Receptor
PDB id Resolution Class Description Source Keywords
2O40 1.65 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF A CHEMICALLY SYNTHESIZED 203 AMINO ACID DIMER' HIV-1 PROTEASE MOLECULE - BETA-TURN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CONVERGENT CHEMICAL SYNTHESIS AND CRYSTAL STRUCTURE AMINO ACID "COVALENT DIMER" HIV-1 PROTEASE ENZYME M ANGEW.CHEM.INT.ED.ENGL. V. 46 1667 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NC A:0;
 Valid;
 none;
 submit data
770.983 C35 H68 N11 O8 CCCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FSM 1.6 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF A CHEMICALLY SYNTHESIZED 203 AMINO ACID DIMER' [L-ALA51,D-ALA51'] HIV-1 PROTEASE MOLECULE - ASYMMETRIC DIMER COVALENT DIMER BETA-SHEET HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2O40 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3NXN - KVS C36 H68 N10 O10 [H]/N=C(N)....
3 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
4 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
5 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
6 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2O40 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3NXN - KVS C36 H68 N10 O10 [H]/N=C(N)....
3 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
4 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
5 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
6 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
7 4EQ0 - ALA THR ILE MET MET GLN ARG GLY n/a n/a
8 4EP3 - LYS ALA ARG VAL LEU ALA GLU ALA MET n/a n/a
9 3KA2 Kd = 0.24 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
10 3HLO Kd = 0.61 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
11 4EPJ - ALA THR ILE MET MET GLN ARG GLY n/a n/a
12 1HVC - A79 C44 H58 N8 O6 CC(C)[C@@H....
13 2WHH - PPN C9 H10 N2 O4 c1cc(ccc1C....
14 3N3I - ROC C38 H50 N6 O5 CC(C)(C)NC....
15 4EQJ Kd = 2.52 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
16 3DOX - SER GLN ASN TYR n/a n/a
17 4Q5M - ROC C38 H50 N6 O5 CC(C)(C)NC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2O40 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3NXN - KVS C36 H68 N10 O10 [H]/N=C(N)....
3 4EQ0 - ALA THR ILE MET MET GLN ARG GLY n/a n/a
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 : 3FSM; Ligand: 2NC; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3fsm.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
1 1BAI 0Q4 38.7097
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