Modeling iron-catecholates binding to NGAL protein

Journal of Molecular Graphics and Modelling

Volumn 45, Issue , 2013, Pages 111-121

  Gómez Casado, Cristina ^a   Roth Walter, Franziska ^b   Jensen Jarolim, Erika ^b,c   Díaz Perales, Araceli ^a   Pacios, Luis F ^a  

^a UNIVERSIDAD POLITÉCNICA DE MADRID   (Spain)

^b UNIVERSITY OF VETERINARY MEDICINE   (Austria)

^c MEDICAL UNIVERSITY OF VIENNA   (Austria)

Author keywords

Catechols; Electrostatic potential; Iron chelators; Lipocalins; Protein ligand docking; Protein ligand interfaces

Indexed keywords

CATECHOLS; ELECTROSTATIC POTENTIALS; IRON CHELATORS; LIPOCALINS; PROTEIN-LIGAND DOCKING;

BIOCHEMISTRY; CHELATION; ELECTROSTATICS; HYDROGEN BONDS; IRON; PHENOLS; PROTEINS;

LIGANDS;

CATECHOL DERIVATIVE; CHELATING AGENT; ENTEROCHELIN; FERRIC ION; IRON; IRON CATECHOLATE; LIGAND; NEUTROPHIL GELATINASE ASSOCIATED LIPOCALIN; SIDEROPHORE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; ELECTRON; GEOMETRY; HYDROGEN BOND; MODEL; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN STRUCTURE; QUANTUM CHEMISTRY; STATIC ELECTRICITY;

CATECHOLS; ELECTROSTATIC POTENTIAL; IRON CHELATORS; LIPOCALINS; PROTEIN-LIGAND DOCKING; PROTEIN-LIGAND INTERFACES;

FERRIC COMPOUNDS; HYDROGEN BONDING; IRON; LIGANDS; LIPOCALINS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; STATIC ELECTRICITY;

EID: 84883524152     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.08.013     Document Type: Article

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