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: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LYS ALA ILE ALA 1 1
2 ALA LYS ALA ALA 0.730159 0.942857
3 ALA LYS ALA SER GLN ALA ALA 0.6 0.75
4 LYS ILE ALA ALA 0.57971 0.942857
5 ALA THR ILE MET MET GLN ARG GLY 0.552941 0.804878
6 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.548387 0.853659
7 ALA HIS ALA LYS ALA 0.546512 0.717391
8 TYR ASP GLN ILE ILE ILE 0.5125 0.769231
9 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.510417 0.634615
10 ALA GLU ALA ALA GLN ALA 0.5 0.769231
11 ALA LEU LYS ILE ASP ASN LEU ASP 0.463918 0.777778
12 GLN ILE IL0 ILE GLU ILE ALA 0.462366 0.72093
13 ASP GLN ILE ILE 0.458333 0.756757
14 ALA ASP LYS ILE ASP ASN LEU ASP 0.453608 0.777778
15 ALA THR PRK ALA ALA ARG LYS SER 0.451613 0.73913
16 ALA ALA LEU THR ARG ALA 0.446809 0.66
17 PHE GLU ALA LYS LYS LEU VAL 0.445783 0.871795
18 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.44086 0.618182
19 ALA ILE ALA VAL 0.438356 0.736842
20 ARG ILE ALA ALA ALA 0.4375 0.767442
21 THR LYS THR ALA THR ILE ASN ALA SER 0.435644 0.729167
22 ALA ALA SER ALA SER ALA 0.432432 0.651163
23 ALA ARG THR LYS GLN THR ALA ARG 0.431373 0.634615
24 ALA ARG THR LYS GLN THR ALA ARG LYS 0.431373 0.634615
25 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.426829 0.772727
26 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.425926 0.641509
27 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.425287 0.733333
28 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.425 0.711111
29 ALA LEU LYS ILE ASP ASN MET ASP 0.424528 0.714286
30 LYS ILE LYS 0.423077 0.921053
31 SER ALA LYS ILE ASP ASN LEU ASP 0.420561 0.714286
32 ALA ILE ARG SER 0.420455 0.723404
33 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.417722 0.74359
34 ALA ARG LYS ILE ASP ASN LEU ASP 0.416667 0.660377
35 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.412844 0.64
36 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.412844 0.686275
37 ALA THR LYS ILE ASP ASN LEU ASP 0.409524 0.729167
38 ALA SER ASN SER ILE ALA SER GLY 0.408602 0.680851
39 GLY LEU TYR ALA SER LYS LEU ALA 0.407767 0.653846
40 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.406977 0.772727
41 ALA ARG THR ALY GLN THR ALA 0.405941 0.611111
42 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.404255 0.693878
43 ASP GLU LEU GLU ILE LYS ALA TYR 0.403509 0.714286
44 ALA ALA ALA ALA ALA 0.402985 0.657143
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: 32
This union binding pocket(no: 1) in the query (biounit: 1nx0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2O4N TPV 0.02285 0.40846 None
2 1S8G DAO 0.01253 0.4075 1.65289
3 5L83 ASP TRP GLU ILE VAL 0.02504 0.40265 1.78571
4 5LYH 7B8 0.03205 0.40634 3.46821
5 1RC0 KT5 0.03086 0.40588 3.46821
6 3HY9 098 0.02395 0.40053 4.04624
7 4PYW ACE THR THR ALA ILE NH2 0.03434 0.40023 4.04624
8 1QPB PYM 0.02225 0.41714 4.62428
9 1QPB TPP 0.02225 0.41714 4.62428
10 4N14 WR7 0.002879 0.43038 5.20231
11 3G5N PB2 0.04674 0.42592 5.20231
12 3R5J ACE ALA ASP VAL ALA ASA 0.02826 0.40161 5.625
13 4I54 1C1 0.03894 0.41184 5.78035
14 1A5Z FBP 0.008166 0.41127 5.78035
15 5H41 BGC GLC 0.01633 0.41126 5.78035
16 1XDY MTE 0.02679 0.40058 5.78035
17 4YNM SAM 0.0143 0.4097 6.93642
18 4XB4 45D 0.02541 0.41182 7.23684
19 4UP4 NDG 0.01449 0.40407 7.51445
20 4RPL 3UC 0.04124 0.43195 8.09249
21 4RIF 3R2 0.0194 0.41776 8.09249
22 2JG1 ANP 0.01948 0.40542 9.82659
23 4BKS X6C 0.0009484 0.42974 10.3093
24 4W9F 3JU 0.00212 0.40517 10.3093
25 4B9K TG0 0.002584 0.40219 10.3093
26 4ZAD 4LU 0.029 0.4071 10.4046
27 1OJ4 CDM 0.02005 0.40022 10.4046
28 3MTX PGT 0.03372 0.41616 10.596
29 5EZ7 FAD 0.03978 0.41185 10.9827
30 1FIQ FAD 0.03076 0.41765 14.4509
31 1QM5 GLC GLC GLC PO4 SGC GLC 0.04846 0.40831 14.4509
32 3AHQ FAD 0.03263 0.40444 14.4509
Feedback