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LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00003099naa a2200421 4500
001oai:DiVA.org:su-210356
003SwePub
008221012s2022 | |||||||||||000 ||eng|
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-2103562 URI
0247 a https://doi.org/10.1021/acs.jpcb.2c042152 DOI
040 a (SwePub)su
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Ngo, Son Tung4 aut
2451 0a Distal Hydrophobic Loop Modulates the Copper Active Site and Reaction of AA13 Polysaccharide Monooxygenases
264 c 2022-09-22
264 1b American Chemical Society (ACS),c 2022
338 a print2 rdacarrier
520 a Polysaccharide monooxygenases (PMOs) use a type-2 copper center to activate O2 for the selective hydroxylation of one of the two C-H bonds of glycosidic linkages. Our electron paramagnetic resonance (EPR) analysis and molecular dynamics (MD) simulations suggest the unprecedented dynamic roles of the loop containing the residue G89 (G89 loop) on the active site structure and reaction cycle of starch-active PMOs (AA13 PMOs). In the Cu(II) state, the G89 loop could switch between an open and closed conformation, which is associated with the binding and dissociation of an aqueous ligand in the distal site, respectively. The conformation of the G89 loop influences the positioning of the copper center on the preferred substrate of AA13 PMOs. The dissociation of the distal ligand results in the bending of the T-shaped core of the Cu(II) active site, which could help facilitate its reduction to the active Cu(I) state. In the Cu(I) state, the G89 loop is in the closed conformation with a confined copper center, which could allow for efficient O2 binding. In addition, the G89 loop remains in the closed conformation in the Cu(II)-superoxo intermediate, which could prevent off-pathway superoxide release via exchange with the distal aqueous ligand. Finally, at the end of the reaction cycle, aqueous ligand binding to the distal site could switch the G89 loop to the open conformation and facilitate product release.
650 7a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
7001 a Phan, Han N.4 aut
7001 a Luu, Cuong X.4 aut
7001 a Le, Chinh N.4 aut
7001 a Ho, Giap T.4 aut
7001 a Ngo, Nhung T. C.4 aut
7001 a Le, Loan Q.4 aut
7001 a Mai, Binh Khanhu Stockholms universitet,Institutionen för organisk kemi4 aut0 (Swepub:su)bkhan
7001 a Phung, Huong T. T.4 aut
7001 a Nguyen, Hoang-Dung4 aut
7001 a Vu, Khanh B.4 aut
7001 a Vu, Van V.4 aut
7102 a Stockholms universitetb Institutionen för organisk kemi4 org
7730 t Journal of Physical Chemistry Bd : American Chemical Society (ACS)g 126:39, s. 7567-7578q 126:39<7567-7578x 1520-6106x 1520-5207
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-210356
8564 8u https://doi.org/10.1021/acs.jpcb.2c04215

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