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Receptor
PDB id Resolution Class Description Source Keywords
3ZLQ 2.1 Å EC: 3.4.23.45 BACE2 XAPERONE COMPLEX HOMO SAPIENS HYDROLASE-IMMUNE SYSTEM COMPLEX
Ref.: BETA-SECRETASE (BACE1) INHIBITORS WITH HIGH IN VIVO EFFICACY SUITABLE FOR CLINICAL EVALUATION IN ALZHEI DISEASE. J.MED.CHEM. V. 56 3980 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6T9 A:1398;
B:1398;
Valid;
Valid;
none;
none;
ic50 = 0.904 uM
408.374 C19 H19 F3 N4 O3 CCOc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZLQ 2.1 Å EC: 3.4.23.45 BACE2 XAPERONE COMPLEX HOMO SAPIENS HYDROLASE-IMMUNE SYSTEM COMPLEX
Ref.: BETA-SECRETASE (BACE1) INHIBITORS WITH HIGH IN VIVO EFFICACY SUITABLE FOR CLINICAL EVALUATION IN ALZHEI DISEASE. J.MED.CHEM. V. 56 3980 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6T9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 6T9 1 1
2 1HO 0.485437 0.787879
3 6Z0 0.438095 0.8125
4 1H8 0.436893 0.779412
5 1H6 0.428571 0.84127
6 1H7 0.428571 0.84127
7 1HQ 0.415094 0.761194
8 8T3 0.409524 0.619718
9 0B6 0.40566 0.764706
10 1H5 0.4 0.787879
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZLQ; Ligand: 6T9; Similar sites found with APoc: 72
This union binding pocket(no: 1) in the query (biounit: 3zlq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3HDY FDA 1.63934
2 1IG0 VIB 2.82132
3 3WCS MAN NAG 3.27869
4 3UYK 0CX 3.27869
5 1LDN FBP 3.48101
6 5JM8 ATP 4.09836
7 3RG9 WRA 4.58333
8 3RG9 NDP 4.58333
9 3KA2 2NC 4.92611
10 3FSM 2NC 4.92611
11 4Q5M ROC 5.7377
12 1G7C 5GP 5.7377
13 5U5G 7VD 5.7377
14 5W6Y TRP 6.55738
15 3KIF GDL 6.60377
16 4OKE AMP 7.14286
17 5X7Q GLC GLC GLC GLC GLC 7.37705
18 1EWK GLU 8.19672
19 3SM2 478 8.33333
20 1GG6 APL 8.39695
21 3WSJ MK1 8.62069
22 2P3B 3TL 9.09091
23 3GGU 017 9.09091
24 3S43 478 9.09091
25 5T2Z 017 9.09091
26 3MWS 017 9.09091
27 4NJS G08 9.09091
28 4L1A AB1 9.09091
29 2O4N TPV 9.09091
30 2AZC 3TL 9.09091
31 4TQK NAG 9.83607
32 2FXD DR7 10.101
33 3NWQ 2NC 10.101
34 6C8X BVR 10.101
35 4M8X KGQ 10.101
36 3U7S 017 10.101
37 1W6P NDG GAL 10.4478
38 1BAI 0Q4 10.4839
39 4UCF GLA 10.6557
40 2P3V SRT 11.4754
41 6G47 SIA 11.9617
42 6G47 SIA SIA 11.9617
43 3T3C 017 12.1212
44 2VL1 GLY GLY 12.1762
45 5CUQ NSC 13.9344
46 2NU8 COA 14.7541
47 3QX9 ATP 14.7541
48 1SIV PSI 15.1515
49 2X2T GAL NGA 16.3934
50 5HCT 61P 27.9793
51 5H6S HDH 29.5082
52 2QZX IVA VAL VAL STA ALA STA 30.117
53 4OGQ 7PH 31.0345
54 2H6T IVA VAL VAL STA ALA STA 31.1765
55 4ER2 IVA VAL VAL STA ALA STA 33.0303
56 1ZAP A70 33.6257
57 3FV3 IVA VAL VAL STA ALA STA 33.6283
58 3QVI K95 36.0104
59 2BJU IH4 37.8238
60 1WKR IVA VAL VAL STA ALA STA 42.3529
61 1J71 THR ILE THR SER 42.515
62 4ZL4 4PK 43.2642
63 5YIC 8VO 44.8171
64 1QS8 IVA VAL VAL STA ALA STA 44.9848
65 3EMY IVA VAL VAL STA ALA STA 45.2888
66 1IZE IVA VAL VAL STA ALA STA 45.8204
67 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 45.9701
68 1FQ5 0GM 48.0243
69 3D91 REM 48.0938
70 1CZI PRO PHI SMC NOR 48.2972
71 1LYB IVA VAL VAL STA ALA STA 48.5477
72 3O9L LPN 49.3976
73 1QRP HH0 50
Pocket No.: 2; Query (leader) PDB : 3ZLQ; Ligand: 6T9; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 3zlq.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1IZC PYR 3.27869
2 5A96 GTP 3.27869
3 5FUI APY 3.78788
4 2GJP MAL 4.91803
5 4RDL FUC GAL NDG FUC 4.91803
6 1UYY BGC BGC 5.34351
7 5ECP ATP 5.8296
8 1APZ ASP 6.38298
9 1YBQ BDH 6.47668
10 4O48 ASP 6.55738
11 3THR C2F 6.55738
12 1P4V GLY 7.37705
13 1ON3 DXX 7.37705
14 2XQO CTR 7.40741
15 6H45 QEI 7.51295
16 5NGZ 2BG 7.61421
17 4G86 BNT 8.19672
18 1LSH PLD 8.19672
19 2GMM MAN MAN 8.73016
20 2NCD ADP 9.01639
21 5N9X THR 9.83607
22 5W8X UDP 10.3627
23 4USI AKG 10.3896
24 5F1V 3VN 10.6557
25 1LNX URI 11.1111
26 1IDA 0PO 14.1414
27 5JBE MAL 18.8525
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