Receptor
PDB id Resolution Class Description Source Keywords
6W70 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF APIXABAN-BOUND ABLE SYNTHETIC CONSTRUCT 4-HELIX BUNDLE DE NOVO LIGAND-BINDING DE NOVO PROTEIN
Ref.: A DEFINED STRUCTURAL UNIT ENABLES DE NOVO DESIGN OF SMALL-MOLECULE-BINDING PROTEINS. SCIENCE V. 369 1227 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GG2 C:201;
A:303;
 Valid;
Valid;
 none;
none;
 submit data
459.497 C25 H25 N5 O4 COc1c...
ACT A:302;
A:304;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
SO4 A:301;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6W70 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF APIXABAN-BOUND ABLE SYNTHETIC CONSTRUCT 4-HELIX BUNDLE DE NOVO LIGAND-BINDING DE NOVO PROTEIN
Ref.: A DEFINED STRUCTURAL UNIT ENABLES DE NOVO DESIGN OF SMALL-MOLECULE-BINDING PROTEINS. SCIENCE V. 369 1227 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6W70 - GG2 C25 H25 N5 O4 COc1ccc(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6W70 - GG2 C25 H25 N5 O4 COc1ccc(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6W70 - GG2 C25 H25 N5 O4 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GG2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GG2 1 1
2 LG0 0.439252 0.783784
Similar Ligands (3D)
Ligand no: 1; Ligand: GG2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 JNJ 0.8831
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6W70; Ligand: GG2; 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: 6w70.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6W70; Ligand: GG2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6w70.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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