Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:508;
B:509;
A:511;
A:516;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:512;
A:514;
B:506;
B:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN MAN A:505;
Invalid;
none;
submit data n/a n/a n/a n/a
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...
MG B:501;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
ARG GLY ASP C:1524;
Valid;
none;
submit data
331.353 n/a O=C([...
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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: ARG GLY ASP; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG GLY ASP 1 1
2 ARG GLY THR 0.58209 0.893617
3 LYS GLY GLU 0.529412 0.795455
4 ARG GLY ASP ILE ASN ASN ASN VAL 0.516484 0.826923
5 ARG ASP ALA ALA 0.507042 0.954545
6 ARG ASP 0.5 0.953488
7 GLU ARG GLY SER GLY ARG 0.482353 0.877551
8 ARG ARG ARG ARG ARG ARG ARG ARG 0.472222 0.844444
9 ARG ALA ARG 0.464789 0.822222
10 GLY ARG GLY ASP SER PRO 0.452381 0.934783
11 ARG GLU 0.441176 0.930233
12 ARG ARG GLY CYS NH2 0.435897 0.888889
13 ARG VAL 0.432836 0.826087
14 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.422535 0.888889
15 ARG ARG GLY ILE NH2 0.419753 0.833333
16 ARG ARG GLY LEU NH2 0.419753 0.833333
17 ARG SER ARG 0.410959 0.854167
18 ARG ARG GLY MET NH2 0.409639 0.784314
19 GLU ALY ARG 0.409639 0.854167
20 THR ALA ARG M3L SER THR 0.409639 0.629032
21 ARG ILE ALA ALA ALA 0.407895 0.787234
22 ARG ARG ALA ALA 0.402597 0.869565
23 ARG LEU GLY GLU SER 0.4 0.829787
24 LYS GLY LYS 0.4 0.777778
25 LYS ARG LYS ARG LYS ARG LYS ARG 0.4 0.826087
26 ARG GLU ALA ALA 0.4 0.911111
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: 1
This union binding pocket(no: 1) in the query (biounit: 4wk0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EOO CIT 0.01731 0.40751 7.54717
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