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 H:1;
F:1;
G:1;
E:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN MAN D:1;
 Invalid;
 none;
 submit data
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(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: ARG GLY ASP; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG GLY ASP 1 1
2 ARG GLY THR 0.594203 0.893617
3 ARG GLY ASP ILE ASN ASN ASN VAL 0.526882 0.826923
4 ARG ASP ALA ALA 0.520548 0.954545
5 ARG ASP 0.507463 0.976744
6 LYS GLY GLU 0.507042 0.818182
7 ARG ALA ARG 0.486111 0.822222
8 GLU ARG GLY SER GLY ARG 0.477273 0.877551
9 ARG ARG GLY CYS NH2 0.473684 0.869565
10 GLY ARG GLY ASP SER PRO 0.465116 0.934783
11 ARG ARG GLY ILE NH2 0.455696 0.833333
12 ARG ARG GLY LEU NH2 0.443038 0.833333
13 ARG ILE ALA ALA ALA 0.44 0.787234
14 MET ARG THR GLY ASN ALA XSN 0.432432 0.734694
15 ARG SER ARG 0.426667 0.854167
16 ARG ARG GLY MET NH2 0.421687 0.784314
17 ARG LEU GLY GLU SER 0.421053 0.829787
18 ARG ARG ALA ALA 0.417722 0.869565
19 ARG GLU ALA ALA 0.414634 0.911111
20 GLY ALA ARG 0.4 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG GLY ASP; 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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