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 A:803;
A:801;
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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: Q9Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q9Z 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MRH; Ligand: Q9Z; Similar sites found: 301
This union binding pocket(no: 1) in the query (biounit: 5mrh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RCU BUJ 0.02164 0.43332 0.918836
2 3AHO 3A2 0.01476 0.41599 1.06383
3 4OYA 1VE 0.008951 0.46007 1.2766
4 2WME NAP 0.01135 0.41351 1.42857
5 2WOX NDP 0.01494 0.42708 1.43149
6 4WOE ADP 0.009587 0.42554 1.43678
7 2E5A LAQ 0.004507 0.4467 1.44092
8 3AVR OGA 0.00404 0.40568 1.50659
9 2XCG XCG 0.02219 0.41348 1.53846
10 2WU6 DKI 0.002402 0.45264 1.5748
11 5LIA 6XN 0.04402 0.423 1.58046
12 2IV2 MGD 0.04508 0.40358 1.58046
13 5AXH GLC GLC GLC GLC 0.02387 0.40235 1.61812
14 5DMZ ADP 0.0006239 0.47363 1.64384
15 5MW8 ATP 0.0009076 0.47388 1.69851
16 3Q9O NAD 0.0185 0.40637 1.7134
17 3MVH WFE 0.0007557 0.48806 1.75439
18 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.004291 0.47272 1.75439
19 2JDR L20 0.004291 0.47272 1.75439
20 4OTH DRN 0.0001872 0.5062 1.75953
21 5LRT ADP 0.004482 0.44232 1.77165
22 4B2Z P5S 0.0007741 0.4983 1.78571
23 4WNK 453 0.0001438 0.52516 1.83946
24 5UIU 8CG 0.0001908 0.51883 1.85759
25 3LVW GSH 0.02312 0.4181 1.87861
26 4AUT FAD 0.04796 0.40398 1.92308
27 4YLL 4E3 0.0003965 0.49193 1.93906
28 2YAB AMP 0.000371 0.48704 1.93906
29 4ZUL UN1 0.03401 0.40377 1.94932
30 4UWJ MYA 0.01396 0.44994 1.9656
31 4UWJ 7L5 0.01396 0.44994 1.9656
32 5IQD GNP 0.002351 0.47048 1.96721
33 5IQD RIO 0.002475 0.47048 1.96721
34 1K0E TRP 0.009058 0.41229 1.98676
35 3IWJ NAD 0.01214 0.41016 1.98807
36 1Y57 MPZ 0.004187 0.44051 1.99115
37 4PAB THG 0.0156 0.40281 2.01149
38 4OAV ACP 0.01706 0.40091 2.01149
39 1OPK P16 0.01995 0.41589 2.0202
40 2WSA MYA 0.01835 0.45157 2.05479
41 2WSA 646 0.01835 0.45157 2.05479
42 3B6R ADP 0.005066 0.42679 2.09974
43 4YNU LGC 0.04113 0.41573 2.10158
44 1B7H LYS NLE LYS 0.03101 0.40923 2.12766
45 4HA6 FAD 0.01833 0.431 2.16535
46 4Z5W TYS ILE TYS THR GLN 0.01027 0.4255 2.18069
47 5L44 K26 0.003923 0.43223 2.19619
48 2IID FAD 0.04671 0.41609 2.20884
49 2IID PHE 0.04671 0.41609 2.20884
50 2BP1 NDP 0.02153 0.41869 2.22222
51 5SWB NAG BMA MAN MAN MAN MAN 0.01696 0.41433 2.31092
