Receptor
PDB id Resolution Class Description Source Keywords
6MTN 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRI TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR COMPOUND 484 IN COMH UMAN ANTIBODIES 3H109L AND 35O22 AT 3.0 ANGSTROM HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 ENVELOPE PREFUSION TRIMER ENTRY INHIBITORS IMMUNE SYINHIBITOR COMPLEX
Ref.: LATTICE ENGINEERING ENABLES DEFINITION OF MOLECULAR ALLOWING FOR POTENT SMALL-MOLECULE INHIBITION OF HI ENTRY. NAT COMMUN V. 10 47 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JYJ G:638;
Valid;
none;
submit data
374.884 C19 H19 Cl N2 O2 S c1cc(...
NAG B:702;
G:617;
G:635;
B:701;
G:634;
G:613;
G:633;
G:612;
G:611;
G:632;
G:607;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN MAN MAN C:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG J:1;
A:1;
K:1;
N:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA I:1;
F:1;
Invalid;
Invalid;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN M:1;
Invalid;
none;
submit data
1721.53 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MU7 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRI TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-818251 IN COMPLH UMAN ANTIBODIES 3H109L AND 35O22 AT 3.1 ANGSTROM HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 ENVELOPE PREFUSION TRIMER ENTRY INHIBITORS IMMUNE SYINHIBITOR COMPLEX
Ref.: LATTICE ENGINEERING ENABLES DEFINITION OF MOLECULAR ALLOWING FOR POTENT SMALL-MOLECULE INHIBITION OF HI ENTRY. NAT COMMUN V. 10 47 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6MU7 Kd = 0.002 uM JYY C29 H28 N6 O5 S COc1cnc(c2....
2 6MTJ - 83G C22 H22 N4 O4 C[C@@H]1CN....
3 6MTN - JYJ C19 H19 Cl N2 O2 S c1cc(cc(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6MU7 Kd = 0.002 uM JYY C29 H28 N6 O5 S COc1cnc(c2....
2 6MTJ - 83G C22 H22 N4 O4 C[C@@H]1CN....
3 6MTN - JYJ C19 H19 Cl N2 O2 S c1cc(cc(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6MU7 Kd = 0.002 uM JYY C29 H28 N6 O5 S COc1cnc(c2....
2 6MTJ - 83G C22 H22 N4 O4 C[C@@H]1CN....
3 6MTN - JYJ C19 H19 Cl N2 O2 S c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JYJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JYJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JYJ; 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 : 6MU7; Ligand: JYY; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6mu7.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 9.27835
2 1NU4 MLA 9.27835
3 1NU4 MLA 9.27835
Pocket No.: 2; Query (leader) PDB : 6MU7; Ligand: JYY; 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: 6mu7.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6MU7; Ligand: JYY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6mu7.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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