Receptor
PDB id Resolution Class Description Source Keywords
1NX0 2.3 Å EC: 3.4.22.17 STRUCTURE OF CALPAIN DOMAIN 6 IN COMPLEX WITH CALPASTATIN DI SUS SCROFA CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: A STRUCTURAL MODEL FOR THE INHIBITION OF CALPAIN BY CALPASTATIN: CRYSTAL STRUCTURES OF THE NATIVE DOMAI CALPAIN AND ITS COMPLEXES WITH CALPASTATIN PEPTIDE SMALL MOLECULE INHIBITOR. J.MOL.BIOL. V. 328 131 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA LYS ALA ILE ALA E:801;
 Valid;
 none;
 submit data
458.604 n/a O=C(N...
CA A:900;
A:901;
A:902;
B:903;
B:904;
B:905;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NX0 2.3 Å EC: 3.4.22.17 STRUCTURE OF CALPAIN DOMAIN 6 IN COMPLEX WITH CALPASTATIN DI SUS SCROFA CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: A STRUCTURAL MODEL FOR THE INHIBITION OF CALPAIN BY CALPASTATIN: CRYSTAL STRUCTURES OF THE NATIVE DOMAI CALPAIN AND ITS COMPLEXES WITH CALPASTATIN PEPTIDE SMALL MOLECULE INHIBITOR. J.MOL.BIOL. V. 328 131 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NX0 - ALA LYS ALA ILE ALA n/a n/a
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 1NX0 - ALA LYS ALA ILE ALA n/a n/a
50% 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 1NX0 - ALA LYS ALA ILE ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA LYS ALA ILE ALA; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LYS ALA ILE ALA 1 1
2 ALA LYS ALA ALA 0.738462 0.945946
3 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.689189 0.795455
4 ALA LYS ALA SER GLN ALA ALA 0.609756 0.795455
5 LYS ILE ALA ALA 0.608696 0.972973
6 ALA THR ILE MET MET GLN ARG GLY 0.54023 0.809524
7 ALA HIS ALA LYS ALA 0.539326 0.729167
8 TYR ASP GLN ILE ILE ILE 0.506173 0.756098
9 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.494382 0.68
10 ALA GLU ALA ALA GLN ALA 0.487805 0.775
11 ALA THR PRK ALA ALA ARG LYS SER 0.478723 0.765957
12 ALA LEU LYS ILE ASP ASN LEU ASP 0.474747 0.804348
13 THR LYS THR ALA THR ILE ASN ALA SER 0.465347 0.770833
14 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.465347 0.860465
15 ALA ASP LYS ILE ASP ASN LEU ASP 0.464646 0.804348
16 LYS ILE LYS 0.461538 0.925
17 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.457831 0.8
18 ARG ILE ALA ALA ALA 0.45 0.813953
19 ASP GLN ILE ILE 0.445946 0.74359
20 LYS LYS LYS ALA 0.441558 0.85
21 ALA ARG THR LYS GLN THR ALA ARG LYS 0.438095 0.673077
22 ALA THR LYS ILE ASP ASN LEU ASP 0.438095 0.755102
23 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.438095 0.770833
24 GLN ILE IL0 ILE GLU ILE ALA 0.4375 0.711111
25 ALA ALA LEU THR ARG ALA 0.4375 0.7
26 DLE DLY DAL DLE DLY DLY DLE DAL ZDC 0.435644 0.631579
27 SER ALA LYS ILE ASP ASN LEU ASP 0.435185 0.755102
28 ALA LEU LYS ILE ASP ASN MET ASP 0.435185 0.74
29 ILE LEU ASN ALA MET ILE THR LYS ILE 0.423423 0.711538
30 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.423423 0.666667
31 ALA LEU SER ARG GLN 0.421053 0.697674
32 ALA ILE ALA VAL 0.421053 0.725
33 ALA ALA SER ALA SER ALA 0.421053 0.681818
34 ALA ARG LYS ILE ASP ASN LEU ASP 0.419643 0.698113
35 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.414414 0.770833
36 ASP GLU LEU GLU ILE LYS ALA TYR 0.413793 0.72549
37 ALA LEU SER ARG 0.413333 0.697674
38 ALA ARG THR ALY GLN THR ALA 0.411765 0.648148
39 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.411765 0.925
40 ILE GLU ILE 0.410256 0.8
41 ASP LEU LYS ILE ASP ASN LEU ASP 0.409524 0.804348
42 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.408602 0.777778
43 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.407407 0.731707
44 ALA ILE ARG SER 0.406593 0.765957
45 ARG ARG ALA THR LYS MET NH2 0.40566 0.654545
46 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.404762 0.755556
47 ALA ARG THR LYS GLN THR ALA ARG 0.40404 0.686275
48 SER LEU LYS ILE ASP ASN LEU ASP 0.401869 0.755102
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA LYS ALA ILE ALA; 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 : 1NX0; Ligand: ALA LYS ALA ILE ALA; 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: 1nx0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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