52 2E0N SAH 0.005256 0.4281 2.3166
53 4FE2 AIR 0.002098 0.43812 2.35294
54 2C91 NAP 0.01617 0.42526 2.36686
55 3THR C2F 0.002697 0.44019 2.38908
56 1V0O INR 0.008651 0.41743 2.43056
57 2FY3 CHT 0.03921 0.40274 2.45098
58 5DQ8 FLF 0.01442 0.41501 2.5
59 5N87 N66 0.0004358 0.50762 2.55591
60 4NJH SAM 0.01669 0.42114 2.6087
61 4NJH 2K8 0.01669 0.42114 2.6087
62 1U6R ADP 0.006351 0.42405 2.63158
63 2XVD AS6 0.01755 0.41628 2.64901
64 3A7R LAQ 0.04186 0.40434 2.67062
65 4FL3 ANP 0.003173 0.44478 2.67717
66 2A9D MTE 0.01554 0.40848 2.68817
67 5JZJ AN2 0.0008608 0.46443 2.6936
68 4IZY 1J2 0.003923 0.43832 2.71003
69 4KBA 1QM 0.00518 0.41666 2.71903
70 5W4W 9WG 0.02006 0.41577 2.71903
71 3DLG GWE 0.01069 0.45511 2.72727
72 1PG4 COA 0.02758 0.4222 2.76074
73 1PG4 PRX 0.02758 0.4222 2.76074
74 4GXQ ATP 0.02334 0.40127 2.7668
75 3OV6 MK0 0.0111 0.42915 2.77078
76 5T8U LPA 0.007075 0.41523 2.77778
77 1SOX MTE 0.01586 0.40804 2.7897
78 1WUB OTP 0.04514 0.40803 2.80899
79 4A0M NAD 0.04057 0.40087 2.82258
80 3LXN MI1 0.0001353 0.51102 2.83019
81 4NS3 NAD 0.00513 0.43062 2.84192
82 5BYZ 4WE 0.02675 0.40923 2.87356
83 2RKV COA 0.01618 0.42415 2.88248
84 2RKV ZBA 0.03074 0.4125 2.88248
85 3QCQ 3Q0 0.0008511 0.52817 2.88462
86 4I8P NAD 0.03415 0.407 2.88462
87 3ORK AGS 0.0006789 0.48388 2.89389
88 5LVP ATP 0.0002694 0.48372 2.89389
89 2XTS MTE 0.01085 0.41802 2.92683
90 4L9I 8PR 0.0002616 0.48971 2.97619
91 1ODJ GMP 0.01139 0.40743 2.97872
92 4GJ3 0XP 0.0359 0.40253 2.98013
93 2RIO ADP 0.001392 0.45423 2.99539
94 4ZEI LAO 0.006495 0.4399 3.00601
95 4O1P ANP 0.005625 0.42665 3.01724
96 2XMY CDK 0.00199 0.49638 3.02013
97 5TA6 79D 0.01602 0.417 3.07263
98 2JLD AG1 0.0007805 0.49168 3.09524
99 5LI1 ANP 0.0008086 0.47446 3.10734
100 2YNE YNE 0.01785 0.44693 3.125
101 2YNE NHW 0.01785 0.44693 3.125
102 1LSH PLD 0.01377 0.42303 3.1348
103 3G5D 1N1 0.03115 0.42456 3.14685
104 3RHJ NAP 0.0374 0.40889 3.16092
105 1F52 ADP 0.009586 0.40884 3.20513
106 3GD9 GLC BGC BGC BGC 0.002332 0.43851 3.26975
107 1WOR RED 0.01451 0.4192 3.2967
108 4AR8 IP8 GLY PRO ALA 0.009566 0.41326 3.29949
109 3T4L ZEA 0.005031 0.42904 3.33333
110 4WHZ 3NL 0.01291 0.44096 3.37662
111 1AKV FMN 0.0225 0.40517 3.40136
112 2CYB TYR 0.01562 0.40184 3.40557
113 4QTB 38Z 0.006869 0.43729 3.42105
114 4NM5 ADP 0.00689 0.42963 3.44828
