Receptor
PDB id Resolution Class Description Source Keywords
4I53 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CLADE C1086 HIV-1 GP120 CORE IN COMPLEX II-121 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV GP120 ENTRY INHIBITOR DMJ-II-121 CD4-MIMETIC VIRAL INHIBITOR COMPLEX C1086 EXTRACELLULAR
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF AN HIV-1 EN INHIBITOR EXPLOITING X-RAY AND THERMODYNAMIC CHARACTERIZATION. ACS MED CHEM LETT V. 4 338 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:503;
B:507;
B:508;
A:502;
B:506;
B:505;
B:503;
A:508;
B:504;
A:504;
A:507;
A:506;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
1C1 A:501;
B:501;
Valid;
Valid;
none;
none;
Kd = 110 nM
404.846 C19 H20 Cl F N5 O2 c1ccc...
ASN ILE THR GLY LEU LEU LEU LEU ARG ASP A:448;
B:448;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
FMT B:502;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I53 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CLADE C1086 HIV-1 GP120 CORE IN COMPLEX II-121 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV GP120 ENTRY INHIBITOR DMJ-II-121 CD4-MIMETIC VIRAL INHIBITOR COMPLEX C1086 EXTRACELLULAR
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF AN HIV-1 EN INHIBITOR EXPLOITING X-RAY AND THERMODYNAMIC CHARACTERIZATION. ACS MED CHEM LETT V. 4 338 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4I53 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4DKQ Kd = 0.25 uM 0LK C18 H17 Cl F N5 O2 [H]/N=C(N)....
2 4DVX - 0M5 C16 H19 Cl F N3 O2 c1cc(c(cc1....
3 4I54 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
4 4DVW - 0M4 C16 H19 Cl F N3 O2 c1cc(c(cc1....
5 4DKP Kd = 1.9 uM 0LL C17 H15 Cl F N3 O2 c1ccc2c(c1....
6 4RZ8 ic50 ~ 270 nM 3ZM C22 H25 Cl N4 O2 S Cc1c(sc(n1....
7 5U6E - 82M C18 H18 Cl F N4 O2 S Cc1c(sc(n1....
8 4DVT - 0LZ C18 H17 Cl F N3 O2 c1ccc2c(c1....
9 4DKR Kd = 0.3 uM 0LJ C18 H17 Cl F N5 O2 [H]/N=C(/N....
10 4DVV - 0M1 C15 H19 Cl F N3 O4 CC1(O[C@H]....
11 4DKO Kd = 0.3 uM 0LM C18 H25 Cl F N3 O2 CC1(CC(CC(....
12 4DVS - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
13 4I53 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4DKQ Kd = 0.25 uM 0LK C18 H17 Cl F N5 O2 [H]/N=C(N)....
2 4DVX - 0M5 C16 H19 Cl F N3 O2 c1cc(c(cc1....
3 4I54 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
4 4DVW - 0M4 C16 H19 Cl F N3 O2 c1cc(c(cc1....
5 4DKP Kd = 1.9 uM 0LL C17 H15 Cl F N3 O2 c1ccc2c(c1....
6 4RZ8 ic50 ~ 270 nM 3ZM C22 H25 Cl N4 O2 S Cc1c(sc(n1....
7 5U6E - 82M C18 H18 Cl F N4 O2 S Cc1c(sc(n1....
8 4DVT - 0LZ C18 H17 Cl F N3 O2 c1ccc2c(c1....
9 4DKR Kd = 0.3 uM 0LJ C18 H17 Cl F N5 O2 [H]/N=C(/N....
10 4DVV - 0M1 C15 H19 Cl F N3 O4 CC1(O[C@H]....
11 4DKO Kd = 0.3 uM 0LM C18 H25 Cl F N3 O2 CC1(CC(CC(....
12 4DVS - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
13 4I53 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1C1; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 1C1 1 1
2 0LL 0.641975 0.727273
3 0LJ 0.609195 0.836364
4 0LK 0.609195 0.836364
5 0LZ 0.483871 0.655738
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I53; Ligand: 1C1; 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: 4i53.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I53; Ligand: 1C1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4i53.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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