About: RMSDCa in green, backbone [RMSDBb] in red, and all-heavy atom [RMSDAll]in blue. RMSDs plotted against the simulation time 100ns

4HBU

High Throughput Virtual Screening and Molecular Dynamics Simulation for Identifying a Putative Inhibitor of Bacterial CTX-M-15 1

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Details.

Scientist
Shazi Shakil 1 2 3, Syed M Danish Rizvi 4, Nigel H Greig
Protein
CTX-M-15 enzyme
Ligand
5-Amino-1-(2H-[1,2,4]triazino[5,6-b]indol-3-yl)-1H-pyrazole-4-carbonitrile,
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
CTX-M-type enzymes are a group of class A extended-spectrum β-lactamases (ESBLs) that are rapidly spreading among Enterobacteriaceae worldwide.
Ligand Details
5-Amino-1-(2H-[1,2,4]triazino[5,6-b]indol-3-yl)-1H-pyrazole-4-carbonitrile, denoted by the MCULE-1352214421-0-56, displayed the most efficient binding with bacterial CTX-M-15 enzyme. This screened molecule significantly interacted with CTX-M-15 via 13 amino acid residues. Notably, nine amino acid residues were found common to avibactam binding (the reference ligand)
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