8vhs: Difference between revisions

(One intermediate revision by the same user not shown)

Line 1:

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

~~The entry~~ 8vhs is ~~ON HOLD until Paper~~ Publication

==X-ray Structure of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif==

== Structural highlights ==

<table><tr><td colspan='2'>[[8vhs]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8VHS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8VHS FirstGlance]. <br>

</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.36Å</td></tr>

<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=CU:COPPER+(II)+ION'>CU</scene>, <scene name='pdbligand=NH2:AMINO+GROUP'>NH2</scene></td></tr>

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8vhs FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8vhs OCA], [https://pdbe.org/8vhs PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8vhs RCSB], [https://www.ebi.ac.uk/pdbsum/8vhs PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8vhs ProSAT]</span></td></tr>

</table>

== Publication Abstract from PubMed ==

Metalloenzymes play essential roles in biology. However, unraveling how outer-sphere interactions can be predictably controlled to influence their functions remains a significant challenge. Inspired by Cu enzymes, we demonstrate how variations in the primary, secondary, and outer coordination-sphere interactions of de novo designed artificial copper proteins (ArCuPs) within trimeric (3SCC) and tetrameric (4SCC) self-assemblies-featuring a trigonal Cu(His)(3) and a square pyramidal Cu(His)(4)(OH(2)) coordination-influence their catalytic and electron transfer properties. While 3SCC electrocatalyzes C-H oxidation, 4SCC does not. Cu(I)-3SCC reacts more rapidly with H(2)O(2) than O(2), whereas 4SCC is less active. Electron transfer, reorganization energies, and extended H(2)O-mediated hydrogen bonding patterns provide insights into the observed reactivity differences. The inactivity of 4SCC is attributed to a significant solvent reorganization energy barrier mediated by a specific His---Glu hydrogen bond. When this hydrogen bond is disrupted, the solvent reorganization energy is reduced, and C-H peroxidation activity is restored.

~~Authors: Chakraborty~~, S., Mitra, S., ~~Prakash~~, D., Prasad, P.

Controlling outer-sphere solvent reorganization energy to turn on or off the function of artificial metalloenzymes.,Prakash D, Mitra S, Sony S, Murphy M, Andi B, Ashley L, Prasad P, Chakraborty S Nat Commun. 2025 Mar 28;16(1):3048. doi: 10.1038/s41467-025-57904-5. PMID:40155633<ref>PMID:40155633</ref>

~~Description~~: ~~X-ray Structure of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif~~

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

[[Category: ~~Unreleased~~ Structures]]

</div>

[[Category: Chakraborty, S]]

[[Category: Mitra, S]]

== References ==

[[Category: ~~Prasad, P~~]]

[[Category: ~~Prakash, D~~]]

__TOC__

</StructureSection>

[[Category: Large Structures]]

[[Category: Synthetic construct]]

[[Category: Chakraborty S]]

[[Category: Mitra S]]

[[Category: Prakash D]]

[[Category: Prasad P]]

Navigation menu

Page actions

Page actions

Personal tools

Navigation

Search

Tools

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
-The entry 8vhs is ON HOLD  until Paper Publication
+==X-ray Structure of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif==
+<StructureSection load='8vhs' size='340' side='right'caption='[[8vhs]], [[Resolution|resolution]] 1.36&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[8vhs]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8VHS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8VHS FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.36&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=CU:COPPER+(II)+ION'>CU</scene>, <scene name='pdbligand=NH2:AMINO+GROUP'>NH2</scene></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8vhs FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8vhs OCA], [https://pdbe.org/8vhs PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8vhs RCSB], [https://www.ebi.ac.uk/pdbsum/8vhs PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8vhs ProSAT]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Metalloenzymes play essential roles in biology. However, unraveling how outer-sphere interactions can be predictably controlled to influence their functions remains a significant challenge. Inspired by Cu enzymes, we demonstrate how variations in the primary, secondary, and outer coordination-sphere interactions of de novo designed artificial copper proteins (ArCuPs) within trimeric (3SCC) and tetrameric (4SCC) self-assemblies-featuring a trigonal Cu(His)(3) and a square pyramidal Cu(His)(4)(OH(2)) coordination-influence their catalytic and electron transfer properties. While 3SCC electrocatalyzes C-H oxidation, 4SCC does not. Cu(I)-3SCC reacts more rapidly with H(2)O(2) than O(2), whereas 4SCC is less active. Electron transfer, reorganization energies, and extended H(2)O-mediated hydrogen bonding patterns provide insights into the observed reactivity differences. The inactivity of 4SCC is attributed to a significant solvent reorganization energy barrier mediated by a specific His---Glu hydrogen bond. When this hydrogen bond is disrupted, the solvent reorganization energy is reduced, and C-H peroxidation activity is restored.
-Authors: Chakraborty, S., Mitra, S., Prakash, D., Prasad, P.
+Controlling outer-sphere solvent reorganization energy to turn on or off the function of artificial metalloenzymes.,Prakash D, Mitra S, Sony S, Murphy M, Andi B, Ashley L, Prasad P, Chakraborty S Nat Commun. 2025 Mar 28;16(1):3048. doi: 10.1038/s41467-025-57904-5. PMID:40155633<ref>PMID:40155633</ref>
-Description: X-ray Structure of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
-[[Category: Chakraborty, S]]
+<div class="pdbe-citations 8vhs" style="background-color:#fffaf0;"></div>
-[[Category: Mitra, S]]
+== References ==
-[[Category: Prasad, P]]
+<references/>
-[[Category: Prakash, D]]
+__TOC__
+</StructureSection>
+[[Category: Large Structures]]
+[[Category: Synthetic construct]]
+[[Category: Chakraborty S]]
+[[Category: Mitra S]]
+[[Category: Prakash D]]
+[[Category: Prasad P]]