View source for 9rq0


==Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry C06==
<StructureSection load='9rq0' size='340' side='right'caption='[[9rq0]], [[Resolution|resolution]] 1.22&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[9rq0]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Klebsiella_pneumoniae Klebsiella pneumoniae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9RQ0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9RQ0 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]] 1.22&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1I4V:~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide'>A1I4V</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</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=9rq0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9rq0 OCA], [https://pdbe.org/9rq0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9rq0 RCSB], [https://www.ebi.ac.uk/pdbsum/9rq0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9rq0 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/A0A086IRG1_KLEPN A0A086IRG1_KLEPN] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Structural insights into protein-ligand interactions are essential for advancing drug development, with macromolecular X-ray crystallography being a cornerstone technique. Commonly X-ray data collection is conducted at cryogenic temperatures to mitigate radiation damage effects. However, this can introduce artifacts not only in the protein conformation but also in protein-ligand interactions. Recent studies highlight the advantages of room-temperature (RT) crystallography in capturing relevant states much closer to physiological temperatures. We have advanced fixed-target serial crystallography to enable high-throughput fragment screening at RT. Here we systematically compare RT fragment screening of the Fosfomycin-resistance protein A from Klebsiella pneumoniae (FosAKP), an enzyme involved in antibiotic resistance, with conventional single crystal data collection at cryogenic temperature (cryo). With RT serial crystallography we achieve resolutions comparable to cryogenic methods and identify a previously unobserved conformational state of the active site, offering additional starting points for drug design. For ligands identified in both screens, temperature does not have an influence on the binding mode of the ligand. But overall, we observe more binders at cryo, both at physiologically relevant and non-relevant sites. With the potential for further automation, RT screening with serial crystallography can advance drug development pipelines by making undiscovered conformations of proteins accessible.

Room-temperature X-ray fragment screening with serial crystallography.,Gunther S, Fischer P, Galchenkova M, Falke S, Reinke PYA, Thekku Veedu S, Rodrigues AC, Senst J, Elinjikkal D, Gumprecht L, Meyer J, Chapman HN, Barthelmess M, Meents A Nat Commun. 2025 Oct 13;16(1):9089. doi: 10.1038/s41467-025-64918-6. PMID:41083451<ref>PMID:41083451</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 9rq0" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Klebsiella pneumoniae]]
[[Category: Large Structures]]
[[Category: Falke S]]
[[Category: Fischer P]]
[[Category: Galchenkova M]]
[[Category: Guenther S]]
[[Category: Meents A]]
[[Category: Reinke PYA]]
[[Category: Rodrigues AC]]
[[Category: Senst J]]
[[Category: Thekku Veedu S]]