Computational study of the catalytic domain of human neutrophil collagenase. Specific role of the S3 and S′3 subsites in the interaction with a phosphonate inhibitor

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 3, 2002, Pages 213-225

  Aschi, Massimiliano ^a   Roccatano, Danilo ^a   Di Nola, Alfredo ^b   Gallina, Carlo ^c   Gavuzzo, Enrico ^d   Pochetti, Giorgio ^d   Pieper, Michael ^e   Tschesche, Harald ^e   Mazza, Fernando ^a,d  

^a UNIVERSITY OF L'AQUILA   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c UNIVERSITY OF CHIETI   (Italy)

^d CNR   (Italy)

^e BIELEFELD UNIVERSITY   (Germany)

Author keywords

Enzyme inhbitor binding; Essential dynamics; Human neutrophil collagenase; Molecular dynamics

Indexed keywords

CHAINS; COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; DEGREES OF FREEDOM (MECHANICS); DRUG THERAPY; ENZYME ACTIVITY; SOLUTIONS;

CATALYTIC DOMAINS; COLLAGENASE; CRYSTALS STRUCTURES; ENZYME-INHBITOR BINDING; ESSENTIAL DYNAMICS; HUMAN NEUTROPHIL; HUMAN NEUTROPHILE COLLAGENASE; MD SIMULATION; PHOSPHONATES; SUBSITES;

MOLECULAR DYNAMICS;

AMINO ACID DERIVATIVE; ENZYME INHIBITOR; LEUCINE; METALLOPROTEINASE INHIBITOR; NEUTROPHIL COLLAGENASE; PEROXIDE; PHOSPHONIC ACID DERIVATIVE; PROLINE; TRYPTOPHAN; ZINC;

ARTICLE; BINDING SITE; CHELATION; CHEMICAL INTERACTION; COMPUTER SIMULATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENZYME ACTIVE SITE; ENZYME BINDING; ENZYME CONFORMATION; ENZYME INHIBITOR INTERACTION; ENZYME STRUCTURE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION; STRUCTURE ANALYSIS;

EID: 0036520839     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1020178822319     Document Type: Article

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