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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3GJF Kd = 46 nM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
2 2ZPK - PRO ARG GLY TYR PRO GLY GLN VAL n/a n/a
3 3ZKN - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
4 1W72 Kd = 14 nM GLU ALA ASP PRO THR GLY HIS SER TYR n/a n/a
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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: WZV; Similar ligands found: 8
No: Ligand Similarity coefficient
1 6T9 0.9049
2 C83 0.9044
3 M7D 0.8701
4 1H7 0.8673
5 1H6 0.8621
6 EJ7 0.8619
7 1H5 0.8577
8 6Z0 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZKN; Ligand: WZV; 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: 3zkn.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZKN; Ligand: WZV; Similar sites found with APoc: 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 Sequence Similarity
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