Receptor
PDB id Resolution Class Description Source Keywords
3ZKN 2 Å EC: 3.4.23.45 BACE2 FAB INHIBITOR COMPLEX HOMO SAPIENS IMMUNE SYSTEM-HYDROLASE COMPLEX FAB COMPLEX
Ref.: MAPPING THE CONFORMATIONAL SPACE ACCESSIBLE TO BACE SURFACE MUTANTS AND CO-CRYSTALS WITH FAB-FRAGMENTS, FYNOMERS, AND XAPERONES ACTA CRYSTALLOGR.,SECT.D V. 69 1124 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WZV A:1398;
B:1398;
Valid;
Valid;
none;
none;
submit data
435.4 C20 H20 F3 N5 O3 C[C@]...
SO4 B:1401;
A:1400;
H:1217;
C:1217;
B:1400;
A:1401;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL H:1218;
C:1218;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
DMS A:1399;
B:1399;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZKN 2 Å EC: 3.4.23.45 BACE2 FAB INHIBITOR COMPLEX HOMO SAPIENS IMMUNE SYSTEM-HYDROLASE COMPLEX FAB COMPLEX
Ref.: MAPPING THE CONFORMATIONAL SPACE ACCESSIBLE TO BACE SURFACE MUTANTS AND CO-CRYSTALS WITH FAB-FRAGMENTS, FYNOMERS, AND XAPERONES ACTA CRYSTALLOGR.,SECT.D V. 69 1124 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZKN - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKN - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKN - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WZV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WZV 1 1
2 H24 0.40404 0.797101
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZKN; Ligand: WZV; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 3zkn.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MFL MFK 0.02785 0.41886 4.0724
2 3KA2 2NC 0.0006516 0.52021 4.92611
3 3FSM 2NC 0.0004301 0.51441 4.92611
4 5U3B 7TD 0.03868 0.40352 5.01672
5 3B1E P1T 0.019 0.40086 5.04587
6 1VLH PNS 0.02295 0.40244 5.20231
7 4GCZ FMN 0.0165 0.4098 6.42202
8 5B5S BOG 0.01603 0.40374 6.76329
9 3UA1 08Y 0.04525 0.41175 6.99482
10 2X4Z X4Z 0.03008 0.41395 7.09459
11 4Q5M ROC 0.000665 0.50012 7.88177
12 3EWC MCF 0.0354 0.40044 8.1448
13 1KUV CA5 0.01522 0.42766 8.21256
14 2P3B 3TL 0.0002088 0.53528 9.09091
15 3GGU 017 0.0003164 0.51258 9.09091
16 3S43 478 0.0003515 0.51179 9.09091
17 3NWQ 2NC 0.0003586 0.51132 10.101
18 2O4N TPV 0.001124 0.48041 10.101
19 1BAI 0Q4 0.0002277 0.52009 10.4839
20 3SM2 478 0.0001211 0.54811 10.6061
21 3T3C 017 0.0001891 0.52434 12.1212
22 2FXD DR7 0.0002055 0.52409 13.1313
23 4QED NAP 0.04157 0.40301 14.0271
24 5T2Z 017 0.0003368 0.51276 14.1414
25 1IDA 0PO 0.0005936 0.5082 14.1414
26 2I0D MUT 0.001542 0.509 15.1515
27 1FMB HYB 0.01036 0.41186 15.3846
28 3U7S 017 0.0004009 0.50201 17.1717
29 1M13 HYF 0.02687 0.41439 17.6471
30 4ZSI GLP 0.01477 0.40843 21.0526
31 5HCT 61P 0.0000137 0.55457 27.9793
32 2QZX IVA VAL VAL STA ALA STA 0.000006925 0.58905 30.117
33 2H6T IVA VAL VAL STA ALA STA 0.001014 0.50042 31.1765
34 4ER2 IVA VAL VAL STA ALA STA 0.000004146 0.62902 33.0303
35 1ZAP A70 0.000003956 0.6147 33.6257
36 3FV3 IVA VAL VAL STA ALA STA 0.000004076 0.60996 33.6283
37 3QVI K95 0.003422 0.44257 36.0104
38 2BJU IH4 0.000004802 0.60828 37.3057
39 3DBX PLM 0.004683 0.429 37.3737
40 1WKR IVA VAL VAL STA ALA STA 0.000001776 0.44878 42.3529
41 1J71 THR ILE THR SER 0.0003722 0.47934 42.515
42 4ZL4 4PK 0.000001532 0.63001 43.5233
43 4CKU P2F 0.0000006675 0.66343 44.0729
44 1QS8 IVA VAL VAL STA ALA STA 0.0001047 0.56335 44.9848
45 3EMY IVA VAL VAL STA ALA STA 0.000003645 0.46974 44.9848
46 1IZE IVA VAL VAL STA ALA STA 0.000002578 0.6136 46.13
47 1FQ5 0GM 0.000003003 0.619 48.0243
48 1CZI PRO PHI SMC NOR 0.000002062 0.61615 48.2972
49 3D91 REM 0.0001458 0.60014 48.3871
50 1LYB IVA VAL VAL STA ALA STA 0.000002822 0.41674 48.5477
51 3O9L LPN 0.00003323 0.58127 49.3976
Pocket No.: 2; Query (leader) PDB : 3ZKN; Ligand: WZV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3zkn.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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