Receptor
PDB id Resolution Class Description Source Keywords
4LUS 2.1 Å EC: 5.1.1.1 ALANINE RACEMASE [CLOSTRIDIUM DIFFICILE 630] CLOSTRIDIUM DIFFICILE ALANINE RACEMASE ISOMERASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF ALANINE RACE THE MULTIDRUG-RESISTANT CLOSTRIDIUM DIFFICILE STRAI ACTA CRYSTALLOGR.,SECT.D V. 70 1922 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TCE B:401;
Valid;
none;
submit data
250.186 C9 H15 O6 P C(CP(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LUS 2.1 Å EC: 5.1.1.1 ALANINE RACEMASE [CLOSTRIDIUM DIFFICILE 630] CLOSTRIDIUM DIFFICILE ALANINE RACEMASE ISOMERASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF ALANINE RACE THE MULTIDRUG-RESISTANT CLOSTRIDIUM DIFFICILE STRAI ACTA CRYSTALLOGR.,SECT.D V. 70 1922 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4LUS - TCE C9 H15 O6 P C(CP(CCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4LUS - TCE C9 H15 O6 P C(CP(CCC(=....
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 4LUS - TCE C9 H15 O6 P C(CP(CCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TCE 1 1
2 SIN 0.45 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 Z3P 0.9168
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LUS; Ligand: TCE; 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: 4lus.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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