Receptor
PDB id Resolution Class Description Source Keywords
4X6K 1.94 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE INTRAMOLECULAR TRANS-SIALIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH SIASTATIN B RUMINOCOCCUS GNAVUS CC55_001C INTRAMOLECULAR TRANS-SIALIDASE SIALIDASE NEURAMINIDASE SB INHIBITOR COMPLEX HYDROLASE ANHYDROSIALIDASE
Ref.: DISCOVERY OF INTRAMOLECULAR TRANS-SIALIDASES IN HUM MICROBIOTA SUGGESTS NOVEL MECHANISMS OF MUCOSAL ADA NAT COMMUN V. 6 7624 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3XR A:802;
 Valid;
 none;
 ic50 = 0.00487 mM
219.215 C8 H15 N2 O5 CC(=O...
ACE A:801;
 Invalid;
 none;
 submit data
44.053 C2 H4 O CC=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6K 1.94 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE INTRAMOLECULAR TRANS-SIALIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH SIASTATIN B RUMINOCOCCUS GNAVUS CC55_001C INTRAMOLECULAR TRANS-SIALIDASE SIALIDASE NEURAMINIDASE SB INHIBITOR COMPLEX HYDROLASE ANHYDROSIALIDASE
Ref.: DISCOVERY OF INTRAMOLECULAR TRANS-SIALIDASES IN HUM MICROBIOTA SUGGESTS NOVEL MECHANISMS OF MUCOSAL ADA NAT COMMUN V. 6 7624 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
2 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
3 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
4 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
2 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
3 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
4 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
3 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
4 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
5 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
6 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
7 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
8 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
9 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
10 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
11 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
12 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
13 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
14 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
15 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
16 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
17 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
18 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
19 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
20 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
21 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
22 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
23 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
24 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
25 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3XR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3XR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3XR; Similar ligands found: 329
No: Ligand Similarity coefficient
1 DJN 0.9688
2 IFG 0.9613
3 NGA 0.9609
4 A2G 0.9578
5 BBK 0.9373
6 GDL 0.9348
7 NAG 0.9286
8 NDG 0.9209
9 SNO 0.9208
10 RNO 0.9203
11 KMY 0.9193
12 4NS 0.9188
13 ZPF 0.9183
14 W81 0.9183
15 NOK 0.9178
16 K4V 0.9177
17 3VX 0.9164
18 12T 0.9159
19 3N1 0.9149
20 ST3 0.9146
21 4NP 0.9139
22 VC3 0.9135
23 EV2 0.9134
24 K82 0.9131
25 549 0.9130
26 IQ5 0.9127
27 ST2 0.9127
28 NSG 0.9121
29 657 0.9118
30 QIV 0.9098
31 Y0V 0.9090
32 86L 0.9078
33 S8A 0.9070
34 GJP 0.9065
35 6KT 0.9062
36 PQZ 0.9060
37 MZM 0.9051
38 Y3L 0.9039
39 PNP 0.9036
40 AJ1 0.9034
41 IAC 0.9033
42 8WO 0.9028
43 L1O 0.9022
44 6FB 0.9019
45 DVQ 0.9013
46 27B 0.9008
47 EPR 0.9004
48 A7N 0.8999
49 3R4 0.8997
50 HNT 0.8994
51 363 0.8993
52 HHT 0.8991
53 HHS 0.8989
54 AES 0.8983
55 PPN 0.8977
56 4I8 0.8972
57 E7S 0.8972
58 X0U 0.8970
59 N4E 0.8967
60 SIZ 0.8963
61 4MB 0.8961
62 F4K 0.8958
63 AZM 0.8956
64 94W 0.8956
65 3VS 0.8955
66 9FH 0.8954
67 4BY 0.8950
68 TXW 0.8950
69 OQC 0.8949
70 9KZ 0.8948
71 36M 0.8946
72 4BL 0.8943
