Receptor
PDB id Resolution Class Description Source Keywords
1gg6 1.4 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF GAMMA CHYMOTRYPSIN WITH N-ACETYL-PHENYL TRIFLUOROMETHYL KETONE BOUND AT THE ACTIVE SITE BOS TAURUS CHYMOTRYPSIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF LOW-BARRIER HYDROGEN BONDING AND OXY BINDING IN TRANSITION STATE ANALOGUE COMPLEXES OF CHYMOTRYPSIN. BIOCHEMISTRY V. 40 2439 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APF C:301;
 Part of Protein;
 none;
 submit data
259.224 C12 H12 F3 N O2 CC(=O...
APL B:302;
 Valid;
 none;
 submit data
277.24 C12 H14 F3 N O3 CC(=O...
CYS GLY VAL PRO ALA ILE GLN PRO VAL LEU A:1;
 Invalid;
 none;
 submit data
n/a n/a
EDO B:311;
B:313;
C:310;
C:312;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 B:305;
C:306;
C:307;
 Invalid;
Invalid;
Invalid;
 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
1GG6 1.4 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF GAMMA CHYMOTRYPSIN WITH N-ACETYL-PHENYL TRIFLUOROMETHYL KETONE BOUND AT THE ACTIVE SITE BOS TAURUS CHYMOTRYPSIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF LOW-BARRIER HYDROGEN BONDING AND OXY BINDING IN TRANSITION STATE ANALOGUE COMPLEXES OF CHYMOTRYPSIN. BIOCHEMISTRY V. 40 2439 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
2 5XW8 - ACE PRO ARG ASN n/a n/a
3 5XW9 - ACE PRO ARG TYR n/a n/a
4 5XWA - ACE PRO ARG TYR n/a n/a
5 1UHB - GLY LYS ASP SER CYS GLN GLY ASP SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: APL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 APL 1 1
2 APF 0.528302 0.74359
Similar Ligands (3D)
Ligand no: 1; Ligand: APL; Similar ligands found: 2
No: Ligand Similarity coefficient
1 ACE PHE 0.8743
2 S0I 0.8635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GG6; Ligand: APL; 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: 1gg6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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