Receptor
PDB id Resolution Class Description Source Keywords
1GHA 2.2 Å EC: 3.4.21.1 A SECOND ACTIVE SITE IN CHYMOTRYPSIN? THE X-RAY CRYSTAL STRU N-ACETYL-D-TRYPTOPHAN BOUND TO GAMMA-CHYMOTRYPSIN BOS TAURUS HYDROLASE SERINE PROTEINASE
Ref.: A STRUCTURAL EXPLANATION FOR ENZYME MEMORY IN NONAQ SOLVENTS. J.AM.CHEM.SOC. V. 117 577 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA G:702;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
PRO GLY VAL TYR P:571;
 Valid;
 none;
 submit data
434.493 n/a O=C([...
SO4 F:600;
 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: PRO GLY VAL TYR; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO GLY VAL TYR 1 1
2 PRO GLY ALA 0.493506 0.811321
3 VAL TYR 0.481013 0.711538
4 ASP ARG VAL TYR 0.463158 0.763636
5 THR PRO ASP TYR PHE LEU 0.461538 0.928571
6 PRO ARG GLY TYR PRO GLY GLN VAL 0.451613 0.866667
7 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.450382 0.787879
8 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.449153 0.864407
9 PRO THR SER TYR ALA GLY ASP ASP SER GLY 0.448 0.87931
10 PRO GLY LEU TRP 0.431193 0.842105
11 TYR VAL ASP GLY ALA 0.43 0.833333
12 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.416667 0.814815
13 PRO SER TYR SEP PRO THR SEP PRO SER 0.409449 0.690141
14 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.406015 0.825397
15 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.404959 0.806452
16 GLY TYR 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO GLY VAL TYR; 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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