Receptor
PDB id Resolution Class Description Source Keywords
4OB1 1.63 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE FROM PSEUDONOCARDIA T BOUND TO BUTANEBORONIC ACID VIA CO-CRYSTALLIZATION PSEUDONOCARDIA THERMOPHILA NITRILE HYDRATASE NULCEOPHILE HYDROLASE
Ref.: THE ACTIVE SITE SULFENIC ACID LIGAND IN NITRILE HYD CAN FUNCTION AS A NUCLEOPHILE. J.AM.CHEM.SOC. V. 136 1186 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BUB A:302;
Valid;
none;
submit data
101.94 C4 H11 B O2 B(CCC...
CO A:301;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OB1 1.63 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE FROM PSEUDONOCARDIA T BOUND TO BUTANEBORONIC ACID VIA CO-CRYSTALLIZATION PSEUDONOCARDIA THERMOPHILA NITRILE HYDRATASE NULCEOPHILE HYDROLASE
Ref.: THE ACTIVE SITE SULFENIC ACID LIGAND IN NITRILE HYD CAN FUNCTION AS A NUCLEOPHILE. J.AM.CHEM.SOC. V. 136 1186 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
2 4OB0 Ki = 5 uM PBC C6 H7 B O2 B(c1ccccc1....
3 4OB2 - BUB C4 H11 B O2 B(CCCC)(O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
2 4OB0 Ki = 5 uM PBC C6 H7 B O2 B(c1ccccc1....
3 4OB2 - BUB C4 H11 B O2 B(CCCC)(O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BUB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BUB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OB1; Ligand: BUB; 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: 4ob1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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