6xa2

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== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[6xa2]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptomyces_sp._307-9 Streptomyces sp. 307-9]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6XA2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6XA2 FirstGlance]. <br>
<table><tr><td colspan='2'>[[6xa2]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptomyces_sp._307-9 Streptomyces sp. 307-9]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6XA2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6XA2 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=V0A:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione'>V0A</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]] 2.64&#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=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=V0A:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione'>V0A</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=6xa2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6xa2 OCA], [https://pdbe.org/6xa2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6xa2 RCSB], [https://www.ebi.ac.uk/pdbsum/6xa2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6xa2 ProSAT]</span></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=6xa2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6xa2 OCA], [https://pdbe.org/6xa2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6xa2 RCSB], [https://www.ebi.ac.uk/pdbsum/6xa2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6xa2 ProSAT]</span></td></tr>
</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/D3Y1J3_9ACTN D3Y1J3_9ACTN]
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Biocatalysis offers an expanding and powerful strategy to construct and diversify complex molecules by C horizontal line H bond functionalization. Due to their high selectivity, enzymes have become an essential tool for C horizontal line H bond functionalization and offer complementary reactivity to small-molecule catalysts. Hemoproteins, particularly cytochromes P450, have proven effective for selective oxidation of unactivated C horizontal line H bonds. Previously, we reported the in vitro characterization of an oxidative tailoring cascade in which TamI, a multifunctional P450 functions co-dependently with the TamL flavoprotein to catalyze regio- and stereoselective hydroxylations and epoxidation to yield tirandamycin A and tirandamycin B. TamI follows a defined order including 1) C10 hydroxylation, 2) C11/C12 epoxidation, and 3) C18 hydroxylation. Here we present a structural, biochemical, and computational investigation of TamI to understand the molecular basis of its substrate binding, diverse reactivity, and specific reaction sequence. The crystal structure of TamI in complex with tirandamycin C together with molecular dynamics simulations and targeted mutagenesis suggest that hydrophobic interactions with the polyene chain of its natural substrate are critical for molecular recognition. QM calculations and molecular dynamics simulations of TamI with variant substrates provided detailed information on the molecular basis of sequential reactivity, and pattern of regio- and stereo-selectivity in catalyzing the three-step oxidative cascade.
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Molecular Basis of Iterative C horizontal line H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.,Newmister SA, Srivastava KR, Espinoza RV, Haatveit KC, Khatri Y, Martini RM, Garcia-Borras M, Podust LM, Houk KN, Sherman DH ACS Catal. 2020 Nov 20;10(22):13445-13454. doi: 10.1021/acscatal.0c03248. Epub, 2020 Nov 4. PMID:33569241<ref>PMID:33569241</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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<div class="pdbe-citations 6xa2" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Streptomyces sp. 307-9]]
[[Category: Streptomyces sp. 307-9]]
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[[Category: Espinoza, R V]]
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[[Category: Espinoza RV]]
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[[Category: Garcia-Borras, M]]
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[[Category: Garcia-Borras M]]
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[[Category: Haatveit, K C]]
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[[Category: Haatveit KC]]
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[[Category: Houk, K N]]
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[[Category: Houk KN]]
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[[Category: Khatri, Y]]
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[[Category: Khatri Y]]
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[[Category: Martini, R M]]
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[[Category: Martini RM]]
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[[Category: Newmister, S A]]
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[[Category: Newmister SA]]
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[[Category: Podust, L M]]
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[[Category: Podust LM]]
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[[Category: Sherman, D H]]
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[[Category: Sherman DH]]
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[[Category: Srivastava, K R]]
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[[Category: Srivastava KR]]
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[[Category: Monooxygenase]]
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[[Category: Oxidoreductase]]
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[[Category: P450]]
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Current revision

Structure of the tirandamycin C-bound P450 monooxygenase TamI

PDB ID 6xa2

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Proteopedia Page Contributors and Editors (what is this?)

OCA

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