Receptor
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
158 A:9001;
Part of Protein;
none;
submit data
205.232 C7 H11 N O4 S CC(=O...
159 B:9002;
Valid;
none;
submit data
277.317 C9 H11 N O5 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
2 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
12 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
2 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 159; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 159 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1nme.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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