Receptor
PDB id Resolution Class Description Source Keywords
4ZL4 2.37 Å EC: 3.-.-.- PLASMEPSIN V FROM PLASMODIUM VIVAX BOUND TO A TRANSITION STA (WEHI-842) PLASMODIUM VIVAX MALARIA INHIBITOR ASPARTYL PROTEASE PEXEL HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR PLASMEPSIN V INHIBITION THAT B EXPORT OF MALARIA PROTEINS TO HUMAN ERYTHROCYTES. NAT.STRUCT.MOL.BIOL. V. 22 590 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4PF B:508;
Invalid;
none;
submit data
191.268 C9 H21 N O3 C[C@H...
SO4 A:503;
B:505;
B:503;
B:504;
B:502;
A:502;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:507;
A:505;
B:507;
A:506;
A:508;
B:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
4PK B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 13.8 nM
669.811 C34 H51 N7 O7 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZL4 2.37 Å EC: 3.-.-.- PLASMEPSIN V FROM PLASMODIUM VIVAX BOUND TO A TRANSITION STA (WEHI-842) PLASMODIUM VIVAX MALARIA INHIBITOR ASPARTYL PROTEASE PEXEL HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR PLASMEPSIN V INHIBITION THAT B EXPORT OF MALARIA PROTEINS TO HUMAN ERYTHROCYTES. NAT.STRUCT.MOL.BIOL. V. 22 590 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4ZL4 Kd = 13.8 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4ZL4 Kd = 13.8 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4ZL4 Kd = 13.8 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4PK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4PK 1 1
2 EQG 0.772727 0.985075
3 SBA 0.444444 0.623188
Similar Ligands (3D)
Ligand no: 1; Ligand: 4PK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZL4; Ligand: 4PK; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4zl4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2H6T IVA VAL VAL STA ALA STA 38.2353
Pocket No.: 2; Query (leader) PDB : 4ZL4; Ligand: 4PK; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4zl4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1WKR IVA VAL VAL STA ALA STA 5
2 2QZX IVA VAL VAL STA ALA STA 6.43275
3 2H6T IVA VAL VAL STA ALA STA 38.2353
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