Receptor
PDB id Resolution Class Description Source Keywords
6C0M 1.83 Å EC: 3.2.1.18 THE SYNTHESIS, BIOLOGICAL EVALUATION AND STRUCTURAL INSIGHTS UNSATURATED 3-N-SUBSTITUTED SIALIC ACIDS AS PROBES OF HUMANP ARAINFLUENZA VIRUS-3 HAEMAGGLUTININ-NEURAMINIDASE HUMAN RESPIROVIRUS 3 HEMAGGLUTININ-NEURAMINIDASE INHIBITOR SIALIC ACID HUMAN PARAINFLUENZA VIRUS TYPE 3 SIALIDASE VIRAL PROTEIN VIRALINHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO HUMAN PARAINFLUENZA VIRUS HEMAGGLUTININ-NEURAMINIDASE USING UNSATURATED 3-N-SUBSTITUTED SIALIC ACIDS AS PROBES. ACS CHEM. BIOL. V. 13 1544 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG BMA D:1;
Invalid;
none;
submit data
570.545 n/a O=C(N...
NAG A:606;
B:605;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 B:606;
A:609;
B:609;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO B:607;
A:607;
A:608;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CA A:601;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG NAG BMA MAN C:1;
Invalid;
none;
submit data
732.686 n/a O=C(N...
8LM A:610;
B:610;
A:611;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 31.8 uM
462.453 C21 H26 N4 O8 CC(C)...
GOL B:608;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KV9 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF A HPIV HAEMAGGLUTININ-NEURAMINIDASE-INH COMPLEX HUMAN PARAINFLUENZA VIRUS 3 HAEMAGGLUTININ-NEURAMINIDASE HYRDROLASE VIRAL PROTEIN HOSSURFACE RECEPTOR BINDING HYDROLASE-INHIBITOR COMPLEX
Ref.: THE IMPACT OF THE BUTTERFLY EFFECT ON HUMAN PARAINF VIRUS HAEMAGGLUTININ-NEURAMINIDASE INHIBITOR DESIGN SCI REP V. 7 4507 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8LM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8LM 1 1
2 I57 0.608247 0.971429
3 6Y6 0.411215 0.88
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KV9; Ligand: I57; 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: 5kv9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KV9; Ligand: I57; 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: 5kv9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KV9; Ligand: I57; 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: 5kv9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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