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1b6m

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{{STRUCTURE_1b6m| PDB=1b6m | SCENE= }}
{{STRUCTURE_1b6m| PDB=1b6m | SCENE= }}
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'''HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6'''
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===HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6===
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==Overview==
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High-resolution crystal structures are described for seven macrocycles complexed with HIV-1 protease (HIVPR). The macrocycles possess two amides and an aromatic group within 15-17 membered rings designed to replace N- or C-terminal tripeptides from peptidic inhibitors of HIVPR. Appended to each macrocycle is a transition state isostere and either an acyclic peptide, nonpeptide, or another macrocycle. These cyclic analogues are potent inhibitors of HIVPR, and the crystal structures show them to be structural mimics of acyclic peptides, binding in the active site of HIVPR via the same interactions. Each macrocycle is restrained to adopt a beta-strand conformation which is preorganized for protease binding. An unusual feature of the binding of C-terminal macrocyclic inhibitors is the interaction between a positively charged secondary amine and a catalytic aspartate of HIVPR. A bicyclic inhibitor binds similarly through its secondary amine that lies between its component N-terminal and C-terminal macrocycles. In contrast, the corresponding tertiary amine of the N-terminal macrocycles does not interact with the catalytic aspartates. The amine-aspartate interaction induces a 1.5 A N-terminal translation of the inhibitors in the active site and is accompanied by weakened interactions with a water molecule that bridges the ligand to the enzyme, as well as static disorder in enzyme flap residues. This flexibility may facilitate peptide cleavage and product dissociation during catalysis. Proteases [Aba67,95]HIVPR and [Lys7,Ile33,Aba67,95]HIVPR used in this work were shown to have very similar crystal structures.
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(as it appears on PubMed at http://www.pubmed.gov), where 10387041 is the PubMed ID number.
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{{ABSTRACT_PUBMED_10387041}}
==About this Structure==
==About this Structure==
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[[Category: Schindeler, A.]]
[[Category: Schindeler, A.]]
[[Category: Wickramasinghe, W A.]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 18:23:22 2008''

Revision as of 15:23, 30 June 2008

Image:1b6m.png

Template:STRUCTURE 1b6m

HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6

Template:ABSTRACT PUBMED 10387041

About this Structure

1B6M is a Single protein structure of sequence from Human immunodeficiency virus type 1 (isolate arv2/sf2). Full crystallographic information is available from OCA.

Reference

Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease., Martin JL, Begun J, Schindeler A, Wickramasinghe WA, Alewood D, Alewood PF, Bergman DA, Brinkworth RI, Abbenante G, March DR, Reid RC, Fairlie DP, Biochemistry. 1999 Jun 22;38(25):7978-88. PMID:10387041

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