4wg2: Difference between revisions

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'''~~Unreleased~~ structure'''

==P411BM3-CIS T438S I263F regioselective C-H amination catalyst==

== Structural highlights ==

<table><tr><td colspan='2'>[[4wg2]] is a 3 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WG2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WG2 FirstGlance]. <br>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>

<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4h23|4h23]]</td></tr>

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4wg2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wg2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wg2 RCSB], [http://www.ebi.ac.uk/pdbsum/4wg2 PDBsum]</span></td></tr>

</table>

== Publication Abstract from PubMed ==

We recently demonstrated that variants of cytochrome P450BM3 (CYP102A1) catalyze the insertion of nitrogen species into benzylic C-H bonds to form new C-N bonds. An outstanding challenge in the field of C-H amination is catalyst-controlled regioselectivity. Here, we report two engineered variants of P450BM3 that provide divergent regioselectivity for C-H amination-one favoring amination of benzylic C-H bonds and the other favoring homo-benzylic C-H bonds. The two variants provide nearly identical kinetic isotope effect values (2.8-3.0), suggesting that C-H abstraction is rate-limiting. The 2.66-A crystal structure of the most active enzyme suggests that the engineered active site can preorganize the substrate for reactivity. We hypothesize that the enzyme controls regioselectivity through localization of a single C-H bond close to the iron nitrenoid.

~~The entry 4wg2 is ON HOLD~~

Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C-H Amination.,Hyster TK, Farwell CC, Buller AR, McIntosh JA, Arnold FH J Am Chem Soc. 2014 Oct 24. PMID:25325618<ref>PMID:25325618</ref>

~~Authors~~: ~~Hyster~~, T.K., Farwell, C.C., ~~Buller, A~~.~~R.,~~ McIntosh, J.A.~~, Arnold, F.H.~~

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

</div>

~~Description~~: ~~P411BM3-CIS T438S I263F regioselective C~~-~~H amination catalyst~~

== References ==

__TOC__

</StructureSection>

[[Category: Arnold, F H.]]

[[Category: Buller, A R.]]

[[Category: Farwell, C C.]]

[[Category: Hyster, T K.]]

[[Category: McIntosh, J A.]]

[[Category: Catalysis]]

[[Category: Engineering]]

[[Category: Oxidoreductase]]

[[Category: P411bm3-cis]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+==P411BM3-CIS T438S I263F regioselective C-H amination catalyst==
+<StructureSection load='4wg2' size='340' side='right' caption='[[4wg2]], [[Resolution|resolution]] 2.66&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[4wg2]] is a 3 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WG2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WG2 FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4h23|4h23]]</td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4wg2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wg2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wg2 RCSB], [http://www.ebi.ac.uk/pdbsum/4wg2 PDBsum]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+We recently demonstrated that variants of cytochrome P450BM3 (CYP102A1) catalyze the insertion of nitrogen species into benzylic C-H bonds to form new C-N bonds. An outstanding challenge in the field of C-H amination is catalyst-controlled regioselectivity. Here, we report two engineered variants of P450BM3 that provide divergent regioselectivity for C-H amination-one favoring amination of benzylic C-H bonds and the other favoring homo-benzylic C-H bonds. The two variants provide nearly identical kinetic isotope effect values (2.8-3.0), suggesting that C-H abstraction is rate-limiting. The 2.66-A crystal structure of the most active enzyme suggests that the engineered active site can preorganize the substrate for reactivity. We hypothesize that the enzyme controls regioselectivity through localization of a single C-H bond close to the iron nitrenoid.
-The entry 4wg2 is ON HOLD
+Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C-H Amination.,Hyster TK, Farwell CC, Buller AR, McIntosh JA, Arnold FH J Am Chem Soc. 2014 Oct 24. PMID:25325618<ref>PMID:25325618</ref>
-Authors: Hyster, T.K., Farwell, C.C., Buller, A.R., McIntosh, J.A., Arnold, F.H.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: P411BM3-CIS T438S I263F regioselective C-H amination catalyst
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Arnold, F H.]]
+[[Category: Buller, A R.]]
+[[Category: Farwell, C C.]]
+[[Category: Hyster, T K.]]
+[[Category: McIntosh, J A.]]
+[[Category: Catalysis]]
+[[Category: Engineering]]
+[[Category: Oxidoreductase]]
+[[Category: P411bm3-cis]]