Receptor
PDB id Resolution Class Description Source Keywords
5MRH 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE VPS10P DOMAIN OF HUMAN SORTILIN/NTS COMPLEX WITH TRIAZOLONE 1 HOMO SAPIENS RECEPTOR VSP10P SORTILIN SIGNALING PROTEIN
Ref.: THE IDENTIFICATION OF NOVEL ACID ISOSTERE BASED INH OF THE VPS10P FAMILY SORTING RECEPTOR SORTILIN. BIOORG. MED. CHEM. LETT. V. 27 2629 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG B:1;
C:1;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
Q9Z A:805;
Valid;
none;
ic50 = 0.0000631 M
155.198 C7 H13 N3 O CC(C)...
PGE A:806;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MRH 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE VPS10P DOMAIN OF HUMAN SORTILIN/NTS COMPLEX WITH TRIAZOLONE 1 HOMO SAPIENS RECEPTOR VSP10P SORTILIN SIGNALING PROTEIN
Ref.: THE IDENTIFICATION OF NOVEL ACID ISOSTERE BASED INH OF THE VPS10P FAMILY SORTING RECEPTOR SORTILIN. BIOORG. MED. CHEM. LETT. V. 27 2629 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5MRI - Q9Y C9 H16 N4 O2 CC(C)CCn1c....
2 5MRH ic50 = 0.0000631 M Q9Z C7 H13 N3 O CC(C)CCN1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5MRI - Q9Y C9 H16 N4 O2 CC(C)CCn1c....
2 5MRH ic50 = 0.0000631 M Q9Z C7 H13 N3 O CC(C)CCN1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5MRI - Q9Y C9 H16 N4 O2 CC(C)CCn1c....
2 5MRH ic50 = 0.0000631 M Q9Z C7 H13 N3 O CC(C)CCN1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q9Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q9Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q9Z; Similar ligands found: 423
No: Ligand Similarity coefficient
1 XIZ 0.9754
2 3HP 0.9583
3 PBA 0.9569
4 4HP 0.9566
5 P80 0.9559
6 HHH 0.9521
7 HCI 0.9513
8 PO6 0.9500
9 AKG 0.9471
10 E4P 0.9453
11 GRO 0.9452
12 DI6 0.9442
13 OOG 0.9437
14 HPP 0.9435
15 URO 0.9428
16 PPY 0.9421
17 J0Z 0.9416
18 PBN 0.9406
19 FK8 0.9394
20 AEG 0.9390
21 N9J 0.9385
22 YPN 0.9385
23 AHN 0.9376
24 O45 0.9375
25 SSB 0.9372
26 PAC 0.9360
27 NYL 0.9351
28 3H2 0.9340
29 GLN 0.9334
30 GLU 0.9333
31 TYE 0.9324
32 RBJ 0.9323
33 BNF 0.9318
34 AEF 0.9317
35 P7Y 0.9317
36 YRL 0.9309
37 PMF 0.9307
38 OGA 0.9304
39 FOM 0.9291
40 7BC 0.9286
41 OTR 0.9284
42 DHY 0.9283
43 S8V 0.9279
44 LSQ 0.9277
45 SMN 0.9274
46 ISZ 0.9271
47 NFA 0.9271
48 PRA 0.9269
49 K7M 0.9267
50 PPT 0.9266
51 HF2 0.9255
52 8OZ 0.9253
53 7C3 0.9249
54 268 0.9248
55 A3M 0.9247
56 AG2 0.9241
57 HIS 0.9240
58 CXP 0.9235
59 MES 0.9233
60 F90 0.9231
61 3YP 0.9229
62 DHI 0.9229
63 4FA 0.9228
64 CFI 0.9228
65 BPW 0.9224
66 BHO 0.9217
67 BHH 0.9213
68 TYR 0.9212
69 SYC 0.9211
70 6FZ 0.9211
71 3PG 0.9207
72 QY9 0.9203
73 ARG 0.9201
74 PHE 0.9199
75 QMP 0.9198
76 ENO 0.9193
77 ONL 0.9192
78 GWM 0.9192
