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- PDB-1djc: STRUCTURE OF BETA-LACTAMASE PRECURSOR, S70A MUTANT, AT 120K -

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Basic information

Entry
Database: PDB / ID: 1djc
TitleSTRUCTURE OF BETA-LACTAMASE PRECURSOR, S70A MUTANT, AT 120K
ComponentsBETA-LACTAMASE
KeywordsHYDROLASE / ANTIBIOTIC RESISTANCE / PLASMID / TRANSPOSABLE ELEMENT
Function / homology
Function and homology information


beta-lactam antibiotic catabolic process / beta-lactamase activity / beta-lactamase / response to antibiotic
Similarity search - Function
Membrane lipoprotein, lipid attachment site / Prokaryotic membrane lipoprotein lipid attachment site / Beta-lactamase, class-A active site / Beta-lactamase class-A active site. / Beta-lactamase class A, catalytic domain / Beta-lactamase enzyme family / Beta-lactamase, class-A / Beta-lactamase / DD-peptidase/beta-lactamase superfamily / Beta-lactamase/transpeptidase-like ...Membrane lipoprotein, lipid attachment site / Prokaryotic membrane lipoprotein lipid attachment site / Beta-lactamase, class-A active site / Beta-lactamase class-A active site. / Beta-lactamase class A, catalytic domain / Beta-lactamase enzyme family / Beta-lactamase, class-A / Beta-lactamase / DD-peptidase/beta-lactamase superfamily / Beta-lactamase/transpeptidase-like / Prokaryotic membrane lipoprotein lipid attachment site profile. / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesStaphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / Resolution: 2 Å
AuthorsChen, C.C.H. / Herzberg, O.
Citation
Journal: Biochemistry / Year: 1996
Title: Structure and kinetics of the beta-lactamase mutants S70A and K73H from Staphylococcus aureus PC1.
Authors: Chen, C.C. / Smith, T.J. / Kapadia, G. / Wasch, S. / Zawadzke, L.E. / Coulson, A. / Herzberg, O.
#1: Journal: Protein Eng. / Year: 1995
Title: An Engineered Staphylococcus Aureus Pc1 Beta-Lactamase that Hydrolyses Third-Generation Cephalosporins
Authors: Zawadzke, L.E. / Smith, T.J. / Herzberg, O.
#2: Journal: J.Mol.Biol. / Year: 1992
Title: Inhibition of Beta-Lactamase by Clavulanate. Trapped Intermediates in Cryocrystallographic Studies
Authors: Chen, C.C. / Herzberg, O.
#3: Journal: J.Mol.Biol. / Year: 1991
Title: Refined Crystal Structure of Beta-Lactamase from Staphylococcus Aureus Pc1 at 2.0
Authors: Herzberg, O.
#4: Journal: Science / Year: 1987
Title: Bacterial Resistance to Beta-Lactam Antibiotics. Crystal Structure of Beta-Lactamase from Staphylococcus Aureus Pc1 at 2.5 A Resolution
Authors: Herzberg, O. / Moult, J.
History
DepositionAug 13, 1996Processing site: BNL
Revision 1.0Mar 12, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 3, 2021Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Feb 7, 2024Group: Data collection / Category: chem_comp_atom / chem_comp_bond

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BETA-LACTAMASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,1154
Polymers28,8271
Non-polymers2883
Water7,674426
1
A: BETA-LACTAMASE
hetero molecules

A: BETA-LACTAMASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,2318
Polymers57,6542
Non-polymers5766
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,-y,z1
Unit cell
Length a, b, c (Å)53.300, 87.400, 139.800
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number23
Space group name H-MI222
Components on special symmetry positions
IDModelComponents
11A-348-

HOH

21A-366-

HOH

31A-434-

HOH

41A-461-

HOH

51A-476-

HOH

61A-478-

HOH

71A-573-

HOH

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Components

#1: Protein BETA-LACTAMASE / PENICILLINASE


Mass: 28827.211 Da / Num. of mol.: 1 / Mutation: S70A
Source method: isolated from a genetically manipulated source
Details: SOAKED WITH AMPICILLIN BUT DENSITY WAS UNINTERPRETABLE
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Strain: PC1 / Gene: BLAZ / Plasmid: PTS6 / Gene (production host): BLAZ
Production host: SHUTTLE PLASMID FROM ESCHERICHIA COLI MC1061 TO STAPHYLOCOCCUS AUREUS RN4220
References: UniProt: P00807, beta-lactamase
#2: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 426 / 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: 2.82 Å3/Da / Density % sol: 61 %
Crystal grow
*PLUS
Method: unknown

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Data collection

DiffractionMean temperature: 120 K
Diffraction sourceWavelength: 1.5418
DetectorType: SIEMENS / Detector: AREA DETECTOR / Date: Oct 17, 1991
RadiationMonochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionNum. obs: 19460 / % possible obs: 85 % / Observed criterion σ(I): 0 / Redundancy: 2.6 % / Rmerge(I) obs: 0.074
Reflection
*PLUS
Highest resolution: 2 Å / Num. measured all: 50754
Reflection shell
*PLUS
Highest resolution: 2 Å / Lowest resolution: 2.1 Å / % possible obs: 41 % / Num. unique obs: 1559 / Num. measured obs: 2702 / Rmerge(I) obs: 0.206

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Processing

Software
NameVersionClassification
X-PLOR3model building
X-PLOR3refinement
XENGENdata reduction
XENGENdata scaling
X-PLOR3phasing
RefinementResolution: 2→8 Å / σ(F): 2
Details: THE CONTINUOUS DENSITY IN THE ACTIVE SITE HAS NOT BEEN INTERPRETED AND ONLY ONE WATER MOLECULE HAS BEEN ASSIGNED IN THAT REGION (HOH 2). THE PROTEIN WAS SOAKED WITH AMPICILLIN BUT DENSITY WAS UNINTERPRETABLE.
RfactorNum. reflection
Rwork0.171 -
obs0.171 16371
Refinement stepCycle: LAST / Resolution: 2→8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2076 0 0 161 2237
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.021
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_deg2.1
X-RAY DIFFRACTIONx_angle_deg_na
X-RAY DIFFRACTIONx_angle_deg_prot
X-RAY DIFFRACTIONx_dihedral_angle_d
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
Software
*PLUS
Name: X-PLOR / Classification: refinement
Refinement
*PLUS
Solvent computation
*PLUS
Displacement parameters
*PLUS

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