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- PDB-7o2g: Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with s... -

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Basic information

Entry
Database: PDB / ID: 7o2g
TitleUnspecific peroxygenase from Hypoxylon sp. EC38 in complex with styrene
ComponentsPeroxygenase
KeywordsOXIDOREDUCTASE / peroxygenase / heme
Function / homology
Function and homology information


peroxidase activity / metal ion binding
Similarity search - Function
Chloroperoxidase / Chloroperoxidase-like / Chloroperoxidase / Chloroperoxidase-like superfamily / Peroxidase, family 2 / Heme haloperoxidase family profile. / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / ethenylbenzene / Cloroperoxidase
Similarity search - Component
Biological speciesHypoxylon sp. EC38 (fungus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.1 Å
AuthorsRotilio, L. / Mattevi, A.
CitationJournal: Acs Catalysis / Year: 2021
Title: Structural and biochemical studies enlighten the unspecific peroxygenase from Hypoxylon sp. EC38 as an efficient oxidative biocatalyst.
Authors: Rotilio, L. / Swoboda, A. / Ebner, K. / Rinnofner, C. / Glieder, A. / Kroutil, W. / Mattevi, A.
History
DepositionMar 30, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 15, 2021Provider: repository / Type: Initial release
Revision 1.1Sep 29, 2021Group: Data collection / Database references / Category: citation / pdbx_database_proc
Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Nov 13, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature
Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Peroxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,7277
Polymers28,4621
Non-polymers1,2656
Water54030
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2060 Å2
ΔGint-26 kcal/mol
Surface area10310 Å2
MethodPISA
Unit cell
Length a, b, c (Å)71.900, 71.900, 154.555
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number92
Space group name H-MP41212

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Components

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Protein / Sugars , 2 types, 3 molecules A

#1: Protein Peroxygenase / Cloroperoxidase / Peroxygenase


Mass: 28461.662 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Hypoxylon sp. EC38 (fungus) / Gene: K449DRAFT_467810 / Production host: Komagataella pastoris (fungus) / References: UniProt: A0A1Y2TH07, unspecific peroxygenase
#3: 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.: 2 / Source method: obtained synthetically / 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 , 5 types, 34 molecules

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


Mass: 616.487 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#4: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#5: Chemical ChemComp-SYN / ethenylbenzene / styrene


Mass: 104.149 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H8 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 30 / 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: 3.51 Å3/Da / Density % sol: 64.95 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 20% PEG500 MME, 10% PEG20000, 0.1 M MES monohydrate pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.9772 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 27, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9772 Å / Relative weight: 1
ReflectionResolution: 2.1→154.55 Å / Num. obs: 23855 / % possible obs: 97.1 % / Redundancy: 12.7 % / CC1/2: 0.998 / Rmerge(I) obs: 0.221 / Rpim(I) all: 0.064 / Rrim(I) all: 0.23 / Net I/σ(I): 8 / Num. measured all: 302461
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.1-2.1613.55.7072652319680.3791.6065.9310.599.8
8.91-154.559.60.0439174090.9990.0140.04336.4100

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Processing

Software
NameVersionClassification
REFMAC5.8.0253refinement
Aimless0.7.4data scaling
PDB_EXTRACT3.27data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 2.1→65.19 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.962 / WRfactor Rfree: 0.1961 / WRfactor Rwork: 0.1752 / FOM work R set: 0.7007 / SU B: 7.112 / SU ML: 0.159 / SU R Cruickshank DPI: 0.1502 / SU Rfree: 0.1358 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.15 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2226 716 3 %RANDOM
Rwork0.2024 ---
obs0.203 23068 97.11 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 118.37 Å2 / Biso mean: 50.941 Å2 / Biso min: 34.51 Å2
Baniso -1Baniso -2Baniso -3
1-2.06 Å20 Å20 Å2
2--2.06 Å20 Å2
3----4.12 Å2
Refinement stepCycle: final / Resolution: 2.1→65.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1757 0 84 30 1871
Biso mean--59.56 48.34 -
Num. residues----227
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0131893
X-RAY DIFFRACTIONr_bond_other_d0.0010.0171662
X-RAY DIFFRACTIONr_angle_refined_deg1.7171.7062594
X-RAY DIFFRACTIONr_angle_other_deg1.3531.6153864
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3295226
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.71223.68495
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.91515275
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.245158
X-RAY DIFFRACTIONr_chiral_restr0.0730.2246
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.022153
X-RAY DIFFRACTIONr_gen_planes_other0.0050.02403
LS refinement shellResolution: 2.1→2.154 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.44 46 -
Rwork0.405 1720 -
all-1766 -
obs--99.61 %

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