Receptor
PDB id Resolution Class Description Source Keywords
3HBO 1.71 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF CHEMICALLY SYNTHESIZED [D-ALA51/51']HIV PROTEASE - BETA BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NC A:0;
 Valid;
 none;
 Kd = 8.2 uM
770.983 C35 H68 N11 O8 CCCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HBO 1.71 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF CHEMICALLY SYNTHESIZED [D-ALA51/51']HIV PROTEASE - BETA BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3HBO Kd = 8.2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3HBO Kd = 8.2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3HBO Kd = 8.2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2NC; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 2NC 1 1
2 KVI 0.54386 0.981132
3 UNX 2NC 0.516949 1
4 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.508621 0.928571
5 KVS 0.508333 0.945455
6 THR ILE MET MET GLN ARG GLY 0.462185 0.912281
7 ILE GLN GLN SER ILE GLU ARG ILE 0.438017 0.890909
8 THR ARG ARG GLU THR GLN LEU 0.432203 0.875
9 ALA ARG THR ALY GLN THR ALA 0.428571 0.909091
10 ACE GLU ALA GLN THR ARG LEU 0.422764 0.857143
11 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.418605 0.813559
12 ARG ARG ARG GLU THR GLN VAL 0.413793 0.857143
13 GLU ALA GLN THR ARG LEU 0.408 0.872727
14 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.404959 0.809524
15 SAC ARG GLY THR GLN THR GLU 0.404762 0.842105
16 ACE GLN THR ALA ARG PRK SER THR 0.403101 0.927273
Similar Ligands (3D)
Ligand no: 1; Ligand: 2NC; 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 : 3HBO; Ligand: 2NC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3hbo.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
Pocket No.: 2; Query (leader) PDB : 3HBO; Ligand: 2NC; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3hbo.bio3) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
3 1BAI 0Q4 48.4848
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