115 3E9I XAH 0.02802 0.40698 3.44828
116 1REQ DCA 0.047 0.4079 3.45369
117 4YZC STU 0.006558 0.44703 3.45679
118 4FG8 ATP 0.001192 0.46603 3.49206
119 4U0I 0LI 0.03636 0.40224 3.49206
120 4ZS4 ATP 0.0009915 0.46594 3.58306
121 4H3P ANP 0.001419 0.45609 3.59116
122 5BVE 4VG 0.004252 0.47594 3.60111
123 5LYH 7B8 0.02545 0.41154 3.62694
124 3V8S 0HD 0.0004949 0.47618 3.65854
125 5EW9 5VC 0.01633 0.46089 3.69004
126 1PHK ATP 0.001221 0.46147 3.69128
127 5DEY 59T 0.01231 0.4453 3.7037
128 4NW6 2NS 0.02397 0.41291 3.71517
129 4ITH RCM 0.001339 0.46351 3.7415
130 5TV6 PML 0.01037 0.4023 3.75
131 4XV1 904 0.03567 0.40492 3.76712
132 5C03 AGS 0.006374 0.42398 3.80117
133 1NY5 ADP 0.01822 0.40143 3.87597
134 4BFM ANP 0.002474 0.44828 3.89222
135 4CQE CQE 0.01702 0.40819 3.95683
136 3RFA SAM 0.01618 0.40399 3.9604
137 3PDT ADP 0.0007452 0.46502 4
138 4YBN FAD 0.009344 0.43174 4.01786
139 1QY1 PRZ 0.01428 0.41203 4.02299
140 3UDZ ADP 0.0006543 0.47486 4.0568
141 4BTV RB3 0.002599 0.41252 4.06977
142 4M69 ANP 0.004885 0.43357 4.15335
143 4LOO SB4 0.007194 0.42138 4.15512
144 4BUY F37 0.03149 0.40433 4.16667
145 4BVA T3 0.02248 0.42172 4.1791
146 1W8S FBP 0.004654 0.42637 4.18251
147 5A6N U7E 0.0005401 0.47898 4.24028
148 5HX8 66P 0.0008001 0.48199 4.30464
149 3Q60 ATP 0.01001 0.41229 4.31267
150 1VHW ADN 0.01196 0.40184 4.34783
151 1HXD BTN 0.0117 0.41466 4.36137
152 5EOB 5QQ 0.04071 0.4174 4.38871
153 1NAA 6FA 0.02053 0.42918 4.43623
154 5KJW 53C 0.0006663 0.42979 4.68384
155 4TW7 37K 0.01459 0.4177 4.6875
156 1VRP ADP 0.009133 0.41211 4.72441
157 3C0G 3AM 0.002379 0.4381 4.8433
158 5USZ SKE 0.02888 0.40377 4.84429
159 3JU6 ANP 0.002218 0.42615 4.86486
160 3E2M E2M 0.03385 0.4002 4.86486
161 1NV8 MEQ 0.02087 0.41239 4.92958
162 1NV8 SAM 0.02087 0.41239 4.92958
163 3U40 ADN 0.01383 0.40332 4.95868
164 3KRR DQX 0.0008784 0.51533 5.08475
165 4I3V NAD 0.03832 0.40103 5.12295
166 1X7D ORN 0.04262 0.40584 5.14286
167 4WB7 ATP 0.01447 0.42781 5.18518
168 3ZJX BOG 0.0007442 0.46661 5.19031
169 1OUK 084 0.002356 0.50966 5.19126
170 3ALN ANP 0.01201 0.41408 5.19878
171 1OPB RET 0.01607 0.40776 5.22388
172 3TKI S25 0.003757 0.47345 5.26316
173 2Y6Q I7T 0.005308 0.46274 5.27638
174 3GNI ATP 0.00414 0.43715 5.27859
175 5TO8 7FM 0.03139 0.41298 5.31915
176 4LRJ ANP 0.001007 0.46111 5.32544
177 3PE2 E1B 0.006289 0.45609 5.34125
178 2R5T ANP 0.006673 0.42861 5.36193
179 2Z6D FMN 0.01198 0.41234 5.38462
180 5X8I SQZ 0.002514 0.44387 5.49133
181 4E1Z 0MX 0.00003544 0.54457 5.49828
182 1ICV FMN 0.01558 0.41174 5.52995
183 1YKI FMN 0.03432 0.40471 5.52995
184 4L3L 5FI 0.0003098 0.508 5.59211
185 4EMV 0R9 0.01457 0.40811 5.75221
186 3A5Z KAA 0.03082 0.40099 5.75916
187 3SXF BK5 0.001731 0.47497 5.78512
188 4P5Z Q7M 0.01758 0.42545 5.81717
189 1QX4 FAD 0.02826 0.41243 5.83942
190 2GQS C2R 0.001966 0.44457 5.90717
191 1ZY5 ANP 0.001235 0.45678 5.94059
192 4C2V YJA 0.0276 0.40732 5.96491
193 2PVN P63 0.002969 0.45602 5.96591
194 1LNM DTX 0.006001 0.42912 5.97826
195 1V5Y 4HC 0.0208 0.40838 5.99078
196 1V5Y FMN 0.02216 0.40838 5.99078
197 5XLY C2E 0.00243 0.4446 6.01504
198 2YKL NLD 0.001703 0.4451 6.01852
199 4P8K FAD 0.04057 0.42145 6.04167
200 4P8K 38C 0.04161 0.42145 6.04167
201 1XK9 P34 0.01101 0.41415 6.04651
202 3CBC DBS 0.0006994 0.4134 6.06061
203 4N70 2HX 0.01361 0.4397 6.09756
204 3NZK C90 0.0178 0.40378 6.10932
205 1FFU FAD 0.02544 0.41689 6.13497
206 3GQI ACP 0.004475 0.43154 6.19469
207 3ZKI WZV 0.01472 0.40602 6.21762
208 2DQU CPD 0.02887 0.40245 6.25
209 3SAO DBH 0.0007474 0.40156 6.25
210 4EUU BX7 0.002311 0.45854 6.26959
211 3B82 NAD 0.01217 0.41875 6.28019
212 2QCS ANP 0.0009859 0.47737 6.28571
213 3E8N VRA 0.005424 0.45861 6.45161
214 3E8N ATP 0.005424 0.45861 6.45161
215 4MSG 2C6 0.02781 0.41279 6.45161
216 5J62 FMN 0.0178 0.40194 6.49351
217 4WB6 ATP 0.0008001 0.48198 6.57143
218 2YAK OSV 0.00007583 0.53947 6.66667
219 4XTX 590 0.005925 0.44329 6.66667
220 5F7N NAG GAL FUC FUC A2G 0.02491 0.40292 6.66667
221 4KOT CE3 0.04497 0.40457 6.79012
222 1RE8 BD2 0.0009358 0.50056 6.85714
223 3FHI ANP 0.001188 0.47325 6.85714
224 3DAK ANP 0.01082 0.40852 6.89655
225 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.01088 0.42273 6.91489
226 5HWV MBN 0.00296 0.42169 6.92308
227 5HCY 60D 0.01688 0.43118 6.94864
228 1M15 ARG 0.006481 0.445 7.0028
229 1M15 ADP 0.006481 0.445 7.0028
230 5A89 FMN 0.04562 0.40778 7.05128
231 5A89 ADP 0.04562 0.40778 7.05128
232 3UIM ANP 0.01814 0.40153 7.05521
233 5A0R ACE GLU VAL ASN PRO 0.0294 0.40338 7.07071
234 5HQ0 LZ9 0.00297 0.44434 7.14286
235 1JJE BYS 0.007744 0.4236 7.20721
236 1VJY 460 0.005636 0.44571 7.26073
237 3PLS ANP 0.001019 0.46085 7.38255
238 5MW4 5JU 0.002956 0.47074 7.48503
239 2XG5 EC2 0.002787 0.42733 7.51445
240 2XG5 EC5 0.002787 0.42733 7.51445
241 3SLS ANP 0.003842 0.44062 7.56579
242 4GGZ BTN 0.01457 0.40002 7.82609
243 2TPI ILE VAL 0.001785 0.45119 7.86026
244 4K33 ACP 0.001978 0.4511 8
245 5ECP ATP 0.0453 0.40622 8.07175
246 2Z7R STU 0.01141 0.41692 8.09969
247 5HES 032 0.01781 0.40881 8.14332
248 3JQ3 ADP 0.005224 0.41912 8.19672
249 4QYN RTL 0.01095 0.41948 8.27068
250 1TT8 PHB 0.01126 0.42345 8.53659
251 4A4X JUP 0.01676 0.41461 8.60215
252 1KGI T4A 0.0008494 0.47717 8.66142
253 3NZ1 3NY 0.001948 0.40063 8.81226
254 5MY8 RXZ 0.002948 0.45156 8.87729
255 2ORO 228 0.0159 0.40241 8.99743
256 5XDT MB3 0.006267 0.44576 9.09091
257 2C78 PUL 0.04938 0.41473 9.1358
258 3H0L ADP 0.0009038 0.45271 9.20502
259 3EM0 CHD 0.01786 0.43076 9.42029
260 3E7O 35F 0.03791 0.40242 9.44444
261 4JR7 GNP 0.01723 0.40263 9.62567
262 5UKL SIX 0.0009271 0.48037 9.67742
263 3HRD FAD 0.008331 0.44766 9.7973
264 5D48 L96 0.005185 0.44065 9.86842
265 4TWP AXI 0.03376 0.41576 9.9631
266 5H2U 1N1 0.00113 0.46314 10.1124
267 3FW4 CAQ 0.01521 0.41533 10.1124
268 4GCZ FMN 0.0159 0.40621 10.1299
269 1KQB FMN 0.01192 0.41762 10.1382
270 1KQB BEZ 0.02448 0.4018 10.1382
271 2GC0 PAN 0.01558 0.4048 10.6383
272 1GT4 UNA 0.01003 0.41225 10.6918
273 2X4Z X4Z 0.01091 0.43314 10.8108
274 4O9S 2RY 0.01204 0.42196 11.1628
275 3P3G UKW 0.01488 0.41998 11.3333
276 3P3G 3P3 0.01488 0.41998 11.3333
277 4WUJ FMN 0.01876 0.40264 11.5646
278 3LXK MI1 0.00004629 0.54687 11.6208
279 4F9C 0SX 0.001109 0.45905 11.8056
280 2QHS OCA 0.005272 0.41893 11.8143
281 3G08 FEE 0.02963 0.42576 12.1212
282 4R38 RBF 0.001689 0.45653 12.1429
283 4X6F 3XU 0.005225 0.45549 12.381
284 2Z6C FMN 0.01606 0.406 12.4031
285 1T3Q FAD 0.02895 0.41487 12.5
286 1O44 852 0.01774 0.42624 12.963
287 5U98 1KX 0.003149 0.46824 13.1313
288 5L2J 70E 0.03602 0.42795 13.2653
289 5L2J 6UL 0.03436 0.42795 13.2653
290 2QHV OC9 0.005723 0.4146 13.3333
291 4RRG A3T 0.01952 0.40178 13.4752
292 1Q8Y ADP 0.0005935 0.47911 13.6729
293 4CNG SAH 0.03312 0.40068 13.7255
294 1IIU RTL 0.01237 0.41517 15.5172
295 1ERB ETR 0.03123 0.40201 15.847
296 5LJB RTL 0.007016 0.42574 17.7778
297 4QMN DB8 0.01333 0.42968 18.3871
298 1NCQ W11 0.004302 0.4344 20.5882
299 3BXF FBP 0.002931 0.44462 22.3529
300 3BXF 13P 0.009087 0.41638 22.3529
301 5MT9 SRO 0.02123 0.40792 28.5714
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