79 MUC 0.9191
80 SEP 0.9190
81 1BN 0.9189
82 49F 0.9189
83 OHJ 0.9186
84 5XB 0.9184
85 LYS 0.9183
86 EN1 0.9182
87 HL4 0.9181
88 0L1 0.9180
89 S0W 0.9179
90 5XA 0.9178
91 KMH 0.9175
92 ENW 0.9174
93 152 0.9173
94 DPN 0.9171
95 DZA 0.9169
96 13P 0.9169
97 MHO 0.9167
98 HIC 0.9166
99 DIR 0.9161
100 G3P 0.9159
101 HSO 0.9156
102 1X4 0.9154
103 TIH 0.9151
104 B40 0.9150
105 GP9 0.9144
106 I1E 0.9143
107 258 0.9140
108 2HG 0.9139
109 HXY 0.9137
110 2IT 0.9137
111 YIE 0.9137
112 N4B 0.9133
113 ORN 0.9129
114 R9M 0.9126
115 DHM 0.9124
116 KDG 0.9117
117 9YT 0.9117
118 HFA 0.9110
119 P58 0.9107
120 SPA 0.9106
121 4TB 0.9103
122 DTY 0.9101
123 DGN 0.9101
124 1DJ 0.9101
125 B85 0.9097
126 DHC 0.9097
127 FEH 0.9096
128 3OL 0.9096
129 PEL 0.9090
130 DGL 0.9088
131 HY1 0.9088
132 3LR 0.9087
133 9J3 0.9087
134 PJL 0.9085
135 LT1 0.9085
136 RMN 0.9084
137 3C4 0.9081
138 9ON 0.9079
139 8SZ 0.9076
140 264 0.9076
141 11C 0.9076
142 650 0.9076
143 URP 0.9075
144 B3U 0.9075
145 ACA 0.9074
146 GUA 0.9071
147 AHC 0.9065
148 PGH 0.9059
149 X1R 0.9058
150 2BX 0.9057
151 SOR 0.9057
152 ALA ALA 0.9056
153 GGL 0.9054
154 OHP 0.9053
155 1PS 0.9052
156 2HC 0.9049
157 UN1 0.9048
158 MNN 0.9048
159 YF3 0.9047
160 GRQ 0.9046
161 LDP 0.9045
162 HGA 0.9043
163 S2G 0.9038
164 7WG 0.9038
165 3QO 0.9035
166 5DL 0.9035
167 MXN 0.9031
168 TEG 0.9031
169 3HG 0.9028
170 64Z 0.9027
171 RP3 0.9026
172 PRO GLY 0.9026
173 269 0.9018
174 HJH 0.9016
175 PEA 0.9016
176 FF3 0.9016
177 4BF 0.9013
178 SD4 0.9012
179 ONH 0.9008
180 GPJ 0.9005
181 Q03 0.9005
182 263 0.9004
183 F98 0.9004
184 TZP 0.9002
185 4FP 0.9001
186 S24 0.9000
187 LUQ 0.8994
188 TZM 0.8994
189 F06 0.8990
190 HG3 0.8990
191 HPS 0.8986
192 MTL 0.8986
193 PFF 0.8986
194 M1T 0.8983
195 GLO 0.8982
196 ENV 0.8980
197 NNH 0.8979
198 XUL 0.8978
199 2FM 0.8977
200 APG 0.8977
201 SME 0.8977
202 SYM 0.8976
203 36M 0.8976
204 KPA 0.8974
205 CLT 0.8972
206 MEQ 0.8971
207 HBU 0.8970
208 4LR 0.8969
209 CFA 0.8968
210 MP5 0.8966
211 271 0.8966
212 DHR 0.8965
213 2UB 0.8961
214 E79 0.8961
215 HHI 0.8960
216 ISA 0.8959
217 Z70 0.8956
218 GPF 0.8954
219 3OM 0.8954
220 SOL 0.8953
221 G3H 0.8952
222 FUD 0.8950
223 N6C 0.8949
224 3S5 0.8949
225 HPN 0.8945
226 9RW 0.8942
227 I4B 0.8941
228 B41 0.8939
229 SHV 0.8938
230 R2P 0.8934
231 DYT 0.8933
232 GGB 0.8933
233 9W5 0.8931
234 M6H 0.8930
235 PHI 0.8927
236 NLE 0.8927
237 RB5 0.8926
238 GLR 0.8922
239 LYN 0.8921
240 7UC 0.8921
241 TYC 0.8920
242 4VY 0.8919
243 MET 0.8917
244 5RP 0.8915
245 F9P 0.8915
246 AT3 0.8912
247 DLY 0.8909
248 GVA 0.8906
249 56D 0.8903
250 4TP 0.8901
251 61M 0.8898
252 HSX 0.8896
253 UA5 0.8893
254 DAH 0.8891
255 CEE 0.8890
256 CCE 0.8890
257 NFM 0.8887
258 IVL 0.8885
259 TPA 0.8884
