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- PDB-8dw0: Glycosylase MutY variant N146S in complex with DNA containing d(8... -

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Basic information

Entry
Database: PDB / ID: 8dw0
TitleGlycosylase MutY variant N146S in complex with DNA containing d(8-oxo-G) paired with an enzyme-generated abasic site (AP) product and crystallized with sodium acetate
Components
  • Adenine DNA glycosylase
  • DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3')
  • DNA (5'-D(*TP*GP*TP*CP*CP*AP*(AAB)P*GP*TP*CP*T)-3')
KeywordsHYDROLASE/DNA / Protein-DNA complex / DNA repair / Base Excision Repair / HYDROLASE / HYDROLASE-DNA complex
Function / homology
Function and homology information


adenine/guanine mispair binding / adenine glycosylase / DNA N-glycosylase activity / 8-oxo-7,8-dihydroguanine DNA N-glycosylase activity / purine-specific mismatch base pair DNA N-glycosylase activity / oxidized purine DNA binding / mismatch repair / base-excision repair / 4 iron, 4 sulfur cluster binding / DNA binding / metal ion binding
Similarity search - Function
A/G-specific adenine glycosylase MutY / Iron-sulfur binding domain of endonuclease III / Adenine/Thymine-DNA glycosylase / MutY, C-terminal / NUDIX domain / Helix-hairpin-helix motif / Endonuclease III-like, iron-sulphur cluster loop motif / FES / Helix-hairpin-helix motif / HhH-GPD superfamily base excision DNA repair protein ...A/G-specific adenine glycosylase MutY / Iron-sulfur binding domain of endonuclease III / Adenine/Thymine-DNA glycosylase / MutY, C-terminal / NUDIX domain / Helix-hairpin-helix motif / Endonuclease III-like, iron-sulphur cluster loop motif / FES / Helix-hairpin-helix motif / HhH-GPD superfamily base excision DNA repair protein / Helix-hairpin-helix, base-excision DNA repair, C-terminal / HhH-GPD domain / endonuclease III / DNA glycosylase / NUDIX hydrolase-like domain superfamily
Similarity search - Domain/homology
IRON/SULFUR CLUSTER / DNA / DNA (> 10) / Adenine DNA glycosylase
Similarity search - Component
Biological speciesGeobacillus stearothermophilus (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.68 Å
AuthorsDemir, M. / Russelburg, L.P. / Horvath, M.P. / David, S.S.
Funding support United States, 4items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)1905304 United States
National Science Foundation (NSF, United States)1905249 United States
National Science Foundation (NSF, United States)1610721 United States
National Science Foundation (NSF, United States)1608934 United States
CitationJournal: Nucleic Acids Res. / Year: 2023
Title: Structural snapshots of base excision by the cancer-associated variant MutY N146S reveal a retaining mechanism.
Authors: Demir, M. / Russelburg, L.P. / Lin, W.J. / Trasvina-Arenas, C.H. / Huang, B. / Yuen, P.K. / Horvath, M.P. / David, S.S.
History
DepositionJul 30, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 30, 2022Provider: repository / Type: Initial release
Revision 1.1May 3, 2023Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Adenine DNA glycosylase
B: DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3')
C: DNA (5'-D(*TP*GP*TP*CP*CP*AP*(AAB)P*GP*TP*CP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,8146
Polymers48,3773
Non-polymers4373
Water3,261181
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: native gel electrophoresis
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5620 Å2
ΔGint-50 kcal/mol
Surface area17560 Å2
MethodPISA
Unit cell
Length a, b, c (Å)37.940, 86.560, 142.770
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 1 types, 1 molecules A

#1: Protein Adenine DNA glycosylase / oxoG:A-specific adenine glycosylase


Mass: 41746.574 Da / Num. of mol.: 1 / Mutation: N146S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Geobacillus stearothermophilus (bacteria)
Gene: mutY / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P83847

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DNA chain , 2 types, 2 molecules BC

#2: DNA chain DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3')


Mass: 3423.249 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain DNA (5'-D(*TP*GP*TP*CP*CP*AP*(AAB)P*GP*TP*CP*T)-3')


Mass: 3207.072 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 184 molecules

