1w3x

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[[Image:1w3x.gif|left|200px]]<br /><applet load="1w3x" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1w3x.gif|left|200px]]
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caption="1w3x, resolution 1.46&Aring;" />
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'''ISOPENICILLIN N SYNTHASE D-(L-A-AMINOADIPOYL)-(3R)-METHYL-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER COMPLEX (OXYGEN EXPOSED 5 MINUTES 20 BAR)'''<br />
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{{Structure
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|PDB= 1w3x |SIZE=350|CAPTION= <scene name='initialview01'>1w3x</scene>, resolution 1.46&Aring;
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|SITE= <scene name='pdbsite=AC1:W2x+Binding+Site+For+Chain+A'>AC1</scene>
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|LIGAND= <scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene> and <scene name='pdbligand=W2X:N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE'>W2X</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Isopenicillin-N_synthase Isopenicillin-N synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.21.3.1 1.21.3.1]
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|GENE= PCB C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=162425 Emericella nidulans])
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}}
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'''ISOPENICILLIN N SYNTHASE D-(L-A-AMINOADIPOYL)-(3R)-METHYL-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER COMPLEX (OXYGEN EXPOSED 5 MINUTES 20 BAR)'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1W3X is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Emericella_nidulans Emericella nidulans] with <scene name='pdbligand=FE2:'>FE2</scene> and <scene name='pdbligand=W2X:'>W2X</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Isopenicillin-N_synthase Isopenicillin-N synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.21.3.1 1.21.3.1] Known structural/functional Site: <scene name='pdbsite=AC1:W2x+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1W3X OCA].
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1W3X is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Emericella_nidulans Emericella nidulans]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1W3X OCA].
==Reference==
==Reference==
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Unexpected oxidation of a depsipeptide substrate analogue in crystalline isopenicillin N synthase., Daruzzaman A, Clifton IJ, Adlington RM, Baldwin JE, Rutledge PJ, Chembiochem. 2006 Feb;7(2):351-8. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16444759 16444759]
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Unexpected oxidation of a depsipeptide substrate analogue in crystalline isopenicillin N synthase., Daruzzaman A, Clifton IJ, Adlington RM, Baldwin JE, Rutledge PJ, Chembiochem. 2006 Feb;7(2):351-8. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16444759 16444759]
[[Category: Emericella nidulans]]
[[Category: Emericella nidulans]]
[[Category: Isopenicillin-N synthase]]
[[Category: Isopenicillin-N synthase]]
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[[Category: penicillin biosynthesis]]
[[Category: penicillin biosynthesis]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:40:12 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:51:48 2008''

Revision as of 12:51, 20 March 2008

Image:1w3x.gif


PDB ID 1w3x

Drag the structure with the mouse to rotate
, resolution 1.46Å
Sites:
Ligands: and
Gene: PCB C (Emericella nidulans)
Activity: Isopenicillin-N synthase, with EC number 1.21.3.1
Coordinates: save as pdb, mmCIF, xml



ISOPENICILLIN N SYNTHASE D-(L-A-AMINOADIPOYL)-(3R)-METHYL-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER COMPLEX (OXYGEN EXPOSED 5 MINUTES 20 BAR)


Overview

Isopenicillin N synthase (IPNS) is a non-heme iron(ii)-dependent oxidase that is central to penicillin biosynthesis. Herein, we report mechanistic studies of the IPNS reaction in the crystalline state, using the substrate analogue delta-(L-alpha-aminoadipoyl)-(3R)-methyl-L-cysteine D-alpha-hydroxyisovaleryl ester (AmCOV) to probe the early stages of the catalytic cycle. The X-ray crystal structure of the anaerobic IPNS:Fe(II):AmCOV complex was solved to 1.40 A resolution, and it reveals several subtle differences in the active site relative to the complex of the enzyme with its natural substrate. The crystalline IPNS:Fe(II):AmCOV complex was then exposed to oxygen gas at high pressure; this brought about reaction to give what appears to be a hydroxymethyl/ene-thiol product. A mechanism for this reaction is proposed. These results offer further insight into the delicate interplay of steric and electronic effects in the IPNS active site and the mechanistic intricacies of this remarkable enzyme.

About this Structure

1W3X is a Single protein structure of sequence from Emericella nidulans. Full crystallographic information is available from OCA.

Reference

Unexpected oxidation of a depsipeptide substrate analogue in crystalline isopenicillin N synthase., Daruzzaman A, Clifton IJ, Adlington RM, Baldwin JE, Rutledge PJ, Chembiochem. 2006 Feb;7(2):351-8. PMID:16444759

Page seeded by OCA on Thu Mar 20 14:51:48 2008

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