Receptor
PDB id Resolution Class Description Source Keywords
3TNE 2.4 Å EC: 3.4.23.24 THE CRYSTAL STRUCTURE OF PROTEASE SAPP1P FROM CANDIDA PARAPS COMPLEX WITH THE HIV PROTEASE INHIBITOR RITONAVIR CANDIDA PARAPSILOSIS ASPARTIC ACID ENDOPEPTIDASES CATALYTIC DOMAIN RITONAVIR HHYDROLASE INHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURE OF PROTEASE SAPP1P FROM CANDI PARAPSILOSIS IN COMPLEX WITH THE HIV PROTEASE INHIB RITONAVIR. J ENZYME INHIB MED CHEM V. 27 160 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RIT A:401;
B:401;
 Valid;
Valid;
 none;
none;
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720.944 C37 H48 N6 O5 S2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FV3 1.85 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE 1 FROM CANDIDA PARAPSILOSIS IN CO PEPSTATIN A CANDIDA PARAPSILOSIS PEPSTATIN A SECRETED ASPARTIC PROTEASE VIRULENCE FACTOR H
Ref.: THE CRYSTAL STRUCTURE OF THE SECRETED ASPARTIC PROT FROM CANDIDA PARAPSILOSIS IN COMPLEX WITH PEPSTATIN J.STRUCT.BIOL. V. 167 145 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
2 3FV3 Ki = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
2 3FV3 Ki = 0.3 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 (2D)
Ligand no: 1; Ligand: RIT; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 RIT 1 1
2 7AW 0.691667 0.847222
3 3EN 0.619469 0.838235
4 3EM 0.556338 0.7875
5 1RD 0.55 0.859155
6 A78 0.487805 0.811594
7 A77 0.409836 0.782609
8 A79 0.409836 0.782609
9 A76 0.409836 0.782609
Similar Ligands (3D)
Ligand no: 1; Ligand: RIT; 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 : 3FV3; Ligand: IVA VAL VAL STA ALA STA; 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: 3fv3.bio8) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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