Receptor
PDB id Resolution Class Description Source Keywords
2MIP 2.2 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) TYPE PROTEASE IN COMPLEX WITH A REDUCED AMIDE INHIBITOR AND COMPW ITH HIV-1 PROTEASE STRUCTURES HUMAN IMMUNODEFICIENCY VIRUS 2 ACID PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS ( 2 PROTEASE IN COMPLEX WITH A REDUCED AMIDE INHIBITO COMPARISON WITH HIV-1 PROTEASE STRUCTURES. PROC.NATL.ACAD.SCI.USA V. 90 8387 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE VAL PHE LEU GLU ILE NH2 E:1;
F:1;
G:1;
H:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 < 3.5 nM
751.97 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IDA 1.7 Å EC: 3.4.23.16 CRYSTAL STRUCTURES OF HIV-2 PROTEASE IN COMPLEX WITH INHIBIT CONTAINING THE HYDROXYETHYLAMINE DIPEPTIDE ISOSTERE HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 ACID PROTEINASE AIDS PROTEASE HYDROLASE-HYDROLASE INHIBITCOMPLEX
Ref.: CRYSTAL STRUCTURES OF HIV-2 PROTEASE IN COMPLEX WIT INHIBITORS CONTAINING THE HYDROXYETHYLAMINE DIPEPTI ISOSTERE. STRUCTURE V. 3 33 1995
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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....
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: PHE VAL PHE LEU GLU ILE NH2; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE VAL PHE LEU GLU ILE NH2 1 1
2 PHE LEU GLU LYS 0.472727 0.826087
3 ASP PHE GLU GLU ILE 0.472222 0.883721
4 SER GLY ILE PHE LEU GLU THR SER 0.470588 0.78
5 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.466667 0.701754
6 PHE GLU ASP LEU ARG VAL SER SER PHE 0.466667 0.701754
7 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.448819 0.836735
8 PHE GLU ALA ASN GLY ASN LEU ILE 0.446154 0.78
9 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.440298 0.764706
10 SER ILE ILE ASN PHE GLU LYS LEU 0.431818 0.735849
11 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.424242 0.701754
12 GLU VAL ASN 1OL ALA GLU PHE 0.422222 0.791667
13 GLU LEU ASP 1OL VAL GLU PHE 0.421053 0.826087
14 SER ILE ILE GLY PHE GLU LYS LEU 0.41791 0.75
15 ALA GLU THR PHE 0.416667 0.782609
16 GLU ILE ILE ASN PHE GLU LYS LEU 0.413534 0.78
17 TYR ASP GLN ILE LEU 0.411765 0.829787
18 SER SER ILE GLU PHE ALA ARG LEU 0.410072 0.684211
19 SER GLU ILE GLU PHE ALA ARG LEU 0.408759 0.696429
20 SER ILE ILE GLN PHE GLU HIS LEU 0.408759 0.689655
21 ACE MET GLU GLU VAL PHE 0.408696 0.770833
22 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.407143 0.740741
23 ACE VAL PHE PHE ALA GLU ASP NH2 0.40678 0.928571
24 ILO VAL DC0 GLU ALA NLE 0.405594 0.735849
25 ALA GLU THR PHE TYR VAL ASP GLY 0.401575 0.78
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE VAL PHE LEU GLU ILE NH2; 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 : 1IDA; Ligand: 0PO; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1ida.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 30.303
2 3WSJ MK1 30.303
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