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- PDB-2kg8: NMR Solution Structures of malonyl ACP from the actinorhodin poly... -
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Basic information
Entry | Database: PDB / ID: 2kg8 | ||||||
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Title | NMR Solution Structures of malonyl ACP from the actinorhodin polyketide synthase in Streptomyces coelicolor | ||||||
![]() | Actinorhodin polyketide synthase acyl carrier protein | ||||||
![]() | BIOSYNTHETIC PROTEIN / ACP / Malonyl / Polyketide / Actinorhodin / Antibiotic biosynthesis / Phosphopantetheine | ||||||
Function / homology | ![]() lipid A biosynthetic process / antibiotic biosynthetic process / acyl binding / acyl carrier activity / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
![]() | Crump, M.P. / Evans, S.E. / Williams, C. / Eliza, P. | ||||||
![]() | ![]() Title: Probing the Interactions of Early Polyketide Intermediates with the Actinorhodin ACP from S. coelicolor A3(2). Authors: Evans, S.E. / Williams, C. / Arthur, C.J. / Ploskon, E. / Wattana-Amorn, P. / Cox, R.J. / Crosby, J. / Willis, C.L. / Simpson, T.J. / Crump, M.P. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 565.6 KB | Display | ![]() |
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PDB format | ![]() | 499.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 422.9 KB | Display | ![]() |
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Full document | ![]() | 540.6 KB | Display | |
Data in XML | ![]() | 30.6 KB | Display | |
Data in CIF | ![]() | 50.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2kg6C ![]() 2kg9C ![]() 2kgaC ![]() 2kgcC ![]() 2kgdC ![]() 2kgeC C: citing same article ( |
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Similar structure data | |
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Protein | Mass: 9239.177 Da / Num. of mol.: 1 / Mutation: C17S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-SXM / |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR Details: Ensemble of 20 structures of malonylated act ACP. Malonyl ACP was synthesized using Malonyl CoA (12C,14N) and holosynthase to load the acylated 4'phosphopantetheine chain onto the ACP. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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NMR experiment |
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Sample preparation
Details | Contents: 1-2 mM [U-98% 13C; U-98% 15N] ACP-1, 20 mM potassium phosphate-2, 1 mM sodium azide-3, 95% H2O/5% D2O Solvent system: 95% H2O/5% D2O | ||||||||||||||||||||||||
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Sample |
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Sample conditions | pH: 5.5 / Pressure: ambient / Temperature: 298 K |
-NMR measurement
NMR spectrometer | Type: Varian INOVA / Manufacturer: Varian / Model: INOVA / Field strength: 600 MHz |
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Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 1 Details: ALL STRUCTURE CALCULATIONS WERE CARRIED OUT USING THE AMBIGUOUS RESTRAINTS FOR ITERATIVE ASSIGNMENT OF NOES (ARIA) PROTOCOL VERSION 1.2. THE 20 BEST STRUCTURES (SORTED ACCORDING TO TOTAL ...Details: ALL STRUCTURE CALCULATIONS WERE CARRIED OUT USING THE AMBIGUOUS RESTRAINTS FOR ITERATIVE ASSIGNMENT OF NOES (ARIA) PROTOCOL VERSION 1.2. THE 20 BEST STRUCTURES (SORTED ACCORDING TO TOTAL ENERGY) WERE SELECTED FOR WATER REFINEMENT. WATER REFINED STRUCTURES WERE CALCULATED USING THE SLIGHTLY MODIFIED REFINEMENT SCRIPT APPLIED TO THE RECOORD DATABASE. PROCHECK AND WHATCHECK AND QUALITY INDICATORS WERE COMPARED TO THE AVERAGE VALUES FOR THE RECOORD DATABASE OF PROTEIN NMR STRUCTURES. | ||||||||||||||||||||||||
NMR representative | Selection criteria: closest to the average | ||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 20 |