4jqn

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==Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde==
==Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde==
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<StructureSection load='4jqn' size='340' side='right' caption='[[4jqn]], [[Resolution|resolution]] 1.36&Aring;' scene=''>
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<StructureSection load='4jqn' size='340' side='right'caption='[[4jqn]], [[Resolution|resolution]] 1.36&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4jqn]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Baker's_yeast Baker's yeast]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4JQN OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4JQN FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4jqn]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomyces_cerevisiae_RM11-1a Saccharomyces cerevisiae RM11-1a]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4JQN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4JQN FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HBA:P-HYDROXYBENZALDEHYDE'>HBA</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
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</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>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1kxn|1kxn]], [[1kxm|1kxm]], [[4jm5|4jm5]], [[4jm6|4jm6]], [[4jm8|4jm8]], [[4jm9|4jm9]], [[4jma|4jma]], [[4jmw|4jmw]], [[4jpl|4jpl]], [[4jpt|4jpt]], [[4jpu|4jpu]], [[4jqj|4jqj]], [[4jqk|4jqk]], [[4jqm|4jqm]]</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=HBA:P-HYDROXYBENZALDEHYDE'>HBA</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CCP1 CCP CPO YKR066C, SCRG_04081 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=285006 Baker's yeast])</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4jqn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jqn OCA], [https://pdbe.org/4jqn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4jqn RCSB], [https://www.ebi.ac.uk/pdbsum/4jqn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4jqn ProSAT]</span></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cytochrome-c_peroxidase Cytochrome-c peroxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.11.1.5 1.11.1.5] </span></td></tr>
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<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=4jqn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jqn OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4jqn RCSB], [http://www.ebi.ac.uk/pdbsum/4jqn PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/B3LRE1_YEAS1 B3LRE1_YEAS1]
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Predicting absolute protein-ligand binding affinities remains a frontier challenge in ligand discovery and design. This becomes more difficult when ionic interactions are involved because of the large opposing solvation and electrostatic attraction energies. In a blind test, we examined whether alchemical free-energy calculations could predict binding affinities of 14 charged and 5 neutral compounds previously untested as ligands for a cavity binding site in cytochrome c peroxidase. In this simplified site, polar and cationic ligands compete with solvent to interact with a buried aspartate. Predictions were tested by calorimetry, spectroscopy, and crystallography. Of the 15 compounds predicted to bind, 13 were experimentally confirmed, while 4 compounds were false negative predictions. Predictions had a root-mean-square error of 1.95kcal/mol to the experimental affinities, and predicted poses had an average RMSD of 1.7A to the crystallographic poses. This test serves as a benchmark for these thermodynamically rigorous calculations at predicting binding affinities for charged compounds and gives insights into the existing sources of error, which are primarily electrostatic interactions inside proteins. Our experiments also provide a useful set of ionic binding affinities in a simplified system for testing new affinity prediction methods.
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Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site.,Rocklin GJ, Boyce SE, Fischer M, Fish I, Mobley DL, Shoichet BK, Dill KA J Mol Biol. 2013 Jul 26. pii: S0022-2836(13)00477-4. doi:, 10.1016/j.jmb.2013.07.030. PMID:23896298<ref>PMID:23896298</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==See Also==
==See Also==
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*[[Cytochrome c peroxidase|Cytochrome c peroxidase]]
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*[[Cytochrome c peroxidase 3D structures|Cytochrome c peroxidase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Baker's yeast]]
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[[Category: Large Structures]]
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[[Category: Cytochrome-c peroxidase]]
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[[Category: Saccharomyces cerevisiae RM11-1a]]
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[[Category: Boyce, S E]]
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[[Category: Boyce SE]]
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[[Category: Fischer, M]]
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[[Category: Fischer M]]
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[[Category: Fish, I]]
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[[Category: Fish I]]
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[[Category: Free energy calculation]]
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[[Category: Ligand binding]]
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[[Category: Model system]]
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[[Category: Molecular dynamic]]
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[[Category: Oxidoreductase]]
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Current revision

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde

PDB ID 4jqn

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