Receptor
PDB id Resolution Class Description Source Keywords
4ewn 1.9 Å EC: 4.1.3.- STRUCTURE OF HISF-D130V+D176V WITH BOUND RCDRP THERMOTOGA MARITIMA LYASE
Ref.: A SUGAR ISOMERIZATION REACTION ESTABLISHED ON VARIO (BETA-ALPHA)8-BARREL SCAFFOLDS IS BASED ON SUBSTRATE-ASSISTED CATALYSIS PROTEIN ENG.DES.SEL. V. 25 751 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0VR D:400;
 Valid;
 none;
 Kd = 0.2 uM
351.246 C12 H18 N O9 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EWN 1.9 Å EC: 4.1.3.- STRUCTURE OF HISF-D130V+D176V WITH BOUND RCDRP THERMOTOGA MARITIMA LYASE
Ref.: A SUGAR ISOMERIZATION REACTION ESTABLISHED ON VARIO (BETA-ALPHA)8-BARREL SCAFFOLDS IS BASED ON SUBSTRATE-ASSISTED CATALYSIS PROTEIN ENG.DES.SEL. V. 25 751 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4EWN Kd = 0.2 uM 0VR C12 H18 N O9 P c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0VR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 137 1 1
2 0VR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0VR; Similar ligands found: 3
No: Ligand Similarity coefficient
1 IOA 0.8766
2 9FK 0.8717
3 IOC 0.8601
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EWN; Ligand: 0VR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4ewn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5A5W GUO 41.8972
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