Receptor
PDB id Resolution Class Description Source Keywords
4wk2 2.5 Å NON-ENZYME: OTHER METAL ION AND LIGAND BINDING OF INTEGRIN HOMO SAPIENS CELL ADHESION-FIBRONECTIN RECEPTOR CELL ADHESION-IMMUNE SYSCOMPLEX
Ref.: METAL ION AND LIGAND BINDING OF INTEGRIN ALPHA 5 BE PROC.NATL.ACAD.SCI.USA V. 111 17863 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG I:1;
H:1;
G:1;
E:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG B:508;
B:510;
B:509;
A:520;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
CA A:501;
B:503;
A:503;
A:504;
B:502;
A:502;
 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...
NAG NAG BMA MAN MAN MAN MAN D:1;
 Invalid;
 none;
 submit data
1219.11 n/a O=C(N...
NAG NAG BMA MAN F:1;
 Invalid;
 none;
 submit data
732.686 n/a O=C(N...
MG B:501;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
GLY ARG GLY ASP SER PRO C:5000;
 Valid;
 none;
 submit data
475.483 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WK0 1.78 Å NON-ENZYME: OTHER METAL ION AND LIGAND BINDING OF INTEGRIN HOMO SAPIENS CELL ADHESION-FIBRONECTIN RECEPTOR CELL ADHESION-IMMUNE SYSCOMPLEX
Ref.: METAL ION AND LIGAND BINDING OF INTEGRIN ALPHA 5 BE PROC.NATL.ACAD.SCI.USA V. 111 17863 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4WK2 - GLY ARG GLY ASP SER PRO n/a n/a
2 4WK0 - ARG GLY ASP n/a n/a
3 4WK4 - ALA CYS ARG GLY ASP GLY TRP CYS 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 1331 families.
1 4WK2 - GLY ARG GLY ASP SER PRO n/a n/a
2 4WK0 - ARG GLY ASP n/a n/a
3 4WK4 - ALA CYS ARG GLY ASP GLY TRP CYS 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 1144 families.
1 4WK2 - GLY ARG GLY ASP SER PRO n/a n/a
2 4WK0 - ARG GLY ASP n/a n/a
3 4WK4 - ALA CYS ARG GLY ASP GLY TRP CYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY ARG GLY ASP SER PRO; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ARG GLY ASP SER PRO 1 1
2 GLU ARG GLY SER GLY ARG 0.520833 0.938776
3 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.490566 0.843137
4 ARG GLY ASP 0.465116 0.934783
5 ALA ILE ARG SER 0.446809 0.84
6 ALA ARG M3L SER 0.442105 0.677419
7 ARG ARG GLY CYS NH2 0.438202 0.816327
8 ARG ARG GLY LEU NH2 0.428571 0.784314
9 ARG ASP ALA ALA 0.426966 0.893617
10 ARG ARG GLY ILE NH2 0.423913 0.784314
11 ARG GLY ASP ILE ASN ASN ASN VAL 0.423423 0.781818
12 GLU ARG GLY MET THR 0.415094 0.814815
13 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.412371 0.86
14 ARG ARG GLY MET NH2 0.410526 0.740741
15 ASP GLN GLY ARG GLY ARG ARG ARG PRO 0.410256 0.716667
16 GLY ASP GLU VAL LYS VAL PHE ARG 0.408 0.796296
17 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.408 0.741935
18 VAL ALA PHE ARG SER 0.407407 0.807692
19 THR ALA ARG M3L SER THR 0.40625 0.677419
20 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.40458 0.779661
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ARG GLY ASP SER PRO; 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 : 4WK0; Ligand: ARG GLY ASP; 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: 4wk0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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