Receptor
PDB id Resolution Class Description Source Keywords
5GMZ 1.7 Å NON-ENZYME: OTHER HEPATITIS B VIRUS CORE PROTEIN Y132A MUTANT IN COMPLEX WITH HETEROARYLDIHYDROPYRIMIDINE HEPATITIS B VIRUS HBV CAPID ASSEMBLY HAP CORE PROTEIN VIRAL PROTEIN
Ref.: DESIGN AND SYNTHESIS OF ORALLY BIOAVAILABLE 4-METHY HETEROARYLDIHYDROPYRIMIDINE BASED HEPATITIS B VIRUS CAPSID INHIBITORS J.MED.CHEM. V. 59 7651 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6XU E:205;
C:202;
A:206;
B:202;
D:204;
F:202;
A:205;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
494.487 C22 H21 F3 N4 O4 S C[C@@...
GOL B:201;
F:201;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IPA A:204;
A:201;
E:203;
C:201;
E:204;
D:202;
E:202;
A:203;
A:202;
E:201;
D:201;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
CL D:203;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WRE 1.95 Å NON-ENZYME: OTHER HEPATITIS B VIRUS CORE PROTEIN Y132A MUTANT IN COMPLEX WITH HETEROARYLDIHYDROPYRIMIDINE (HAP_R01) HEPATITIS B VIRUS HEPATITIS B VIRUS HBV CORE PROTEIN CAPSID Y132A DIMER YHEXAMER HETEROARYLDIHYDROPYRIMIDINE HAP VIRAL PROTEIN
Ref.: HETEROARYLDIHYDROPYRIMIDINE (HAP) AND SULFAMOYLBENZ (SBA) INHIBIT HEPATITIS B VIRUS REPLICATION BY DIFF MOLECULAR MECHANISMS. SCI REP V. 7 42374 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5WRE ic50 = 0.39 uM 7TL C21 H18 Cl F3 N4 O4 S COC(=O)C1=....
2 5E0I - 5J6 C20 H18 Br F N4 O3 S COC(=O)c1c....
3 5GMZ - 6XU C22 H21 F3 N4 O4 S C[C@@]1(C(....
4 5T2P ic50 = 1.9 uM K89 C18 H16 F4 N2 O4 S c1cc(c(cc1....
5 6J10 Kd = 445 nM B4O C12 H17 N O2 CC1=CC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5WRE ic50 = 0.39 uM 7TL C21 H18 Cl F3 N4 O4 S COC(=O)C1=....
2 5E0I - 5J6 C20 H18 Br F N4 O3 S COC(=O)c1c....
3 5GMZ - 6XU C22 H21 F3 N4 O4 S C[C@@]1(C(....
4 5T2P ic50 = 1.9 uM K89 C18 H16 F4 N2 O4 S c1cc(c(cc1....
5 6J10 Kd = 445 nM B4O C12 H17 N O2 CC1=CC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5WRE ic50 = 0.39 uM 7TL C21 H18 Cl F3 N4 O4 S COC(=O)C1=....
2 5E0I - 5J6 C20 H18 Br F N4 O3 S COC(=O)c1c....
3 5GMZ - 6XU C22 H21 F3 N4 O4 S C[C@@]1(C(....
4 5T2P ic50 = 1.9 uM K89 C18 H16 F4 N2 O4 S c1cc(c(cc1....
5 6J10 Kd = 445 nM B4O C12 H17 N O2 CC1=CC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6XU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6XU 1 1
2 7TL 0.538462 0.935065
Similar Ligands (3D)
Ligand no: 1; Ligand: 6XU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 5J6 0.8915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WRE; Ligand: 7TL; 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: 5wre.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WRE; Ligand: 7TL; 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: 5wre.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5WRE; Ligand: 7TL; 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: 5wre.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5WRE; Ligand: 7TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5wre.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5WRE; Ligand: 7TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5wre.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5WRE; Ligand: 7TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5wre.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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