Receptor
PDB id Resolution Class Description Source Keywords
4TPI 2.2 Å EC: 3.4.21.4 THE REFINED 2.2-ANGSTROMS (0.22-NM) X-RAY CRYSTAL STRUCTURE OF THE TERNARY COMPLEX FORMED BY BOVINE TRYPSINOGEN, V ALINE-VALINE AND THE ARG15 ANALOGUE OF BOVINE PANCREATIC TR YPSIN INHIBITOR BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: THE REFINED 2.2-A (0.22-NM) X-RAY CRYSTAL STRUCTURE OF THE TERNARY COMPLEX FORMED BY BOVINE TRYPSINOGEN, VALINE-VALINE AND THE ARG15 ANALOGUE OF BOVINE PANCREATIC TRYPSIN INHIBITOR EUR.J.BIOCHEM. V. 144 185 1984
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA Z:462;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
SO4 I:59;
I:60;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
VAL VAL Z:1016;
 Valid;
 none;
 submit data
215.273 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: VAL VAL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL VAL 1 1
2 ILE VAL 0.648649 0.833333
3 GLU VAL 0.5 0.757576
4 VAL LYS 0.416667 0.694444
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL VAL; Similar ligands found: 33
No: Ligand Similarity coefficient
1 SER THR 0.9341
2 4WK 0.9147
3 7UZ 0.9100
4 L06 0.9006
5 ASP SER 0.8983
6 API 0.8889
7 DDK 0.8878
8 AVI 0.8861
9 LEU PRO 0.8837
10 23N 0.8799
11 BZS 0.8797
12 PAL 0.8775
13 NLQ 0.8759
14 C4L 0.8739
15 2B4 0.8725
16 TLF 0.8718
17 PRO LEU 0.8714
18 KYN 0.8701
19 ING 0.8691
20 TIA 0.8669
21 ID8 0.8654
22 ACE PHE 0.8654
23 YOF 0.8651
24 DBS 0.8618
25 EQA 0.8615
26 BTM 0.8611
27 TOH 0.8610
28 KDG 0.8602
29 SHI 0.8594
30 MXD 0.8581
31 6PR 0.8578
32 TYR 0.8570
33 5JT 0.8545
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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