Receptor
PDB id Resolution Class Description Source Keywords
3NXN 1.8 Å EC: 3.4.23.16 X-RAY STRUCTURE OF ESTER CHEMICAL ANALOGUE 'COVALENT DIMER' ILE50']HIV-1 PROTEASE COMPLEXED WITH KVS-1 INHIBITOR - BETA-BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
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
KVS A:204;
Valid;
none;
submit data
800.986 C36 H68 N10 O10 [H]/N...
SO4 A:501;
A:502;
A:503;
A:504;
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
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: KVS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 KVS 1 1
2 KVI 0.672897 0.962963
3 2NC 0.508333 0.945455
4 U0E 0.438017 0.810345
5 UNX 2NC 0.433071 0.945455
Similar Ligands (3D)
Ligand no: 1; Ligand: KVS; 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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