2jpr

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[[Image:2jpr.jpg|left|200px]]
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{{Seed}}
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{{STRUCTURE_2jpr| PDB=2jpr | SCENE= }}
{{STRUCTURE_2jpr| PDB=2jpr | SCENE= }}
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'''Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1'''
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===Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1===
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==Overview==
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The CA domain of the human immunodeficiency virus type 1 (HIV-1) Gag polyprotein plays critical roles in both the early and late phases of viral replication and is therefore an attractive antiviral target. Compounds with antiviral activity were recently identified that bind to the N-terminal domain of CA (CA N) and inhibit capsid assembly during viral maturation. We have determined the structure of the complex between CA N and the antiviral assembly inhibitor N-(3-chloro-4-methylphenyl)-N'-{2-[({5-[(dimethylamino)-methyl]-2-furyl}-m ethyl)-sulfanyl]ethyl}-urea) (CAP-1) using a combination of NMR spectroscopy and X-ray crystallography. The protein undergoes a remarkable conformational change upon CAP-1 binding, in which Phe32 is displaced from its buried position in the protein core to open a deep hydrophobic cavity that serves as the ligand binding site. The aromatic ring of CAP-1 inserts into the cavity, with the urea NH groups forming hydrogen bonds with the backbone oxygen of Val59 and the dimethylamonium group interacting with the side-chains of Glu28 and Glu29. Elements that could be exploited to improve binding affinity are apparent in the structure. The displacement of Phe32 by CAP-1 appears to be facilitated by a strained main-chain conformation, which suggests a potential role for a Phe32 conformational switch during normal capsid assembly.
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The line below this paragraph, {{ABSTRACT_PUBMED_17826792}}, adds the Publication Abstract to the page
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(as it appears on PubMed at http://www.pubmed.gov), where 17826792 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17826792}}
==About this Structure==
==About this Structure==
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2JPR is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Viruses Viruses]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2JPR OCA].
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2JPR is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Viruses Viruses]. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2JPR OCA].
==Reference==
==Reference==
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[[Category: Hiv-1]]
[[Category: Hiv-1]]
[[Category: Viral protein]]
[[Category: Viral protein]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 09:09:42 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 07:07:47 2008''

Revision as of 04:07, 29 July 2008

Image:2jpr.png

Template:STRUCTURE 2jpr

Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1

Template:ABSTRACT PUBMED 17826792

About this Structure

2JPR is a Single protein structure of sequence from Viruses. Full experimental information is available from OCA.

Reference

Structure of the antiviral assembly inhibitor CAP-1 complex with the HIV-1 CA protein., Kelly BN, Kyere S, Kinde I, Tang C, Howard BR, Robinson H, Sundquist WI, Summers MF, Hill CP, J Mol Biol. 2007 Oct 19;373(2):355-66. Epub 2007 Aug 15. PMID:17826792

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