Receptor
PDB id Resolution Class Description Source Keywords
3LAK 2.3 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH N1-HETEROCYCLE PYRIMIDINEDIONE NON-NUCLEOSIDE I NHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV REVERSE TRANSCRIPTASE RT NNRTI TRANSFERASE
Ref.: N1-HETEROCYCLIC PYRIMIDINEDIONES AS NON-NUCLEOSIDE INHIBITORS OF HIV-1 REVERSE TRANSCRIPTASE. BIOORG.MED.CHEM.LETT. V. 20 1585 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:561;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
KR1 A:701;
 Valid;
 none;
 submit data
421.424 C22 H20 F N5 O3 Cc1cc...
SO4 A:561;
A:562;
A:563;
A:564;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T1A 2.4 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (K103N MUTA COMPLEX WITH INHIBITOR M05 HIV-1 M:B_HXB2R HIV-1 REVERSE TRANSCRIPTASE NON-NUCLEOSIDE INHIBITION NUCLEOTIDYLTRANFERASE HIV-1 TRANSFERASE TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF CONFORMATIONALLY CONSTRAINE INHIBITORS OF NON-NUCLEOSIDE REVERSE TRANSCRIPTASE. J.MED.CHEM. V. 54 7920 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KR1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KR1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KR1; 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 : 3T1A; Ligand: 5MA; 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: 3t1a.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3T1A; Ligand: 5MA; 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: 3t1a.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3T1A; Ligand: 5MA; 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: 3t1a.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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