Receptor
PDB id Resolution Class Description Source Keywords
1J71 1.8 Å EC: 3.4.23.24 STRUCTURE OF THE EXTRACELLULAR ASPARTIC PROTEINASE FROM CAND TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPA PROTEINASE FROM CANDIDA TROPICALIS YEAST. BIOCHEMISTRY V. 36 12700 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EOH A:572;
A:573;
A:574;
A:575;
A:576;
A:577;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
46.068 C2 H6 O CCO
THR ILE THR SER B:336;
 Valid;
 none;
 submit data
420.463 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J71 1.8 Å EC: 3.4.23.24 STRUCTURE OF THE EXTRACELLULAR ASPARTIC PROTEINASE FROM CAND TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPA PROTEINASE FROM CANDIDA TROPICALIS YEAST. BIOCHEMISTRY V. 36 12700 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1J71 - THR ILE THR SER n/a n/a
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 (2D)
Ligand no: 1; Ligand: THR ILE THR SER; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ILE THR SER 1 1
2 THR LYS THR ALA THR ILE ASN ALA SER 0.494382 0.875
3 GLN ILE ILE 0.491228 0.738095
4 SER THR SER ALA 0.476923 0.928571
5 GLY ILE ILE ASN THR LEU 0.473684 0.891304
6 THR LEU ILE ASP LEU THR GLU LEU ILE 0.448276 0.866667
7 ACE ILE GLU SER THR GLU ILE 0.443038 0.911111
8 ASP GLN ILE ILE 0.4375 0.738095
9 LYS THR LYS 0.42029 0.787234
10 ALA ILE GLU THR ASA 0.417722 0.886364
11 ALA SER ASN GLU ASN ILE GLU THR MET 0.414894 0.823529
12 LYS ILE LYS 0.414286 0.744681
13 LYS GLN THR SER VAL 0.413333 0.888889
14 SER PRO SER ILE 0.412698 0.928571
15 SER GLY ILE PHE LEU GLU THR SER 0.410526 0.875
16 ALA ILE ALA VAL 0.409091 0.72093
17 ASN SER THR LEU GLN 0.402439 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: THR ILE THR SER; 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 : 1J71; Ligand: THR ILE THR SER; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 1j71.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4ER2 IVA VAL VAL STA ALA STA 42.4242
2 4GID 0GH 43.4132
3 4GID 0GH 43.4132
4 4GID 0GH 43.4132
5 4GID 0GH 43.4132
6 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 44.3114
7 1QRP HH0 49.3865
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