Receptor
PDB id Resolution Class Description Source Keywords
1YTJ 2.5 Å EC: 3.4.23.16 SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT SIMIAN IMMUNODEFICIENCY VIRUS AIDS POLYPROTEIN HYDROLASE ASPARTYL PROTEASE ENDONUCLEASDIRECTED DNA POLYMERASE HYDROLASE-PEPTIDE COMPLEX
Ref.: THREE-DIMENSIONAL STRUCTURES OF HIV-1 AND SIV PROTE PRODUCT COMPLEXES. BIOCHEMISTRY V. 35 12933 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPN GLU ALA NLE SER I:104;
 Valid;
 none;
 submit data
480.478 n/a O=[N+...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SIV 2.5 Å EC: 3.4.23.16 THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITO IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INH SIMIAN IMMUNODEFICIENCY VIRUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACID PROTEINASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A SIMIAN IMMUNODEFIC VIRUS PROTEASE/INHIBITOR COMPLEX. IMPLICATIONS FOR DESIGN OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 AND 2 INHIBITORS. BIOCHEMISTRY V. 32 13054 1993
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
2 1YTI - PHE LEU GLU LYS n/a n/a
3 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
4 1YTJ - PPN GLU ALA NLE SER n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 < 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 < 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPN GLU ALA NLE SER; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PPN GLU ALA NLE SER 1 1
2 PHE GLU ALA ASN GLY ASN LEU ILE 0.429825 0.622951
3 PHE ALA GLN 0.428571 0.666667
4 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.419753 0.634615
5 ALA GLU ALA ALA GLN ALA 0.413793 0.634615
6 PHE LEU GLU LYS 0.412371 0.62069
7 ALA THR ALA ALA ALA THR GLU ALA TYR 0.41 0.655172
Similar Ligands (3D)
Ligand no: 1; Ligand: PPN GLU ALA NLE 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 : 1SIV; Ligand: PSI; 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: 1siv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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