Autonomous University of Barcelona

www.uab.cat
Barcelona, Spain

The Autonomous University of Barcelona also known as UAB is a public university mostly located in Cerdanyola del Vallès, near the city of Barcelona in Catalonia, Spain.As of 2012, it consists of 57 departments in the experimental, life, social and human science, spread among 13 faculties/schools. All these centers together award a total of 85 qualifications in the form of first degrees, diplomas, and engineering degrees. Moreover, almost 80 doctoral programs, and more than 80 other postgraduate programs are offered. UAB has more than 40,000 students and more than 3,600 academic and research staff. The UAB is a pioneering institution in terms of fostering research. There are many research institutes in the campus, as well as other research centers, technical support services and service-providing laboratories. Vila Universitària is the residential complex of the Universitat Autònoma de Barcelona, located on its campus, which has 812 apartments with a total housing capacity for 2193 persons and very good train and bus connections, only 25 minutes away from the centre of Barcelona.The UAB is considered to be the best University in Spain by the 2012 QS World University Rankings, which ranked the university 176th overall in the world. Its subject rankings were: 144th in Life science & Biomedicine, 92th in Arts & Humanities, 106th in Natural science, 95th in Social science and 203rd in Engineering & IT. Wikipedia.


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PubMed | Autonomous University of Barcelona
Type: Journal Article | Journal: Physical chemistry chemical physics : PCCP | Year: 2016

In the present work we have combined homology modeling, protein-ligand dockings, quantum mechanics/molecular mechanics calculations and molecular dynamics simulations to generate human 5-lipoxygenase (5-LOX):arachidonic acid (AA) complexes consistent with the 5-lipoxygenating activity (which implies hydrogen abstraction at the C7 position). Our results suggest that both the holo and the apo forms of human Stable 5-LOX could accommodate AA in a productive form for 5-lipoxygenation. The former, in a tail-first orientation, with the AA carboxylate end interacting with Lys409, gives the desired structures with C7 close to the Fe-OH(-) cofactor and suitable barrier heights for H7 abstraction. Only when using the apo form structure, a head-first orientation with the AA carboxylate close to His600 (a residue recently proposed as essential for AA positioning) is obtained in the docking calculations. However, the calculated barrier heights for this head-first orientation are in principle consistent with 5-LOX specificity, but also with 12/8 regioselectivity. Finally, long MD simulations give support to the recent hypothesis that the Phe177 + Tyr181 pair needs to close the active site access during the chemical reaction, and suggest that in the case of a head-first orientation Phe177 may be the residue interacting with the AA carboxylate.

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