298 GTL 0.8682
299 MNP 0.8681
300 F0J 0.8681
301 4AV 0.8679
302 AZ9 0.8678
303 MRW 0.8678
304 GTZ 0.8674
305 8VE 0.8672
306 6AP 0.8671
307 KBG 0.8669
308 7VJ 0.8669
309 CFA 0.8669
310 WOO 0.8668
311 CSN 0.8664
312 XEN 0.8664
313 DIN 0.8661
314 GZQ 0.8661
315 EVA 0.8659
316 3TJ 0.8659
317 QPR 0.8658
318 EA1 0.8657
319 7M6 0.8651
320 MQB 0.8650
321 FIX 0.8648
322 DEW 0.8648
323 1SV 0.8647
324 PEY 0.8647
325 KIF 0.8647
326 293 0.8645
327 NHG 0.8644
328 790 0.8644
329 GSY 0.8644
330 LCN 0.8643
331 YTX 0.8642
332 NLG 0.8642
333 GCV 0.8642
334 PSJ 0.8641
335 SHG 0.8640
336 1P3 0.8640
337 UEG 0.8640
338 A29 0.8638
339 YH7 0.8635
340 GLT 0.8632
341 TFU 0.8629
342 A7W 0.8624
343 42A 0.8622
344 7NI 0.8621
345 RNS 0.8620
346 KT7 0.8616
347 LZM 0.8615
348 948 0.8615
349 2CG 0.8613
350 QUS 0.8612
351 2D3 0.8612
352 GTC 0.8610
353 7QD 0.8609
354 OIA 0.8609
355 8W9 0.8608
356 OKM 0.8607
357 2SX 0.8607
358 TRC 0.8606
359 8IG 0.8606
360 G1P 0.8603
361 FCA 0.8602
362 MS0 0.8599
363 X1P 0.8596
364 SDD 0.8592
365 M3Q 0.8592
366 MIG 0.8588
367 209 0.8586
368 RXA 0.8584
369 S3P 0.8583
370 HJP 0.8582
371 LDR 0.8580
372 HJ7 0.8580
373 NLQ 0.8574
374 FA1 0.8574
375 P4B 0.8570
376 H33 0.8568
377 06B 0.8558
378 RNT 0.8553
379 GLY PRO 0.8551
380 CKX 0.8540
381 28N 0.8539
382 RPQ 0.8539
383 GLF 0.8528
384 GFP 0.8518
385 9AP 0.8513
386 86L 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L7V; Ligand: GNL; 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: 5l7v.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L7V; Ligand: GNL; 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: 5l7v.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback