Receptor
PDB id Resolution Class Description Source Keywords
5LUA 2 Å EC: 3.4.22.34 CRYSTAL STRUCTURE OF HUMAN LEGUMAIN (AEP) IN COMPLEX WITH CO HOMO SAPIENS CYSTEINE PROTEASE ALLOSTERIC INHIBITOR ASPARAGINYL ENDOPEPALZHEIMER-prime S DISEASE HYDROLASE
Ref.: INHIBITION OF DELTA-SECRETASE IMPROVES COGNITIVE FU IN MOUSE MODELS OF ALZHEIMER'S DISEASE. NAT COMMUN V. 8 14740 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG C:1;
E:1;
D:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG A:301;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
5KN B:304;
 Valid;
 none;
 submit data
263.335 C14 H21 N3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LUB 2.1 Å EC: 3.4.22.34 CRYSTAL STRUCTURE OF HUMAN LEGUMAIN (AEP) IN COMPLEX WITH CO HOMO SAPIENS CYSTEINE PROTEASE ALLOSTERIC INHIBITOR ASPARAGINYL ENDOPEPALZHEIMER-prime S DISEASE HYDROLASE
Ref.: INHIBITION OF DELTA-SECRETASE IMPROVES COGNITIVE FU IN MOUSE MODELS OF ALZHEIMER'S DISEASE. NAT COMMUN V. 8 14740 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5KN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5KN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5KN; Similar ligands found: 241
No: Ligand Similarity coefficient
1 FX5 0.9427
2 43G 0.9341
3 9XZ 0.9339
4 HKK 0.9281
5 T1D 0.9212
6 69W 0.9205
7 0MB 0.9189
8 0SX 0.9162
9 Q8G 0.9123
10 Q8D 0.9112
11 WDW 0.9107
12 6JO 0.9102
13 SU9 0.9080
14 6JM 0.9078
15 SNJ 0.9077
16 K4T 0.9062
17 LNN 0.9047
18 WM9 0.9047
19 4B2 0.9035
20 1V4 0.9034
21 ROL 0.9022
22 3WL 0.9022
23 5UH 0.9020
24 VRV 0.9014
25 FSE 0.9010
26 XO3 0.9000
27 DFL 0.8991
28 4UB 0.8972
29 20D 0.8962
30 QUE 0.8956
31 BHF 0.8952
32 KMP 0.8949
33 Q7U 0.8947
34 E3U 0.8943
35 PIQ 0.8939
36 K8W 0.8937
37 NIF 0.8936
38 N88 0.8935
39 QR2 0.8927
40 34L 0.8919
41 8HH 0.8919
42 UN3 0.8911
43 FZ6 0.8901
44 A73 0.8898
45 5P3 0.8894
46 272 0.8890
47 6NZ 0.8889
48 1V1 0.8888
49 77X 0.8887
50 MYU 0.8885
51 49P 0.8883
52 KM2 0.8879
53 GG5 0.8879
54 IK1 0.8870
55 LIG 0.8869
56 AED 0.8866
57 5F8 0.8864
58 CUE 0.8863
59 1FE 0.8862
60 5V5 0.8859
61 362 0.8858
62 DFV 0.8854
63 3JC 0.8853
64 3DE 0.8852
65 6XC 0.8848
66 1V3 0.8846
67 KWB 0.8841
68 BRY 0.8840
69 LU2 0.8839
70 40N 0.8839
71 V2Z 0.8835
72 BL7 0.8835
73 AGI 0.8833
74 HH6 0.8830
75 STS 0.8830
76 S45 0.8830
77 20P 0.8826
78 DDC 0.8825
79 1CM 0.8825
80 3C5 0.8825
81 1ER 0.8823
82 25F 0.8822
83 E9L 0.8822
84 FOY 0.8820
85 M3W 0.8819
86 FZ0 0.8819
87 1AJ 0.8814
88 IDZ 0.8810
89 57D 0.8810
90 MYC 0.8810
91 NU3 0.8807
