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- PDB-8rnn: Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in ... -

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Basic information

Entry
Database: PDB / ID: 8rnn
TitleUnspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with prednisone
ComponentsUnspecific peroxygenase
KeywordsOXIDOREDUCTASE / Peroxygenase / peroxidase / complex / prednisone
Function / homologyPROTOPORPHYRIN IX CONTAINING FE / 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE / DI(HYDROXYETHYL)ETHER
Function and homology information
Biological speciesMarasmius wettsteinii (fungus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.58 Å
AuthorsFernandez-Garcia, A. / Sanz-Aparicio, J.
Funding support Spain, 1items
OrganizationGrant numberCountry
Spanish Ministry of Science, Innovation, and UniversitiesSynergy CAM Project Y2018/BIO-4738-EVOQUIMERA-CM Spain
CitationJournal: Acs Chem.Biol. / Year: 2024
Title: Structural Insights and Reaction Profile of a New Unspecific Peroxygenase from Marasmius wettsteinii Produced in a Tandem-Yeast Expression System.
Authors: Sanchez-Moreno, I. / Fernandez-Garcia, A. / Mateljak, I. / Gomez de Santos, P. / Hofrichter, M. / Kellner, H. / Sanz-Aparicio, J. / Alcalde, M.
History
DepositionJan 10, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 16, 2024Provider: repository / Type: Initial release
Revision 1.1Oct 30, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Unspecific peroxygenase
B: Unspecific peroxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,41928
Polymers51,7982
Non-polymers4,62126
Water10,341574
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: PISA-dimeric
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10100 Å2
ΔGint-129 kcal/mol
Surface area20240 Å2
MethodPISA
Unit cell
Length a, b, c (Å)76.126, 76.126, 186.725
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number96
Space group name H-MP43212

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Components

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Protein / Sugars , 2 types, 8 molecules AB

#1: Protein Unspecific peroxygenase


Mass: 25899.092 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Marasmius wettsteinii (fungus) / Production host: Komagataella phaffii CBS 7435 (fungus) / References: unspecific peroxygenase
#2: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 8 types, 594 molecules

#3: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-PDN / 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE / PREDNISONE / 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRIONE / 1-CORTISONE / DEHYDROCORTISONE


Mass: 358.428 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C21H26O5 / Feature type: SUBJECT OF INVESTIGATION / Comment: medication*YM
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 574 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.44 Å3/Da / Density % sol: 49.54 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop
Details: 14% PEG 4000, 200mM ammonium sulfate. Soaking: 10mM prednisone, 5h30, cryoprotected with 15% glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.9793 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 22, 2021 / Details: KB MIRRORS
RadiationMonochromator: M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 1.58→46.68 Å / Num. obs: 74091 / % possible obs: 98 % / Redundancy: 6.4 % / CC1/2: 0.999 / Rmerge(I) obs: 0.045 / Rpim(I) all: 0.018 / Rrim(I) all: 0.049 / Χ2: 0.84 / Net I/σ(I): 19.4
Reflection shellResolution: 1.58→1.61 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.457 / Mean I/σ(I) obs: 3.1 / Num. unique obs: 3697 / CC1/2: 0.969 / Rpim(I) all: 0.187 / Rrim(I) all: 0.495 / Χ2: 0.53 / % possible all: 99.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0403refinement
XDSdata reduction
XDSdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.58→46.68 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.944 / SU B: 1.552 / SU ML: 0.055 / Cross valid method: THROUGHOUT / ESU R: 0.087 / ESU R Free: 0.09 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21842 3655 4.9 %RANDOM
Rwork0.18186 ---
obs0.1836 70262 97.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 22.005 Å2
Baniso -1Baniso -2Baniso -3
1-0.65 Å20 Å20 Å2
2--0.65 Å20 Å2
3----1.3 Å2
Refinement stepCycle: 1 / Resolution: 1.58→46.68 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3910 0 31 574 4515
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.0124097
X-RAY DIFFRACTIONr_bond_other_d0.0010.0163786
X-RAY DIFFRACTIONr_angle_refined_deg1.3761.6965638
X-RAY DIFFRACTIONr_angle_other_deg0.5031.5918748
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3315500
X-RAY DIFFRACTIONr_dihedral_angle_2_deg9.694533
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.54710607
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0670.2641
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.024790
X-RAY DIFFRACTIONr_gen_planes_other0.010.02892
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.3582.2831940
X-RAY DIFFRACTIONr_mcbond_other1.3472.2821940
X-RAY DIFFRACTIONr_mcangle_it2.0524.1072427
X-RAY DIFFRACTIONr_mcangle_other2.0534.1092428
X-RAY DIFFRACTIONr_scbond_it2.0522.5772157
X-RAY DIFFRACTIONr_scbond_other2.0522.5782158
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.1334.6493201
X-RAY DIFFRACTIONr_long_range_B_refined4.36325.014800
X-RAY DIFFRACTIONr_long_range_B_other4.34924.394750
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.58→1.621 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.298 251 -
Rwork0.318 5271 -
obs--99.44 %

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