4awy

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[[Image:4awy.jpg|left|200px]]
 
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{{STRUCTURE_4awy| PDB=4awy | SCENE= }}
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==Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157==
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<StructureSection load='4awy' size='340' side='right'caption='[[4awy]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4awy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AWY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AWY FirstGlance]. <br>
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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]] 1.6&#8491;</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=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=4awy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4awy OCA], [https://pdbe.org/4awy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4awy RCSB], [https://www.ebi.ac.uk/pdbsum/4awy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4awy ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/B5DCA0_PSEAI B5DCA0_PSEAI]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Metallo-beta-lactamase (MBL) genes confer resistance to virtually all beta-lactam antibiotics and are rapidly disseminated by mobile genetic elements in Gram-negative bacteria. MBLs belong to three different subgroups; B1, B2, and B3; with the mobile MBLs largely confined to subgroup B1. The B3 MBLs are a divergent subgroup of predominantly chromosomally encoded enzymes. AIM-1 (Adelaide IMipenmase) from Pseudomonas aeruginosa was the first B3 MBL to be identified on a readily mobile genetic element. Here we present the crystal structure of AIM-1, and use in silico docking and quantum and molecular mechanics (QM/MM) calculations, together with site-directed mutagenesis, to investigate its interaction with beta-lactams. AIM-1 adopts the characteristic alphabeta/betaalpha sandwich fold of MBLs, but differs from other B3 enzymes in the conformation of an active site loop (residues 156-162) which is involved both in disulfide bond formation and, we suggest, interaction with substrates. The structure, together with docking and QM/MM calculations, indicates that the AIM-1 substrate binding site is narrower and more restricted than those of other B3 MBLs, possibly explaining its higher catalytic efficiency. The location of Gln157 adjacent to the AIM-1 zinc center suggests a role in drug binding that is supported by our in silico studies, However, replacement of this residue by either Asn or Ala resulted in only modest reductions in AIM-1 activity against the majority of beta-lactam substrates, indicating that this function is non-essential. Our study reveals AIM-1 to be a subclass B3 MBL with novel structural and mechanistic features.
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===Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157===
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Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157.,Leiros HK, Borra PS, Brandsdal BO, Edvardsen KS, Spencer J, Walsh TR, Samuelsen O Antimicrob Agents Chemother. 2012 Jun 4. PMID:22664968<ref>PMID:22664968</ref>
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{{ABSTRACT_PUBMED_22664968}}
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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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<div class="pdbe-citations 4awy" style="background-color:#fffaf0;"></div>
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==About this Structure==
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==See Also==
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[[4awy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AWY OCA].
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*[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:022664968</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Pseudomonas aeruginosa]]
[[Category: Pseudomonas aeruginosa]]
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[[Category: Borra, P S.]]
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[[Category: Borra PS]]
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[[Category: Brandsdal, B O.]]
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[[Category: Brandsdal BO]]
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[[Category: Edvardsen, K S.W.]]
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[[Category: Edvardsen KSW]]
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[[Category: Leiros, H K.S.]]
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[[Category: Leiros H-KS]]
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[[Category: Samuelsen, O.]]
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[[Category: Samuelsen O]]
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[[Category: Spencer, J.]]
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[[Category: Spencer J]]
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[[Category: Walsh, T R.]]
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[[Category: Walsh TR]]
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[[Category: Acquired b3]]
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[[Category: Antibiotic resistance]]
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[[Category: Drug binding site]]
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[[Category: Hydrolase]]
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[[Category: Intramolecular disulphide bridge]]
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Current revision

Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157

PDB ID 4awy

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