Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO

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In this chapter, we will discuss the paradigmatic case of Thermobifida fusca (Tf-trHb) HbO in its ferrous and ferric states and its behaviour towards a battery of possible ligands. This choice was dictated by the fact that it has been one of the most extensively studied truncated haemoglobins, both...

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Autores principales: Howes, B.D., Boechi, L., Boffi, A., Estrin, D.E., Smulevich, G.
Formato: SER
Materias:
Computer simulation
Distal residues
Exogenous ligand binding
H-bond
Ligand affinity
Ligand recognition
Molecular dynamics simulation
Resonance Raman
Spectroscopy
Truncated haemoglobins
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00652911_v_n_p_Howes
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00652911_v_n_p_Howes2023-10-03T14:52:55Z Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO Howes, B.D. Boechi, L. Boffi, A. Estrin, D.E. Smulevich, G. Computer simulation Distal residues Exogenous ligand binding H-bond Ligand affinity Ligand recognition Molecular dynamics simulation Resonance Raman Spectroscopy Truncated haemoglobins In this chapter, we will discuss the paradigmatic case of Thermobifida fusca (Tf-trHb) HbO in its ferrous and ferric states and its behaviour towards a battery of possible ligands. This choice was dictated by the fact that it has been one of the most extensively studied truncated haemoglobins, both in terms of spectroscopic and molecular dynamics studies. Tf-trHb typifies the structural properties of group II trHbs, as the active site is characterized by a highly polar distal environment in which TrpG8, TyrCD1, and TyrB10 provide three potential H-bond donors in the distal cavity capable of stabilizing the incoming ligands. The role of these residues in key topological positions, and their interplay with the iron-bound ligands, has been addressed in studies carried out on the CO, F-, OH-, CN-, and HS- adducts formed with the wild-type protein and a combinatorial set of mutants, in which the distal polar residues, TrpG8, TyrCD1, and TyrB10, have been singly, doubly, or triply replaced by a Phe residue. In this context, such a complete analysis provides an excellent benchmark for the investigation of the relationship between protein structure and function, allowing one to translate physicochemical properties of the active site into the observed functional behaviour. Tf-trHb will be compared with other members of the group II trHbs and, more generally, with members of the other trHb subgroups. © 2015 Elsevier Ltd. Fil:Boechi, L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. SER info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00652911_v_n_p_Howes
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Computer simulation
Distal residues
Exogenous ligand binding
H-bond
Ligand affinity
Ligand recognition
Molecular dynamics simulation
Resonance Raman
Spectroscopy
Truncated haemoglobins
spellingShingle Computer simulation
Distal residues
Exogenous ligand binding
H-bond
Ligand affinity
Ligand recognition
Molecular dynamics simulation
Resonance Raman
Spectroscopy
Truncated haemoglobins
Howes, B.D.
Boechi, L.
Boffi, A.
Estrin, D.E.
Smulevich, G.
Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
topic_facet Computer simulation
Distal residues
Exogenous ligand binding
H-bond
Ligand affinity
Ligand recognition
Molecular dynamics simulation
Resonance Raman
Spectroscopy
Truncated haemoglobins
description In this chapter, we will discuss the paradigmatic case of Thermobifida fusca (Tf-trHb) HbO in its ferrous and ferric states and its behaviour towards a battery of possible ligands. This choice was dictated by the fact that it has been one of the most extensively studied truncated haemoglobins, both in terms of spectroscopic and molecular dynamics studies. Tf-trHb typifies the structural properties of group II trHbs, as the active site is characterized by a highly polar distal environment in which TrpG8, TyrCD1, and TyrB10 provide three potential H-bond donors in the distal cavity capable of stabilizing the incoming ligands. The role of these residues in key topological positions, and their interplay with the iron-bound ligands, has been addressed in studies carried out on the CO, F-, OH-, CN-, and HS- adducts formed with the wild-type protein and a combinatorial set of mutants, in which the distal polar residues, TrpG8, TyrCD1, and TyrB10, have been singly, doubly, or triply replaced by a Phe residue. In this context, such a complete analysis provides an excellent benchmark for the investigation of the relationship between protein structure and function, allowing one to translate physicochemical properties of the active site into the observed functional behaviour. Tf-trHb will be compared with other members of the group II trHbs and, more generally, with members of the other trHb subgroups. © 2015 Elsevier Ltd.
format SER
author Howes, B.D.
Boechi, L.
Boffi, A.
Estrin, D.E.
Smulevich, G.
author_facet Howes, B.D.
Boechi, L.
Boffi, A.
Estrin, D.E.
Smulevich, G.
author_sort Howes, B.D.
title Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
title_short Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
title_full Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
title_fullStr Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
title_full_unstemmed Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
title_sort bridging theory and experiment to address structural properties of truncated haemoglobins: insights from thermobifida fusca hbo
url http://hdl.handle.net/20.500.12110/paper_00652911_v_n_p_Howes
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AT estrinde bridgingtheoryandexperimenttoaddressstructuralpropertiesoftruncatedhaemoglobinsinsightsfromthermobifidafuscahbo
AT smulevichg bridgingtheoryandexperimenttoaddressstructuralpropertiesoftruncatedhaemoglobinsinsightsfromthermobifidafuscahbo
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