2016
DOI: 10.4236/jbpc.2016.73006
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Molecular Modelling of Human Multidrug Resistance Protein 5 (ABCC5)

Abstract: Multidrug resistance protein 5 (MRP5/ABCC5) is a 161 kDa member of the super family of ATPbinding cassette (ABC) superfamily of transmembrane transporters that is clinically relevant for its ability to confer multidrug resistance by actively effluxing anticancer drugs. ABCC5 has also been identified as an efflux transporter of cGMP (cyclic guanosine monophosphate). Elevated intracellular levels of cGMP in cancer cells have been implicated in several clinical studies, that may induce apoptosis, and as a result … Show more

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Cited by 2 publications
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“…As such, it seems reasonable to investigate the transporter-ligand interactions using a homology model. The models were constructed using MODELLER as described previously 38 and were assessed on the basis of normalized Discrete Optimized Protein Energy (DOPE) score 55,56 . The top-ranked model in terms of the DOPE score (−0.41) was analyzed by means of residue hydrophobicity, and electrostatic potential calculations (see Supplementary Information, Figs S1, S2).…”
Section: Resultsmentioning
confidence: 99%
“…As such, it seems reasonable to investigate the transporter-ligand interactions using a homology model. The models were constructed using MODELLER as described previously 38 and were assessed on the basis of normalized Discrete Optimized Protein Energy (DOPE) score 55,56 . The top-ranked model in terms of the DOPE score (−0.41) was analyzed by means of residue hydrophobicity, and electrostatic potential calculations (see Supplementary Information, Figs S1, S2).…”
Section: Resultsmentioning
confidence: 99%
“…We used the previously reported sequence alignment for building the models ( Puthenkalam et al, 2016 ). The top-scoring model, with respect to the DOPE score ( Shen and Sali, 2006 ; Singh, 2016 , p. 5), was selected for the docking studies. The model was subjected to automated structure preparation using the Protein Preparation Wizard ( Schrodinger Suite 2015, 2015 ) in the Schrödinger Suite in order to optimize the hydrogen bonding network, and enable proper protonation of titratable residues and optimal selection of the Asn, Gln, and His side-chain orientation.…”
Section: Methodsmentioning
confidence: 99%