Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO
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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2015
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_21625468_v67_n_p85_Howes http://hdl.handle.net/20.500.12110/paper_21625468_v67_n_p85_Howes |
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paper:paper_21625468_v67_n_p85_Howes2023-06-08T16:34:31Z Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO Computer simulation Distal residues Exogenous ligand binding H-bond Ligand affinity Ligand recognition Molecular dynamics simulation Resonance Raman Spectroscopy Truncated haemoglobins bacterial protein hemoglobin protein binding Actinobacteria chemistry enzyme active site enzymology metabolism Actinobacteria Bacterial Proteins Catalytic Domain Hemoglobins Protein Binding 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. All rights reserved. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_21625468_v67_n_p85_Howes http://hdl.handle.net/20.500.12110/paper_21625468_v67_n_p85_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 bacterial protein hemoglobin protein binding Actinobacteria chemistry enzyme active site enzymology metabolism Actinobacteria Bacterial Proteins Catalytic Domain Hemoglobins Protein Binding |
| spellingShingle |
Computer simulation Distal residues Exogenous ligand binding H-bond Ligand affinity Ligand recognition Molecular dynamics simulation Resonance Raman Spectroscopy Truncated haemoglobins bacterial protein hemoglobin protein binding Actinobacteria chemistry enzyme active site enzymology metabolism Actinobacteria Bacterial Proteins Catalytic Domain Hemoglobins Protein Binding 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 bacterial protein hemoglobin protein binding Actinobacteria chemistry enzyme active site enzymology metabolism Actinobacteria Bacterial Proteins Catalytic Domain Hemoglobins Protein Binding |
| 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. All rights reserved. |
| 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 |
| publishDate |
2015 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_21625468_v67_n_p85_Howes http://hdl.handle.net/20.500.12110/paper_21625468_v67_n_p85_Howes |
| _version_ |
1768543009471725568 |