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
229.3 n/a O=C([...
View in 3D viewer
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 (2D)
Ligand no: 1; Ligand: ILE VAL; Similar ligands found: 9
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 0.511111 0.8
5 ILE ILE 0.5 0.833333
6 ALA ILE ALA VAL 0.444444 0.9375
7 ARG VAL 0.442308 0.636364
8 PRO ILE VAL 0.40678 0.652174
9 GLN ILE ILE 0.4 0.90625
Similar Ligands (3D)
Ligand no: 1; Ligand: ILE VAL; Similar ligands found: 17
No: Ligand Similarity coefficient
1 SER THR 0.9104
2 LEU PRO 0.8970
3 ASP SER 0.8950
4 6PR 0.8872
5 L06 0.8829
6 PAL 0.8800
7 DBS 0.8722
8 55D 0.8691
9 DUR 0.8668
10 4WK 0.8667
11 DDW 0.8636
12 KYN 0.8603
13 RBV 0.8593
14 THU 0.8573
15 2B4 0.8570
16 9B3 0.8545
17 JTY 0.8528
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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