Receptor
PDB id Resolution Class Description Source Keywords
5CLO 2.3 Å EC: 5.3.2.6 CRYSTAL STRUCTURE OF A 4-OXALOCROTONATE TAUTOMERASE MUTANT I WITH NITROSTYRENE AT 2.3 ANGSTROM PSEUDOMONAS PUTIDA 4-OXALOCROTONATE TAUTOMERASE BETA-ALPHA-BETA STRUCTURAL MOTTAUTOMERASE SUPERFAMILY ISOMERASE
Ref.: USING MUTABILITY LANDSCAPES OF A PROMISCUOUS TAUTOM GUIDE THE ENGINEERING OF ENANTIOSELECTIVE MICHAELAS NAT COMMUN V. 7 10911 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NS8 M:101;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 submit data
149.147 C8 H7 N O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CLO 2.3 Å EC: 5.3.2.6 CRYSTAL STRUCTURE OF A 4-OXALOCROTONATE TAUTOMERASE MUTANT I WITH NITROSTYRENE AT 2.3 ANGSTROM PSEUDOMONAS PUTIDA 4-OXALOCROTONATE TAUTOMERASE BETA-ALPHA-BETA STRUCTURAL MOTTAUTOMERASE SUPERFAMILY ISOMERASE
Ref.: USING MUTABILITY LANDSCAPES OF A PROMISCUOUS TAUTOM GUIDE THE ENGINEERING OF ENANTIOSELECTIVE MICHAELAS NAT COMMUN V. 7 10911 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NS8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NS8 1 1
2 P81 0.527778 0.766667
3 P80 0.452381 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: NS8; 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 : 5CLO; Ligand: NS8; 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: 5clo.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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