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- PDB-1b3n: BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICAT... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1b3n | ||||||
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Title | BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. | ||||||
![]() | PROTEIN (KETOACYL ACYL CARRIER PROTEIN SYNTHASE 2) | ||||||
![]() | CONDENSING ENZYMES / FATTY ACID ELONGATION / CERULENIN INHIBITION / LIPID METABOLISM / DRUG DESIGN / DRUG TARGET | ||||||
Function / homology | ![]() fatty acid elongation, saturated fatty acid / monounsaturated fatty acid biosynthetic process / beta-ketoacyl-[acyl-carrier-protein] synthase II / 3-oxoacyl-[acyl-carrier-protein] synthase activity / response to cold / fatty acid biosynthetic process / protein homodimerization activity / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Moche, M. / Schneider, G. / Edwards, P. / Dehesh, K. / Lindqvist, Y. | ||||||
![]() | ![]() Title: Structure of the complex between the antibiotic cerulenin and its target, beta-ketoacyl-acyl carrier protein synthase. Authors: Moche, M. / Schneider, G. / Edwards, P. / Dehesh, K. / Lindqvist, Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 87 KB | Display | ![]() |
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PDB format | ![]() | 66 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 42958.434 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: P0AAI5, beta-ketoacyl-[acyl-carrier-protein] synthase I |
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#2: Chemical | ChemComp-CER / ( |
#3: Water | ChemComp-HOH / |
Nonpolymer details | THE CERULENIN RESIDUE IS GIVEN CHAIN IDENTIFIER |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.89 Å3/Da / Density % sol: 57.51 % | ||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 8 Details: 5.6 MG/ML KAS-CERULENIN COMPLEX IN 0.3M NACL, 25MM TRIS PH8.0, 5MM IMIDAZOLE AND 10% (V/V) GLYCEROL WERE MIXED (2+2UL) WITH A 1000 UL RESERVOIR SOLUTION CONSISTING OF 26% W/V PEG8000 0.1% ...Details: 5.6 MG/ML KAS-CERULENIN COMPLEX IN 0.3M NACL, 25MM TRIS PH8.0, 5MM IMIDAZOLE AND 10% (V/V) GLYCEROL WERE MIXED (2+2UL) WITH A 1000 UL RESERVOIR SOLUTION CONSISTING OF 26% W/V PEG8000 0.1% V/V 2-MERCAPTOETHANOL AND WATER. CRYSTALS APPEARED IN A FEW DAYS | ||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions |
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Crystal grow | *PLUS Temperature: 298 K / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 298 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Mar 1, 1998 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.958 Å / Relative weight: 1 |
Reflection | Resolution: 2.65→30 Å / Num. obs: 12600 / % possible obs: 83.4 % / Redundancy: 1.8 % / Rsym value: 0.095 / Net I/σ(I): 5.3 |
Reflection shell | Resolution: 2.65→2.72 Å / Redundancy: 1.6 % / Mean I/σ(I) obs: 1.6 / Rsym value: 0.325 / % possible all: 71.8 |
Reflection | *PLUS Num. measured all: 22896 / Rmerge(I) obs: 0.095 |
Reflection shell | *PLUS % possible obs: 71.8 % / Rmerge(I) obs: 0.325 |
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Processing
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Refinement | Method to determine structure: OTHER / Resolution: 2.65→30 Å / Cross valid method: THROUGHOUT / σ(F): 0 Details: RAMACHANDRAN PLOT, PERCENT OF NON- GLYCINE OR NON-PROLINE RESIDUES IN MOST FAVOURED REGION 88.9% ADDITIONAL ALLOWED REGION 10.5% GENEROUSLY ALLOWED REGION 0.3% DISALLOWED REGION 0.3% BOND ...Details: RAMACHANDRAN PLOT, PERCENT OF NON- GLYCINE OR NON-PROLINE RESIDUES IN MOST FAVOURED REGION 88.9% ADDITIONAL ALLOWED REGION 10.5% GENEROUSLY ALLOWED REGION 0.3% DISALLOWED REGION 0.3% BOND LENGTHS (A) : 0.008 BOND ANGLES ( DEGREES) : 1.7 DIHEDRAL ANGLES (DEGREES) : 26.2 IMPROPER ANGLES (DEGREES) : 1.8
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Refinement step | Cycle: LAST / Resolution: 2.65→30 Å
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Software | *PLUS Name: REFMAC / Classification: refinement | |||||||||||||||||||||
Refinement | *PLUS Num. reflection obs: 11926 / Rfactor obs: 0.213 | |||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||
Refine LS restraints | *PLUS
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