73 7O4 0.8941
74 N91 0.8940
75 9NB 0.8939
76 L1T 0.8938
77 1A5 0.8935
78 2O8 0.8932
79 S7G 0.8930
80 EUE 0.8929
81 428 0.8919
82 CWJ 0.8919
83 A7H 0.8916
84 AAN 0.8915
85 OW7 0.8913
86 UNJ 0.8910
87 FDR 0.8906
88 2GS 0.8901
89 JBZ 0.8899
90 8D6 0.8899
91 Z13 0.8894
92 PRL 0.8893
93 GO2 0.8886
94 54E 0.8884
95 XCG 0.8882
96 LTM 0.8882
97 5LA 0.8881
98 FBF 0.8881
99 RSV 0.8880
100 3ZB 0.8879
101 S7J 0.8878
102 PNZ 0.8877
103 9ZE 0.8872
104 NLA 0.8868
105 1HN 0.8866
106 4RU 0.8865
107 EYV 0.8865
108 AM4 0.8865
109 BM3 0.8865
110 ZHA 0.8864
111 BPN 0.8862
112 ANN 0.8859
113 88L 0.8858
114 MD6 0.8857
115 9R5 0.8854
116 0F3 0.8853
117 LLH 0.8853
118 K7H 0.8852
119 6P3 0.8849
120 PQS 0.8847
121 S0E 0.8846
122 0OK 0.8846
123 ZEC 0.8844
124 E5X 0.8843
125 LR5 0.8843
126 TSR 0.8841
127 I3E 0.8841
128 15N 0.8840
129 MS0 0.8840
130 UA5 0.8839
131 L14 0.8837
132 B41 0.8837
133 4CM 0.8837
134 BHQ 0.8837
135 PA5 0.8835
136 LQ2 0.8834
137 3AE 0.8833
138 54Z 0.8831
139 HRM 0.8827
140 SNG 0.8826
141 GF4 0.8825
142 9BF 0.8820
143 EV3 0.8820
144 SKF 0.8818
145 6FZ 0.8816
146 5GT 0.8814
147 3W3 0.8813
148 3W6 0.8813
149 TWO 0.8813
150 0JD 0.8811
151 G14 0.8809
152 KDV 0.8808
153 KP2 0.8807
154 F02 0.8804
155 2QC 0.8803
156 6SD 0.8800
157 PQM 0.8800
158 SLS 0.8799
159 CSN 0.8796
160 BEU 0.8791
161 9H2 0.8791
162 ZYX 0.8788
163 4JE 0.8784
164 80G 0.8782
165 EE8 0.8782
166 NK5 0.8780
167 4NZ 0.8774
168 I2E 0.8774
169 PFL 0.8771
170 J38 0.8769
171 GF1 0.8767
172 8NX 0.8766
173 8NB 0.8765
174 6NI 0.8764
175 3VQ 0.8762
176 AMH 0.8760
177 GNL 0.8757
178 THA 0.8757
179 IOS 0.8756
180 1FD 0.8755
181 TRP 0.8755
182 SYE 0.8753
183 PH2 0.8753
184 6VD 0.8753
185 AVO 0.8750
186 P9E 0.8748
187 4NM 0.8748
188 0FN 0.8748
189 7QD 0.8747
190 68A 0.8747
191 J6W 0.8743
192 BA5 0.8741
193 HHR 0.8741
194 3W8 0.8740
195 4JQ 0.8740
196 GNM 0.8736
197 K48 0.8734
198 BL0 0.8733
199 8ZE 0.8733
200 27K 0.8732
201 259 0.8730
202 BGU 0.8730
203 2K8 0.8729
204 AU8 0.8726
205 TMG 0.8725
206 PQK 0.8725
207 JMG 0.8724
208 YI6 0.8722
209 PRF 0.8722
210 S0D 0.8721
211 YE6 0.8721
212 QBP 0.8720
213 N2I 0.8719
214 MSR 0.8719
215 KLE 0.8718
216 JXK 0.8717
217 HJ7 0.8717
218 RES 0.8717
219 2KA 0.8715
220 LOG 0.8715
221 CKA 0.8715
222 A5Q 0.8711
223 LFQ 0.8711
224 A5P 0.8709
225 92P 0.8706
226 BNX 0.8706
227 3QV 0.8706
228 JDN 0.8705
229 ODO 0.8704
230 4CN 0.8704
231 C8O 0.8703
232 CPZ 0.8701
233 LGT 0.8701
234 BCU 0.8700
235 BQ2 0.8699
236 4NB 0.8694
237 EVF 0.8694
238 7FU 0.8693
239 7MW 0.8691
240 EF0 0.8691
241 DHC 0.8689
242 QME 0.8688
243 7N8 0.8686
244 JCZ 0.8686
245 IOP 0.8685
246 HBO 0.8685
247 ALX 0.8684
248 0FR 0.8679
249 NFM 0.8679
250 I4D 0.8679
251 ODK 0.8678
252 MP5 0.8677
253 1F1 0.8674
254 H5B 0.8673
255 MAJ 0.8673
256 2F8 0.8672
257 A4N 0.8665
258 RKN 0.8664
259 4JC 0.8663
260 2GQ 0.8660
261 61M 0.8659
262 MQG 0.8658
263 ST1 0.8657
264 MUR 0.8656
265 2BX 0.8656
266 1CY 0.8652
267 EUH 0.8649
268 RA7 0.8648
269 0FK 0.8643
270 HCT 0.8643
271 SJK 0.8643
272 FCW 0.8642
273 D2G 0.8640
274 S0G 0.8640
275 DRG 0.8638
276 3VW 0.8635
277 GNY 0.8634
278 U7E 0.8630
279 MAG 0.8630
280 4AA 0.8629
281 SNU 0.8623
282 IPE 0.8622
283 4AF 0.8622
284 KBZ 0.8622
285 1BW 0.8621
286 TCR 0.8618
287 9UL 0.8616
288 A5E 0.8614
289 PYU 0.8614
290 LPK 0.8613
291 CFA 0.8612
292 4TU 0.8612
293 YZ9 0.8612
294 0UL 0.8611
295 H4B 0.8610
296 8V8 0.8608
297 PZM 0.8608
298 4BZ 0.8604
299 M4S 0.8600
300 FT6 0.8598
301 PQ0 0.8598
302 KW7 0.8595
303 SN4 0.8593
304 0OL 0.8592
305 JWB 0.8591
306 DNA 0.8588
307 FCD 0.8585
308 E1T 0.8584
309 LR8 0.8581
310 K3D 0.8581
311 JOB 0.8579
312 RYV 0.8577
313 5DS 0.8567
314 44V 0.8567
315 MR1 0.8556
316 QMS 0.8556
317 ARP 0.8554
318 AEG 0.8553
319 CIT 0.8552
320 5WZ 0.8552
321 ES2 0.8538
322 5TY 0.8537
323 KYA 0.8536
324 D3G 0.8532
325 B62 0.8531
326 L15 0.8530
327 C1M 0.8528
328 H75 0.8521
329 0NX 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6K; Ligand: 3XR; 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: 4x6k.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback