Receptor
PDB id Resolution Class Description Source Keywords
2FXD 1.6 Å EC: 3.4.23.16 X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632) HUMAN IMMUNODEFICIENCY VIRUS 1 HUMAN IMMUNODEFICIENCY VIRUS (HIV) HIV-1 PROTEASE REYATAZATAZANAVIR BMS-232632 HYDROLASE
Ref.: X-RAY CRYSTAL STRUCTURES OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE MUTANTS COMPLEXED WITH ATAZANAVIR. J.VIROL. V. 81 9525 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:101;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DR7 A:102;
Valid;
none;
ic50 = 12 nM
704.855 C38 H52 N6 O7 CC(C)...
SO4 A:100;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FXD 1.6 Å EC: 3.4.23.16 X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632) HUMAN IMMUNODEFICIENCY VIRUS 1 HUMAN IMMUNODEFICIENCY VIRUS (HIV) HIV-1 PROTEASE REYATAZATAZANAVIR BMS-232632 HYDROLASE
Ref.: X-RAY CRYSTAL STRUCTURES OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE MUTANTS COMPLEXED WITH ATAZANAVIR. J.VIROL. V. 81 9525 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DR7; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DR7 1 1
2 GGW 0.640777 0.84127
3 5AH 0.527132 0.847222
4 2AH 0.51145 0.847222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FXD; Ligand: DR7; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2fxd.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
3 1BAI 0Q4 49.4949
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