6s1x: Difference between revisions

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

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-'''Unreleased structure'''
-The entry 6s1x is ON HOLD
+==X-ray structure of human glutamate carboxypeptidase II (GCPII)-E424M inactive mutant, in complex with a inhibitor KB1160==
+<StructureSection load='6s1x' size='340' side='right'caption='[[6s1x]], [[Resolution|resolution]] 1.76&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6S1X OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6S1X 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]] 1.76&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=KRZ:(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic+acid'>KRZ</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=6s1x FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6s1x OCA], [https://pdbe.org/6s1x PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6s1x RCSB], [https://www.ebi.ac.uk/pdbsum/6s1x PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6s1x ProSAT]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Prostate-specific membrane antigen (PSMA) is an excellent biomarker for the early diagnosis of prostate cancer progression and metastasis. The most promising PSMA-targeted agents in the clinical phase are based on the Lys-urea-Glu motif, in which Lys and Glu are alpha-(l)-amino acids. In this study, we aimed to determine the effect of beta- and gamma-amino acids in the S1 pocket on the binding affinity for PSMA. We synthesized and evaluated the beta- and gamma-amino acid analogues with (S)- or (R)-configuration with keeping alpha-(l)-Glu as the S1'-binding pharmacophore. The structure-activity relationship studies identified that compound 13c, a beta-amino acid analogue with (R)-configuration, exhibited the most potent PSMA inhibitory activity with an IC50 value of 3.97 nM. The X-ray crystal structure of PSMA in complex with 13c provided a mechanistic basis for the stereochemical preference of PSMA, which can guide the development of future PSMA inhibitors.
-Authors: Barinka, C., Kutil, Z.
+Novel beta- and gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen.,Kim K, Kwon H, Barinka C, Motlova L, Nam S, Choi D, Ha H, Nam H, Son SH, Minn I, Pomper MG, Yang X, Kutil Z, Byun Y J Med Chem. 2020 Mar 26;63(6):3261-3273. doi: 10.1021/acs.jmedchem.9b02022. Epub , 2020 Mar 9. PMID:32097010<ref>PMID:32097010</ref>
-Description: X-ray structure of human glutamate carboxypeptidase II (GCPII)-E424M inactive mutant, in complex with a inhibitor KB1160
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
-[[Category: Kutil, Z]]
+<div class="pdbe-citations 6s1x" style="background-color:#fffaf0;"></div>
-[[Category: Barinka, C]]
+==See Also==
+*[[Carboxypeptidase 3D structures|Carboxypeptidase 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Large Structures]]
+[[Category: Barinka C]]
+[[Category: Kutil Z]]