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- PDB-5yuy: DNA polymerase IV - DNA ternary complex 9 -

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Basic information

Entry
Database: PDB / ID: 5yuy
TitleDNA polymerase IV - DNA ternary complex 9
Components
  • DNA polymerase IV
  • DTN
  • DTN1
KeywordsDNA BINDING PROTEIN/DNA / DNA POLYMERASE / DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex
Function / homology
Function and homology information


SOS response / DNA synthesis involved in DNA repair / error-free translesion synthesis / error-prone translesion synthesis / DNA-templated DNA replication / damaged DNA binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / DNA damage response / magnesium ion binding / cytoplasm
Similarity search - Function
DNA polymerase type-Y, HhH motif / IMS family HHH motif / DNA polymerase IV / DNA polymerase, Y-family, little finger domain / MutS, DNA mismatch repair protein, domain I - #60 / MutS, DNA mismatch repair protein, domain I / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain / DNA polymerase, Y-family, little finger domain superfamily ...DNA polymerase type-Y, HhH motif / IMS family HHH motif / DNA polymerase IV / DNA polymerase, Y-family, little finger domain / MutS, DNA mismatch repair protein, domain I - #60 / MutS, DNA mismatch repair protein, domain I / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain / DNA polymerase, Y-family, little finger domain superfamily / impB/mucB/samB family / UmuC domain profile. / Reverse transcriptase/Diguanylate cyclase domain / Dna Ligase; domain 1 / 5' to 3' exonuclease, C-terminal subdomain / DNA polymerase; domain 1 / Reverse transcriptase/Diguanylate cyclase domain / Alpha-Beta Plaits / DNA/RNA polymerase superfamily / 2-Layer Sandwich / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
DIPHOSPHATE / THYMIDINE-5'-TRIPHOSPHATE / DNA / DNA (> 10) / DNA polymerase IV
Similarity search - Component
Biological speciesEscherichia coli K-12 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.74 Å
AuthorsKottur, J. / Nair, D.T.
CitationJournal: Nucleic Acids Res. / Year: 2018
Title: Pyrophosphate hydrolysis is an intrinsic and critical step of the DNA synthesis reaction
Authors: Kottur, J. / Nair, D.T.
History
DepositionNov 23, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Oct 17, 2018Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
F: DNA polymerase IV
A: DNA polymerase IV
G: DTN1
H: DTN
B: DTN1
C: DTN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,16814
Polymers101,7586
Non-polymers1,4098
Water17,997999
1
F: DNA polymerase IV
G: DTN1
H: DTN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,5847
Polymers50,8793
Non-polymers7054
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5930 Å2
ΔGint-61 kcal/mol
Surface area20900 Å2
MethodPISA
2
A: DNA polymerase IV
B: DTN1
C: DTN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,5847
Polymers50,8793
Non-polymers7054
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6160 Å2
ΔGint-63 kcal/mol
Surface area21240 Å2
MethodPISA
Unit cell
Length a, b, c (Å)86.460, 57.050, 110.170
Angle α, β, γ (deg.)90.00, 95.03, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 2 molecules FA

#1: Protein DNA polymerase IV / / Pol IV / Translesion synthesis polymerase IV / TSL polymerase IV


Mass: 39589.895 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K-12 (bacteria) / Strain: K-12 / Production host: Escherichia coli (E. coli) / References: UniProt: Q47155, DNA-directed DNA polymerase

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DNA chain , 2 types, 4 molecules GBHC

#2: DNA chain DTN1


Mass: 5492.554 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Escherichia coli K-12 (bacteria)
#3: DNA chain DTN


Mass: 5796.747 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Escherichia coli K-12 (bacteria)

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Non-polymers , 4 types, 1007 molecules

#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-DPO / DIPHOSPHATE / Pyrophosphate


Mass: 173.943 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O7P2
#6: Chemical ChemComp-TTP / THYMIDINE-5'-TRIPHOSPHATE / Thymidine triphosphate


Mass: 482.168 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H17N2O14P3
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 999 / Source method: isolated from a natural source / Formula: H2O

