Receptor
PDB id Resolution Class Description Source Keywords
1AFQ 1.8 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF BOVINE GAMMA-CHYMOTRYPSIN COMPLEXED WIT SYNTHETIC INHIBITOR BOS TAURUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY CRYSTAL STRUCTURE OF A DIPEPTIDE-CHYMOTRYPSIN IN AN INHIBITORY INTERACTION. EUR.J.BIOCHEM. V. 255 12 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0FG B:304;
C:301;
 Valid;
Valid;
 none;
none;
 submit data
385.475 C22 H28 F N3 O2 CC(C)...
SO4 B:401;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P8O 1.5 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF A BENZOHYDROXAMIC ACID/VANADATE COMPLEX CHYMOTRYPSIN A BOS TAURUS PROTEIN-INHIBITOR COMPLEX HYDROLASE
Ref.: INHIBITION OF CHYMOTRYPSIN BY A COMPLEX OF ORTHO-VA AND BENZOHYDROXAMIC ACID: STRUCTURE OF THE INERT CO ITS MECHANISTIC INTERPRETATION. BIOCHEMISTRY V. 46 5982 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0FG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 0FG 1 1
2 LEU SER PRO ASP SER PHE LEU ASN ASP 0.45679 0.64
3 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.424242 0.641509
4 PHE LEU 0.421053 0.630435
5 ALA LEU ASP LEU PHE 0.404762 0.612245
Similar Ligands (3D)
Ligand no: 1; Ligand: 0FG; 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 : 2P8O; Ligand: BVA; 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: 2p8o.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
Pocket No.: 3; Query (leader) PDB : 2P8O; Ligand: BVA; 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: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2p8o.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
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