Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 8, 2015, Pages 737-756

  Paoletta, Silvia ^a   Sabbadin, Davide ^e   Von Kügelgen, Ivar ^b   Hinz, Sonja ^b   Katritch, Vsevolod ^c   Hoffmann, Kristina ^b   Abdelrahman, Aliaa ^b   Straßburger, Jens ^b   Baqi, Younis ^b,f   Zhao, Qiang ^d   Stevens, Raymond C ^c   Moro, Stefano ^e   Müller, Christa E ^b   Jacobson, Kenneth A ^a  

^a NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

^b UNIVERSITY OF BONN   (Germany)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^d SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^e UNIVERSITY OF PADOVA   (Italy)

^f SULTAN QABOOS UNIVERSITY   (Oman)

Author keywords

G protein coupled receptors; Molecular modeling; Nucleotides; Purines; Structure activity relationship; X ray crystallographic structures

Indexed keywords

AMINO ACIDS; BINDING ENERGY; BINDING SITES; KETONES; MOLECULAR DYNAMICS; MOLECULAR MODELING; NUCLEOTIDES; PROTEINS; SULFUR COMPOUNDS; UREA; X RAY CRYSTALLOGRAPHY;

ANTITHROMBOTIC; DIVERGENTS; G PROTEIN; G PROTEIN COUPLED RECEPTORS; LIGAND RECOGNITION; PHARMACEUTICAL DISCOVERY; PURINE; STRUCTURAL INFORMATION; STRUCTURE-ACTIVITY RELATIONSHIPS; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

LIGANDS;

ANTHRAQUINONE DERIVATIVE; DINUCLEOTIDE; LIGAND; NUCLEOTIDE DERIVATIVE; PARTIAL AGONIST; PIPERAZINE DERIVATIVE; PURINERGIC P2Y RECEPTOR AGONIST; PURINERGIC P2Y RECEPTOR ANTAGONIST; PURINERGIC P2Y12 RECEPTOR; SULFONAMIDE; SULFONYLUREA DERIVATIVE; TICAGRELOR; UREA DERIVATIVE; NUCLEOTIDE;

ARTICLE; BINDING SITE; CRYSTALLOGRAPHY; DRUG BINDING; HUMAN; HUMAN CELL; HYBRID; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; MUTAGENESIS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN STRUCTURE; STRUCTURE ACTIVITY RELATION; X RAY; CHEMISTRY; METABOLISM; PROCEDURES; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

ANTHRAQUINONES; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NUCLEOTIDES; PROTEIN CONFORMATION; PURINERGIC P2Y RECEPTOR AGONISTS; PURINERGIC P2Y RECEPTOR ANTAGONISTS; RECEPTORS, PURINERGIC P2Y12; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES;

EID: 84939261962     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9858-z     Document Type: Article

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