92 57U 0.8807
93 BTD 0.8806
94 4AU 0.8803
95 L5D 0.8801
96 509 0.8796
97 2PW 0.8796
98 PZB 0.8795
99 DX2 0.8791
100 BIT 0.8790
101 6TJ 0.8787
102 LI7 0.8787
103 S1D 0.8780
104 78P 0.8769
105 517 0.8768
106 YEX 0.8768
107 YE7 0.8765
108 U7E 0.8761
109 3F4 0.8760
110 U12 0.8759
111 0LO 0.8756
112 36I 0.8755
113 XEZ 0.8754
114 A6W 0.8752
115 D25 0.8752
116 2GE 0.8752
117 73U 0.8750
118 5V6 0.8748
119 F40 0.8742
120 SAK 0.8741
121 BL6 0.8741
122 6QT 0.8741
123 YE6 0.8737
124 6DH 0.8736
125 AUV 0.8736
126 P4L 0.8733
127 YZ9 0.8732
128 MVJ 0.8731
129 WVV 0.8729
130 BBP 0.8728
131 I0G 0.8727
132 AVA 0.8726
133 X2L 0.8725
134 5FL 0.8724
135 90G 0.8724
136 1AV 0.8722
137 1FL 0.8720
138 L1T 0.8720
139 6BK 0.8719
140 L3L 0.8718
141 SZ5 0.8718
142 JHY 0.8718
143 LF5 0.8713
144 CC6 0.8711
145 GUS 0.8711
146 2LW 0.8711
147 LRW 0.8710
148 IPJ 0.8705
149 DXK 0.8701
150 JF5 0.8700
151 BN1 0.8699
152 NAR 0.8699
153 D1G 0.8697
154 A05 0.8697
155 GB2 0.8696
156 ALA PHE 0.8693
157 BJ4 0.8692
158 IQQ 0.8691
159 JVB 0.8689
160 AO6 0.8688
161 8RK 0.8687
162 FNT 0.8684
163 WLH 0.8683
164 AB3 0.8681
165 6F3 0.8681
166 X8E 0.8680
167 108 0.8680
168 KXN 0.8680
169 1CE 0.8678
170 MT6 0.8677
171 P9I 0.8677
172 6FX 0.8677
173 3GX 0.8676
174 T21 0.8675
175 8XT 0.8674
176 MKN 0.8673
177 VT3 0.8671
178 Z3R 0.8669
179 PP1 0.8668
180 338 0.8666
181 Q4G 0.8664
182 553 0.8663
183 B4L 0.8663
184 HWB 0.8662
185 BZM 0.8661
186 6DQ 0.8658
187 7M5 0.8654
188 PP2 0.8654
189 OTA 0.8651
190 761 0.8651
191 U14 0.8650
192 O9Q 0.8649
193 TCR 0.8649
194 22T 0.8648
195 2OX 0.8645
196 RKY 0.8645
197 7G2 0.8644
198 97K 0.8637
199 JVD 0.8633
200 VKE 0.8633
201 4RG 0.8629
202 CDJ 0.8629
203 UMP 0.8629
204 AIR 0.8628
205 801 0.8627
206 RGK 0.8623
207 LC1 0.8623
208 VM1 0.8623
209 4G2 0.8623
210 0H5 0.8621
211 CWE 0.8618
212 RI2 0.8617
213 UN9 0.8613
214 EYA 0.8612
215 0OM 0.8608
216 OA5 0.8608
217 RF2 0.8607
218 4JW 0.8607
219 T5J 0.8602
220 II4 0.8600
221 5F5 0.8598
222 9F5 0.8597
223 CFK 0.8596
224 HA6 0.8591
225 1XS 0.8569
226 HUL 0.8569
227 A9B 0.8567
228 KU1 0.8563
229 J1K 0.8561
230 DQH 0.8555
231 NKI 0.8552
232 S62 0.8551
233 LR2 0.8548
234 6KN 0.8548
235 BUX 0.8545
236 PVP 0.8545
237 4FF 0.8540
238 Q92 0.8538
239 TI7 0.8538
240 5NN 0.8527
241 BL4 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LUB; Ligand: 3Y7; 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: 5lub.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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