Receptor
PDB id Resolution Class Description Source Keywords
5LUB 2.1 Å NON-ENZYME: OTHER 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
3Y7 B:304;
Valid;
none;
ic50 = 0.7 uM
220.228 C10 H12 N4 O2 c1cc(...
NAG NAG A:304;
B:301;
A:302;
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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LUB 2.1 Å NON-ENZYME: OTHER 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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: 3Y7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3Y7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LUB; Ligand: 3Y7; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 5lub.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AFN NAP 0.01887 0.42326 1.55039
2 5L53 NAP 0.01282 0.41943 1.9084
3 4PVR ASP 0.01831 0.40387 2.29008
4 1VYP FMN 0.007345 0.43987 2.67176
5 1VYP TNF 0.007003 0.43955 2.67176
6 2OHH FMN 0.03093 0.40027 2.67176
7 3UTU 1TS 0.04359 0.40496 2.7027
8 2CFC NAD 0.0243 0.41303 2.8
9 1FDQ HXA 0.03626 0.40342 3.05344
10 2Q3R FMN 0.01211 0.4207 3.43511
11 4JIQ FMN 0.02512 0.4094 3.43511
12 4JIQ 1L5 0.02512 0.4094 3.43511
13 4ZA2 NAD 0.04692 0.40001 3.55731
14 1QK3 5GP 0.02882 0.40817 3.86266
15 1ICP FMN 0.01434 0.42683 4.19847
16 5L4S NAP 0.02157 0.42338 4.19847
17 5L4S 6KX 0.02157 0.42338 4.19847
18 2HSA FMN 0.03772 0.40246 4.19847
19 3H11 ALA ILE GLU THR ASA 0.0000001702 0.66482 4.58015
20 1DFO PLG 0.01716 0.41071 4.96183
21 1IYK MYA 0.03261 0.4093 5.34351
22 3DEK RXD 0.0002298 0.51974 5.62249
23 5X8G S0N 0.01182 0.44875 5.72519
24 5THQ NDP 0.01183 0.42982 5.88235
25 3KRU FMN 0.04914 0.40101 6.10687
26 1Z06 GNP 0.02238 0.41145 6.34921
27 5C5H 4YB 0.01937 0.41578 6.48855
28 4M1U MBG A2G 0.0076 0.43772 7.14286
29 2BOS GLA GAL GLC 0.002354 0.43614 7.35294
30 2BOS GLA GAL GLC NBU 0.002363 0.43544 7.35294
31 4B0T ADP 0.0336 0.40064 7.63359
32 3R5J ACE ALA ASP VAL ALA ASA 0.000002132 0.62345 8.03571
33 3PA8 621 0.000198 0.46117 8.26772
34 3P3G UKW 0.0277 0.41062 8.39695
35 3P3G 3P3 0.0277 0.41062 8.39695
36 3S7D SAH 0.01417 0.40895 8.39695
37 5GVL PLG 0.04279 0.40923 8.77863
38 5GVL GI8 0.04279 0.40923 8.77863
39 1O6B ADP 0.01129 0.41088 9.46746
40 1FLM FMN 0.02483 0.40538 9.83607
41 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.01527 0.41186 12.5
42 4J7U NAP 0.03906 0.41585 18.3206
43 4J7U YTZ 0.03906 0.41585 18.3206
44 1Z6Z NAP 0.04962 0.40006 18.3206
45 5JFT ACE ASP GLU VAL ASP 0QE 0.000001815 0.61905 20.8835
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