Receptor
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE VAL Z:1016;
Valid;
none;
Kd = 49 uM
230.308 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE VAL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE VAL 1 1
2 VAL VAL 0.648649 0.833333
3 MET VAL GLY GLY VAL VAL ILE ALA 0.6 0.966667
4 GLU VAL 0.5 0.777778
5 ALA ILE ALA VAL 0.5 0.9375
6 GLN ILE ILE 0.458333 0.90625
7 ARG VAL 0.45283 0.636364
8 SER PRO SER ILE 0.442308 0.682927
9 ILE ALA GLY 0.44 0.75
10 ILE GLU ILE 0.428571 0.805556
11 PRO ILE VAL 0.40678 0.652174
12 4WK 0.404762 0.709677
13 ASP GLN ILE ILE 0.4 0.90625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPI; Ligand: ILE VAL; 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: 2tpi.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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