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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 1443 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 1205 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 1039 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 with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 5lub.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2JAH NDP 0.809717
2 2JAP NDP 0.809717
3 5T2U NAP 1.20968
4 5OVL NAP 1.52672
5 3AY6 NAI 1.52672
6 3AFN NAP 1.55039
7 5OVK NDP 1.5625
8 2Q2V NAD 1.56863
9 5L53 NAP 1.9084
10 5H4S RAM 1.9084
11 4POW OP1 1.9084
12 4PVR ASP 2.29008
13 3HQP FDP 2.29008
14 1E3W NAD 2.29885
15 5O98 NAP 2.52366
16 1VYP TNF 2.67176
17 1VYP FMN 2.67176
18 6GQM F8H 2.67176
19 2OHH FMN 2.67176
20 1GEE NAD 2.68199
21 2ZAT NAP 2.69231
22 1A2C 34H LEU PRJ OAR 2.7027
23 2CFC NAD 2.8
24 1LH0 PRP 2.8169
25 1LH0 ORO 2.8169
26 6EMU SAM 3.04569
27 1XG5 NAP 3.05344
28 1FDQ HXA 3.05344
29 6CI9 NAP 3.0888
30 2Q3R FMN 3.43511
31 4WXG 2BO 3.43511
32 6GBX S77 3.43511
33 4JIQ FMN 3.43511
34 4JIQ 1L5 3.43511
35 4CQM NAP 3.44828
36 4ZA2 NAD 3.55731
37 1R4A GNP 3.63636
38 2BNE U5P 3.73444
39 4ITH RCM 3.81679
40 2R14 TXD 3.81679
41 3ATY FMN 3.81679
42 5U3B 7TD 3.81679
43 3HF3 FMN 3.81679
44 1QK3 5GP 3.86266
45 5Z2L NDP 4.08163
46 1ICP FMN 4.19847
47 5L4S 6KX 4.19847
48 5L4S NAP 4.19847
49 3K8D CTP 4.19847
50 4D9M 0JO 4.19847
51 2HSA FMN 4.19847
52 5YSS NAD 4.29688
53 1NRJ GTP 4.43038
54 3H11 ALA ILE GLU THR ASA 4.58015
55 3O26 NDP 4.96183
56 1DFO PLG 4.96183
57 6HSP CO8 4.96183
58 1OYB HBA 4.96183
59 4UBT 3G6 4.96183
60 5WS9 AMP 4.96183
61 5IBP ACE ASP GLU VAL ASP 0QE 5.34351
62 2H04 4UN 5.34351
63 1IYK MYA 5.34351
64 4PIV NDP 5.34351
65 2OFV 242 5.34351
66 1SC3 MLI 5.61798
67 3DEK RXD 5.62249
68 5X8G S0N 5.72519
69 5OCS FMN 5.72519
70 1X1T NAD 5.76923
71 5THQ NDP 5.88235
72 3KRU FMN 6.10687
73 1EP2 ORO 6.13027
74 1EP2 FMN 6.13027
75 1Z06 GNP 6.34921
76 2HV8 GTP 6.39535
77 5A04 NDP 6.48855
78 5A04 BGC 6.48855
79 5C5H 4YB 6.48855
80 1E5D FMN 6.48855
81 1GTE IUR 6.48855
82 1GTE FMN 6.48855
83 6BJA COA 6.87023
84 5KOR GDP 6.87023
85 4M1U MBG A2G 7.14286
86 2BOS GLA GAL GLC 7.35294
87 2BOS GLA GAL GLC NBU 7.35294
88 4NBU NAI 7.6
89 4C2X NHW 7.63359
90 4B0T ADP 7.63359
91 1ZH8 NAP 7.64706
92 1OAA OAA 7.72201
93 3N39 FMN 7.84314
94 1XHL NDP 8.01527
95 3R5J ACE ALA ASP VAL ALA ASA 8.03571
96 3PA8 621 8.26772
97 1TLL FMN 8.39695
98 3P3G 3P3 8.39695
99 3P3G UKW 8.39695
100 3S7D SAH 8.39695
101 3TG5 SAH 8.39695
102 3KJQ B94 8.42105
103 5GVL GI8 8.77863
104 5GVL PLG 8.77863
105 1XKQ NDP 8.77863
106 1RJW ETF 8.77863
107 5FFF 5XC 8.94942
108 1A27 NAP 9.16031
109 1O6B ADP 9.46746
110 1FLM FMN 9.83607
111 4KWI NAP 9.92366
112 4KWI 1TJ 9.92366
113 5TA6 79D 10.3053
114 1RYD NDP 10.687
115 4HVA 4HV 11.0687
116 1H6C SIN 11.0687
117 1H6C NDP 11.0687
118 4OSP NAP 11.4504
119 5WQP NAP 11.9658
120 5EJ2 NAD 12.2137
121 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 12.5
122 4GVS F4M 12.5954
123 1SNY NAP 13.3588
124 5EPO NAP 13.7405
125 1HFS L04 15.625
126 4J7U YTZ 18.3206
127 4J7U NAP 18.3206
128 1Z6Z NAP 18.3206
129 5JFT ACE ASP GLU VAL ASP 0QE 20.8835
130 2GAG FAD 28.2828
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