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- PDB-2l22: Mupirocin didomain ACP -

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Basic information

Entry
Database: PDB / ID: 2l22
TitleMupirocin didomain ACP
ComponentsMupirocin didomain Acyl Carrier Protein
KeywordsBIOSYNTHETIC PROTEIN / acyl carrier protein / mupirocin
Function / homology
Function and homology information


phosphopantetheine binding / fatty acid biosynthetic process / transferase activity
Similarity search - Function
ACP-like / Polyketide synthase, ketoreductase domain / KR domain / Polyketide synthase, C-terminal extension / Ketoacyl-synthetase C-terminal extension / Non-ribosomal Peptide Synthetase Peptidyl Carrier Protein; Chain A / Polyketide synthase, phosphopantetheine-binding domain / Phosphopantetheine attachment site / Beta-ketoacyl synthase / Beta-ketoacyl synthase, active site ...ACP-like / Polyketide synthase, ketoreductase domain / KR domain / Polyketide synthase, C-terminal extension / Ketoacyl-synthetase C-terminal extension / Non-ribosomal Peptide Synthetase Peptidyl Carrier Protein; Chain A / Polyketide synthase, phosphopantetheine-binding domain / Phosphopantetheine attachment site / Beta-ketoacyl synthase / Beta-ketoacyl synthase, active site / Ketosynthase family 3 (KS3) active site signature. / Polyketide synthase, beta-ketoacyl synthase domain / Beta-ketoacyl synthase, N-terminal / Beta-ketoacyl synthase, C-terminal / Beta-ketoacyl synthase, N-terminal domain / Beta-ketoacyl synthase, C-terminal domain / Phosphopantetheine attachment site / Thiolase-like / Phosphopantetheine attachment site. / Phosphopantetheine attachment site / ACP-like superfamily / Carrier protein (CP) domain profile. / Phosphopantetheine binding ACP domain / NAD(P)-binding domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Biological speciesPseudomonas fluorescens (bacteria)
MethodSOLUTION NMR / simulated annealing
AuthorsDong, X. / Williams, C. / Crump, M.P. / Wattana-amorn, P.
CitationJournal: Nat.Chem.Biol. / Year: 2013
Title: A conserved motif flags acyl carrier proteins for beta-branching in polyketide synthesis.
Authors: Haines, A.S. / Dong, X. / Song, Z. / Farmer, R. / Williams, C. / Hothersall, J. / Poskon, E. / Wattana-Amorn, P. / Stephens, E.R. / Yamada, E. / Gurney, R. / Takebayashi, Y. / Masschelein, J. ...Authors: Haines, A.S. / Dong, X. / Song, Z. / Farmer, R. / Williams, C. / Hothersall, J. / Poskon, E. / Wattana-Amorn, P. / Stephens, E.R. / Yamada, E. / Gurney, R. / Takebayashi, Y. / Masschelein, J. / Cox, R.J. / Lavigne, R. / Willis, C.L. / Simpson, T.J. / Crosby, J. / Winn, P.J. / Thomas, C.M. / Crump, M.P.
History
DepositionAug 10, 2010Deposition site: BMRB / Processing site: RCSB
Revision 1.0Feb 15, 2012Provider: repository / Type: Initial release
Revision 1.1Sep 18, 2013Group: Database references
Revision 1.2Oct 9, 2013Group: Database references
Revision 1.3Nov 6, 2013Group: Database references
Revision 1.4May 1, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Mupirocin didomain Acyl Carrier Protein


Theoretical massNumber of molelcules
Total (without water)23,7651
Polymers23,7651
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 100structures with the lowest energy
RepresentativeModel #1closest to the average

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Components

#1: Protein Mupirocin didomain Acyl Carrier Protein


Mass: 23764.719 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas fluorescens (bacteria) / Strain: NCIMB 10586 / Gene: mmpI / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / References: UniProt: Q8RL76

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-15N HSQC
1213D HNCA
1313D HNCO
1413D 1H-15N TOCSY
1513D 1H-13C NOESY
1613D 1H-15N NOESY
1713D HN(CA)CB
1813D CBCA(CO)NH

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Sample preparation

DetailsContents: 20 mM sodium phosphate, 5 mM DTT, 95% H2O/5% D2O / Solvent system: 95% H2O/5% D2O
Sample
Conc. (mg/ml)ComponentSolution-ID
20 mMsodium phosphate1
5 mMDTT1
Sample conditionspH: 7.0 / Pressure: ambient / Temperature: 293 K

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NMR measurement

NMR spectrometerType: Varian VNMRS / Manufacturer: Varian / Model: VNMRS / Field strength: 600 MHz

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Processing

NMR softwareName: ARIA / Version: 2.2 / Developer: Linge, O'Donoghue and Nilges / Classification: refinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 20

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