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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: 2.66 Å3/Da / Density % sol: 53.76 %
Description: THE ENTRY CONTAINS FRIEDEL PAIRS IN I/F_PLUS/MINUS COLUMNS.
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.2
Details: 15% MPD , pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.95372 Å
DetectorType: MAR CCD 130 mm / Detector: CCD / Date: Sep 18, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95372 Å / Relative weight: 1
ReflectionResolution: 1.74→54.87 Å / Num. obs: 110068 / % possible obs: 99.9 % / Redundancy: 3.8 % / CC1/2: 0.996 / Rmerge(I) obs: 0.06 / Net I/σ(I): 12.1
Reflection shellResolution: 1.74→1.83 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.587 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 15993 / CC1/2: 0.751 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IR1
Resolution: 1.74→44.542 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 24.48 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2153 10768 5.02 %
Rwork0.1881 --
obs0.1895 110068 99.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.74→44.542 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5382 1440 80 999 7901
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0087223
X-RAY DIFFRACTIONf_angle_d1.0410080
X-RAY DIFFRACTIONf_dihedral_angle_d22.1254201
X-RAY DIFFRACTIONf_chiral_restr0.0541115
X-RAY DIFFRACTIONf_plane_restr0.0061038
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.74-1.75980.37593500.35556729X-RAY DIFFRACTION99
1.7598-1.78050.35133930.30166863X-RAY DIFFRACTION100
1.7805-1.80220.34063960.30386693X-RAY DIFFRACTION100
1.8022-1.8250.30873450.28016801X-RAY DIFFRACTION100
1.825-1.8490.33343390.27816901X-RAY DIFFRACTION100
1.849-1.87440.33183370.27256764X-RAY DIFFRACTION100
1.8744-1.90110.31063550.26636816X-RAY DIFFRACTION100
1.9011-1.92950.30363580.25496794X-RAY DIFFRACTION100
1.9295-1.95970.25963760.23816876X-RAY DIFFRACTION100
1.9597-1.99180.27053860.23726729X-RAY DIFFRACTION100
1.9918-2.02610.27963540.23086839X-RAY DIFFRACTION100
2.0261-2.0630.23253420.22586819X-RAY DIFFRACTION100
2.063-2.10270.26233320.21676886X-RAY DIFFRACTION100
2.1027-2.14560.25483240.21616817X-RAY DIFFRACTION100
2.1456-2.19220.24053280.19456834X-RAY DIFFRACTION100
2.1922-2.24320.23313410.19836810X-RAY DIFFRACTION100
2.2432-2.29930.26014220.19986812X-RAY DIFFRACTION100
2.2993-2.36150.24193550.1946739X-RAY DIFFRACTION100
2.3615-2.4310.22713450.19496853X-RAY DIFFRACTION100
2.431-2.50940.21893370.19816814X-RAY DIFFRACTION100
2.5094-2.59910.25064140.26846X-RAY DIFFRACTION100
2.5991-2.70320.23353780.20286758X-RAY DIFFRACTION100
2.7032-2.82620.22624020.19086718X-RAY DIFFRACTION100
2.8262-2.97510.1973290.18516910X-RAY DIFFRACTION100
2.9751-3.16150.2243550.17116810X-RAY DIFFRACTION100
3.1615-3.40550.17983040.15846829X-RAY DIFFRACTION100
3.4055-3.74810.1673650.15756832X-RAY DIFFRACTION100
3.7481-4.290.18883540.14826822X-RAY DIFFRACTION100
4.29-5.40350.17673860.15576776X-RAY DIFFRACTION100
5.4035-44.5570.16163660.17766457X-RAY DIFFRACTION95
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.4348-0.07720.5161.66120.11162.0863-0.0605-0.1692-0.06130.19950.00850.54380.0416-0.16180.04770.14360.01310.05710.17840.01460.376771.729612.6261179.7331
20.76440.11820.50151.4853-0.1410.5748-0.0742-0.13030.58430.2636-0.213-0.0234-0.29070.16980.18990.2411-0.0302-0.12420.21490.0110.471889.033929.8109179.0614
31.57710.54270.30541.31870.05330.8696-0.23540.1650.1087-0.50610.05670.2357-0.10270.06120.13820.2484-0.0439-0.11040.19790.04930.41775.019611.9953154.0894
41.6448-0.590.09991.09160.67191.2772-0.14340.33410.15220.24830.05-0.24860.3590.63030.08920.00530.07340.08080.46170.20750.2583107.09917.8169173.8678
51.5-0.21590.30261.3862-0.0491.3047-0.00530.1172-0.0167-0.28820.01920.21580.134-0.1553-0.00950.398-0.0469-0.05650.2727-0.00020.1995104.964318.2908106.3067
60.892-0.2966-0.33131.3716-0.0241.3280.0933-0.08970.20420.0018-0.05990.1432-0.5104-0.3836-0.04110.44640.0640.01380.25430.00210.2287102.466135.2576124.05
71.13840.0718-0.03491.62320.46561.11380.02080.00910.0680.10460.0003-0.34210.12140.1755-0.0410.40230.00430.00630.280.00570.2038129.648117.7078114.4019
81.2838-0.02410.0521.7446-0.27582.406-0.0617-0.0395-0.1086-0.1887-0.02970.12550.2876-0.38070.10.3184-0.10060.03390.3415-0.01550.1883104.358811.7257142.068
91.2497-0.45120.24961.58881.09320.9861-0.07640.3057-0.1673-0.0809-0.0906-0.01680.1310.25090.13120.21230.03310.09490.31140.04310.290794.492.6988161.9173
101.0269-0.98460.79641.0833-0.71230.4720.09490.0923-0.07060.0132-0.11670.01040.00160.19320.00880.39710.02420.02750.29810.01070.1665118.52957.7544132.7929
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'F' and (resid 0 through 10 or resid 76 through 164 )
2X-RAY DIFFRACTION2chain 'F' and (resid 11 through 75 )
3X-RAY DIFFRACTION3chain 'F' and (resid 165 through 229 )
4X-RAY DIFFRACTION4chain 'F' and (resid 241 through 341 )
5X-RAY DIFFRACTION5chain 'A' and (resid 0 through 10 or resid 76 through 164 )
6X-RAY DIFFRACTION6chain 'A' and (resid 11 through 75 )
7X-RAY DIFFRACTION7chain 'A' and (resid 165 through 229 )
8X-RAY DIFFRACTION8chain 'A' and (resid 241 through 341 )
9X-RAY DIFFRACTION9chain 'H' and (resid 858 through 874 ) or chain 'G' and (resid 837 through 854) or chain 'F' and (resid 901 through 903)
10X-RAY DIFFRACTION10chain 'B' and (resid 837 through 854 ) or chain 'C' and (resid 857 through 874) or chain 'A' and (resid 901 through 903)

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