Receptor
PDB id Resolution Class Description Source Keywords
6GWE 2.3 Å EC: 3.4.21.5 CRYSTAL STRUCTURE OF THROMBIN BOUND TO P2 MACROCYCLE HOMO SAPIENS SERINE PORTEASE BLOOD COAGULATION HYDROLASE
Ref.: THIOL-TO-AMINE CYCLIZATION REACTION ENABLES SCREENI LARGE LIBRARIES OF MACROCYCLIC COMPOUNDS AND THE GE OF SUB-KILODALTON LIGANDS. SCI ADV V. 5 W2851 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO H:303;
A:303;
A:305;
A:304;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NA A:306;
H:304;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
NAG A:302;
H:302;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
ODB H:301;
A:301;
 Valid;
Valid;
 none;
Atoms found MORE than expected: % Diff = 2;
 Ki = 42 nM
666.834 C33 H46 N8 O5 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GWE 2.3 Å EC: 3.4.21.5 CRYSTAL STRUCTURE OF THROMBIN BOUND TO P2 MACROCYCLE HOMO SAPIENS SERINE PORTEASE BLOOD COAGULATION HYDROLASE
Ref.: THIOL-TO-AMINE CYCLIZATION REACTION ENABLES SCREENI LARGE LIBRARIES OF MACROCYCLIC COMPOUNDS AND THE GE OF SUB-KILODALTON LIGANDS. SCI ADV V. 5 W2851 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 6GWE Ki = 42 nM ODB C33 H46 N8 O5 S [H]/N=C(/N....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 6GWE Ki = 42 nM ODB C33 H46 N8 O5 S [H]/N=C(/N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 6GWE Ki = 42 nM ODB C33 H46 N8 O5 S [H]/N=C(/N....
2 1RIW ic50 = 28 nM OSC C34 H44 N6 O5 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ODB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ODB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ODB; 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 : 6GWE; Ligand: ODB; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6gwe.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1FIW PBZ 49.4163
Pocket No.: 2; Query (leader) PDB : 6GWE; Ligand: ODB; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 6gwe.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1FIW PBZ 49.4163
3 1PQ7 ARG 49.5536
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