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
Ligand no: 1; Ligand: ALA LYS ALA ILE ALA; Similar ligands found: 47
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 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.557895 0.860465
7 ALA THR ILE MET MET GLN ARG GLY 0.54023 0.809524
8 ALA HIS ALA LYS ALA 0.539326 0.729167
9 TYR ASP GLN ILE ILE ILE 0.506173 0.756098
10 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.494382 0.68
11 ALA GLU ALA ALA GLN ALA 0.487805 0.775
12 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.486486 0.74
13 ALA THR PRK ALA ALA ARG LYS SER 0.478723 0.765957
14 ALA LEU LYS ILE ASP ASN LEU ASP 0.474747 0.804348
15 PRO LYS THR PRO LYS LYS ALA LYS LYS LEU 0.467532 0.923077
16 THR LYS THR ALA THR ILE ASN ALA SER 0.465347 0.770833
17 ALA ASP LYS ILE ASP ASN LEU ASP 0.464646 0.804348
18 LYS ILE LYS 0.461538 0.925
19 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.460674 0.777778
20 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.457831 0.8
21 ARG ILE ALA ALA ALA 0.45 0.813953
22 ASP GLN ILE ILE 0.445946 0.74359
23 PHE GLU ALA LYS LYS LEU VAL 0.44186 0.878049
24 LYS LYS LYS ALA 0.441558 0.85
25 ALA THR LYS ILE ASP ASN LEU ASP 0.438095 0.755102
26 ALA ARG THR LYS GLN THR ALA ARG LYS 0.438095 0.673077
27 GLN ILE IL0 ILE GLU ILE ALA 0.4375 0.711111
28 ALA ALA LEU THR ARG ALA 0.4375 0.7
29 ALA LEU LYS ILE ASP ASN MET ASP 0.435185 0.74
30 SER ALA LYS ILE ASP ASN LEU ASP 0.435185 0.755102
31 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.431579 0.654545
32 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.423423 0.666667
33 ALA ALA SER ALA SER ALA 0.421053 0.681818
34 ALA ILE ALA VAL 0.421053 0.725
35 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.420455 0.8
36 ALA ARG LYS ILE ASP ASN LEU ASP 0.419643 0.698113
37 ASP GLU LEU GLU ILE LYS ALA TYR 0.413793 0.72549
38 ALA ARG THR ALY GLN THR ALA 0.411765 0.648148
39 ILE GLU ILE 0.410256 0.8
40 ASP LEU LYS ILE ASP ASN LEU ASP 0.409524 0.804348
41 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.408 0.660714
42 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.407407 0.731707
43 ALA ILE ARG SER 0.406593 0.765957
44 ARG ARG ALA THR LYS MET NH2 0.40566 0.654545
45 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.404762 0.755556
46 ALA ARG THR LYS GLN THR ALA ARG 0.40404 0.686275
47 SER LEU LYS ILE ASP ASN LEU ASP 0.401869 0.755102
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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