#4: Chemical ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe4S4 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 181 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.42 Å3/Da / Density % sol: 49.2 %
Crystal growTemperature: 293.13 K / Method: vapor diffusion, hanging drop / Details: PEG 4000, sodium acetate, Tris.HCl

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.11589 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Dec 8, 2020
RadiationMonochromator: Water-cooled flat double Si(111) Khozu monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.11589 Å / Relative weight: 1
ReflectionResolution: 1.68→74.02 Å / Num. obs: 101188 / % possible obs: 97.7 % / Redundancy: 3.8 % / Biso Wilson estimate: 31.28 Å2 / CC1/2: 0.997 / Net I/σ(I): 0.0601
Reflection shellResolution: 1.68→1.72 Å / Num. unique obs: 7614 / CC1/2: 0.0116

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XSCALEdata scaling
Cootmodel building
PHENIX1.20.1_4487phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 8DVP

8dvp


Resolution: 1.68→74.02 Å / SU ML: 0.3054 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.1941
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2266 2554 2.53 %
Rwork0.1999 98345 -
obs0.2006 100899 97.44 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 46.75 Å2
Refinement stepCycle: LAST / Resolution: 1.68→74.02 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2724 423 13 181 3341
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01563366
X-RAY DIFFRACTIONf_angle_d1.32444710
X-RAY DIFFRACTIONf_chiral_restr0.081529
X-RAY DIFFRACTIONf_plane_restr0.0129528
X-RAY DIFFRACTIONf_dihedral_angle_d18.16351265
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.68-1.710.44061500.42235407X-RAY DIFFRACTION96.28
1.71-1.750.38271370.39065411X-RAY DIFFRACTION96.64
1.75-1.790.33331350.36385311X-RAY DIFFRACTION94.71
1.79-1.830.33721370.32825241X-RAY DIFFRACTION93.84
1.83-1.870.30411390.31585561X-RAY DIFFRACTION99.44
1.87-1.920.33191480.30245634X-RAY DIFFRACTION99.54
1.92-1.980.33981420.28845584X-RAY DIFFRACTION99.67
1.98-2.040.25471420.28225530X-RAY DIFFRACTION99.4
2.04-2.120.31141440.28325454X-RAY DIFFRACTION96.19
2.12-2.20.27991480.25325344X-RAY DIFFRACTION95.96
2.2-2.30.23941500.21445581X-RAY DIFFRACTION99.7
2.3-2.420.23821550.21175607X-RAY DIFFRACTION99.86
2.42-2.570.26831380.215576X-RAY DIFFRACTION99.65
2.57-2.770.2441550.21725409X-RAY DIFFRACTION96.48
2.77-3.050.21181370.20465517X-RAY DIFFRACTION98.5
3.05-3.490.18491390.17465462X-RAY DIFFRACTION96.95
3.49-4.40.19851210.14595286X-RAY DIFFRACTION94.56
4.4-74.020.16961370.14915430X-RAY DIFFRACTION96.52
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.28256510243-0.275882271104-0.363818348691.03991769984-0.06780221281170.6554890443790.1175937869640.6809630079420.00336344970413-0.0835007542597-0.1287273130040.00772462692658-0.0452814319995-0.0574334871899-0.1412894386770.1885130439360.04025633843740.004859997200410.261426093551-0.001916621033170.14817233139812.70273542822.047490546722.8300445797
20.615417295983-0.003660650541580.205351366510.2810183632910.02514227377180.4176487994210.127486558274-0.3801204638240.2641789061260.08663486413790.064308234018-0.240859336203-0.1121699717720.3481407767720.01139900082550.381036717123-0.0186158117034-0.02738865128810.474904184761-0.1156631178680.2471648424621.29044686148.0421675457638.030485513
30.460802175878-0.4597474769120.1469705184440.572318315610.04820839540690.268834851968-0.0148525113066-0.150502307273-0.292103448604-0.199203870775-0.0533605606278-0.07228536373150.2964096937370.2192338912-0.001087099533730.3190266481980.000636431790364-0.000310134301110.2237846026830.03004047001810.29175561423219.6500681824-3.7904127228815.9880440976
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain A and ((resid 7:228) or resid 401)AA7 - 2281 - 221
22chain A and resid 229:360AA229 - 360223 - 353
33(((chain B) and (resid 1:11)) or ((chain C) and (resid 12:22)))B - CC - D1 - 22

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