260 DER 0.8884
261 CHH 0.8879
262 5WZ 0.8879
263 8GL 0.8879
264 CS2 0.8877
265 TAG 0.8876
266 YOF 0.8875
267 KMT 0.8875
268 QH3 0.8874
269 0VT 0.8873
270 LL2 0.8873
271 9BF 0.8872
272 IZC 0.8872
273 0OC 0.8868
274 CCD 0.8867
275 3QM 0.8865
276 BRH 0.8863
277 MEV 0.8862
278 HSM 0.8862
279 RP5 0.8862
280 6L6 0.8859
281 M74 0.8857
282 OCT 0.8857
283 14W 0.8856
284 IOP 0.8856
285 QUS 0.8855
286 REL 0.8853
287 NM3 0.8852
288 9GB 0.8852
289 7OD 0.8850
290 OEG 0.8849
291 MHN 0.8848
292 2FT 0.8848
293 DAV 0.8847
294 4PN 0.8845
295 DXP 0.8844
296 MLZ 0.8842
297 AE3 0.8840
298 VKC 0.8840
299 SDD 0.8839
300 Q06 0.8838
301 1H1 0.8838
302 NTU 0.8837
303 LX1 0.8835
304 XYH 0.8834
305 OJM 0.8827
306 MED 0.8824
307 KQY 0.8822
308 IP8 0.8821
309 MVH 0.8821
310 CXF 0.8821
311 S2P 0.8816
312 LPK 0.8815
313 OSE 0.8814
314 SG3 0.8811
315 GLL 0.8810
316 OKG 0.8810
317 HPV 0.8809
318 DEZ 0.8805
319 RTK 0.8805
320 DAL DAL 0.8803
321 KTA 0.8802
322 M45 0.8801
323 LTL 0.8800
324 GVM 0.8799
325 RNS 0.8799
326 RBL 0.8797
327 41K 0.8797
328 PSJ 0.8797
329 C53 0.8796
330 FIX 0.8793
331 PC 0.8793
332 API 0.8791
333 TPO 0.8791
334 1GP 0.8787
335 RCV 0.8786
336 5LD 0.8785
337 5FX 0.8781
338 IXW 0.8780
339 CUW 0.8780
340 C5A 0.8779
341 ABF 0.8777
342 PZI 0.8777
343 OCA 0.8776
344 GNW 0.8775
345 MAH 0.8772
346 XRX 0.8770
347 DXG 0.8763
348 LNO 0.8760
349 LVD 0.8759
350 LFC 0.8753
351 8EW 0.8753
352 LLH 0.8752
353 CIR 0.8750
354 HMS 0.8749
355 PML 0.8746
356 AL0 0.8746
357 0A1 0.8745
358 I38 0.8743
359 SHI 0.8742
360 DAR 0.8742
361 MSE 0.8737
362 R5P 0.8735
363 6NA 0.8735
364 DII 0.8732
365 ZZU 0.8725
366 2JJ 0.8725
367 KYN 0.8717
368 RUJ 0.8711
369 LGT 0.8709
370 ILO 0.8706
371 RNT 0.8706
372 3VW 0.8705
373 B09 0.8704
374 IYR 0.8701
375 HWD 0.8701
376 5OY 0.8701
377 TX4 0.8700
378 GCO 0.8700
379 BZQ 0.8699
380 3CR 0.8697
381 NWH 0.8697
382 58X 0.8694
383 FOC 0.8692
384 K6V 0.8689
385 PG3 0.8689
386 RAT 0.8688
387 6MW 0.8688
388 GOJ 0.8686
389 JX7 0.8683
390 PG0 0.8681
391 16D 0.8671
392 XYL 0.8670
393 DX5 0.8663
394 KPC 0.8661
395 NFZ 0.8661
396 M75 0.8660
397 NSB 0.8660
398 S7A 0.8659
399 2D8 0.8656
400 4CF 0.8654
401 JZ7 0.8652
402 XLS 0.8640
403 GLY GLY GLY 0.8630
404 JFJ 0.8627
405 IAR 0.8626
406 CLU 0.8626
407 XRS 0.8620
408 6C9 0.8619
409 RQD 0.8617
410 MD0 0.8614
411 IPO 0.8607
412 ROR 0.8599
413 5TO 0.8591
414 GRF 0.8588
415 5PV 0.8586
416 NPI 0.8583
417 AOS 0.8583
418 JZA 0.8579
419 3BU 0.8569
420 SBK 0.8551
421 848 0.8548
422 F52 0.8539
423 7A8 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MRH; Ligand: Q9Z; 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: 5mrh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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