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- PDB-2bgk: X-Ray structure of apo-Secoisolariciresinol Dehydrogenase -

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Basic information

Entry
Database: PDB / ID: 2bgk
TitleX-Ray structure of apo-Secoisolariciresinol Dehydrogenase
ComponentsRHIZOME SECOISOLARICIRESINOL DEHYDROGENASE
KeywordsOXIDOREDUCTASE / DEHYDROGENASE
Function / homology
Function and homology information


secoisolariciresinol dehydrogenase / : / lignan biosynthetic process / protein homotetramerization / nucleotide binding
Similarity search - Function
Xanthoxin dehydrogenase ABA2-like / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Secoisolariciresinol dehydrogenase
Similarity search - Component
Biological speciesPODOPHYLLUM PELTATUM (plant)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsYoun, B. / Moinuddin, S.G. / Davin, L.B. / Lewis, N.G. / Kang, C.
CitationJournal: J.Biol.Chem. / Year: 2005
Title: Crystal Structures of Apo-Form and Binary/Ternary Complexes of Podophyllum Secoisolariciresinol Dehydrogenase, an Enzyme Involved in Formation of Health-Protecting and Plant Defense Lignans
Authors: Youn, B. / Moinuddin, S.G. / Davin, L.B. / Lewis, N.G. / Kang, C.
History
DepositionDec 23, 2004Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 13, 2005Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Dec 13, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE
B: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE


Theoretical massNumber of molelcules
Total (without water)58,5702
Polymers58,5702
Non-polymers00
Water3,711206
1
A: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE
B: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE

A: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE
B: RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE


Theoretical massNumber of molelcules
Total (without water)117,1414
Polymers117,1414
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_655-x+1,y,-z+1/21
MethodPQS
Unit cell
Length a, b, c (Å)107.340, 133.560, 69.350
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
Components on special symmetry positions
IDModelComponents
11B-2023-

HOH

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Components

#1: Protein RHIZOME SECOISOLARICIRESINOL DEHYDROGENASE


Mass: 29285.188 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) PODOPHYLLUM PELTATUM (plant) / Plasmid: PTRCHIS2-TOPO TA VECTOR / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): TOP10 / References: UniProt: Q94KL8
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 206 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.12 Å3/Da / Density % sol: 42.03 %
Crystal growpH: 8.5 / Details: pH 8.50

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.0332
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 93528 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 2.7 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 12.1
Reflection shellResolution: 1.6→1.7 Å / Rmerge(I) obs: 0.24 / Mean I/σ(I) obs: 3.5 / % possible all: 99.7

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Processing

Software
NameVersionClassification
X-PLOR3.1refinement
HKL-2000data reduction
CrystalCleardata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1NFF

1nff


Resolution: 1.6→10 Å / Cross valid method: THROUGHOUT / σ(F): 2
RfactorNum. reflection% reflectionSelection details
Rfree0.226 -5 %RANDOM
Rwork0.197 ---
obs0.197 63119 99.7 %-
Refinement stepCycle: LAST / Resolution: 1.6→10 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3972 0 0 206 4178
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.01
X-RAY DIFFRACTIONx_bond_d_na
X-RAY DIFFRACTIONx_bond_d_prot
X-RAY DIFFRACTIONx_angle_d
X-RAY DIFFRACTIONx_angle_d_na
X-RAY DIFFRACTIONx_angle_d_prot
X-RAY DIFFRACTIONx_angle_deg2.7
X-RAY DIFFRACTIONx_angle_deg_na
X-RAY DIFFRACTIONx_angle_deg_prot
X-RAY DIFFRACTIONx_dihedral_angle_d24.2
X-RAY DIFFRACTIONx_dihedral_angle_d_na
X-RAY DIFFRACTIONx_dihedral_angle_d_prot
X-RAY DIFFRACTIONx_improper_angle_d
X-RAY DIFFRACTIONx_improper_angle_d_na
X-RAY DIFFRACTIONx_improper_angle_d_prot
X-RAY DIFFRACTIONx_mcbond_it
X-RAY DIFFRACTIONx_mcangle_it
X-RAY DIFFRACTIONx_scbond_it
X-RAY DIFFRACTIONx_scangle_it

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