Receptor
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:104;
A:106;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
BME B:103;
F:102;
D:104;
A:105;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
SO4 A:103;
A:104;
B:102;
A:102;
D:103;
D:102;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
KZZ F:101;
D:101;
A:101;
B:101;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.207 uM
519.637 C32 H33 N5 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KZZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KZZ 1 1
2 6RB 0.628319 0.923077
3 6RD 0.504065 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N8V; Ligand: KZZ; 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: 5n8v.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N8V; Ligand: KZZ; 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: 5n8v.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n8v.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n8v.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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