Receptor
PDB id Resolution Class Description Source Keywords
3PVK 1.27 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE 2 IN COMPLEX WITH BENZAMIDINE CANDIDA ALBICANS HYDROLASE
Ref.: EXPERIMENTAL AND COMPUTATIONAL ACTIVE SITE MAPPING STARTING POINT TO FRAGMENT-BASED LEAD DISCOVERY. CHEMMEDCHEM V. 7 248 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAM A:2001;
A:3001;
Valid;
Valid;
none;
none;
submit data
121.16 C7 H9 N2 c1ccc...
IMD A:4002;
A:4003;
Invalid;
Invalid;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
MPD A:4001;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZAP 2.5 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE FROM C. ALBICANS CANDIDA ALBICANS ASPARTIC PROTEASE SECRETED CANDIDA ALBICANS
Ref.: STRUCTURE OF A SECRETED ASPARTIC PROTEASE FROM C. A COMPLEXED WITH A POTENT INHIBITOR: IMPLICATIONS FOR DESIGN OF ANTIFUNGAL AGENTS. PROTEIN SCI. V. 5 640 1996
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
2 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
3 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
2 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
3 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
4 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
5 1J71 - THR ILE THR SER n/a n/a
6 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
2 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
3 1J71 - THR ILE THR SER n/a n/a
4 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BAM 1 1
2 BEN 0.52 0.941176
3 PBZ 0.428571 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZAP; Ligand: A70; 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: 1zap.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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