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- PDB-2ivj: Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac-... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2ivj | ||||||
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Title | Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- cyclopropylglycine Fe Complex) | ||||||
![]() | ISOPENICILLIN N SYNTHETASE | ||||||
![]() | OXIDOREDUCTASE / ANTBIOTIC BIOSYNTHESIS / ANTIBIOTIC BIOSYNTHESIS / IRON / OXYGENASE / VITAMIN C / METAL-BINDING / PENICILLIN BIOSYNTHESIS / B-LACTAM ANTIBIOTIC | ||||||
Function / homology | ![]() isopenicillin-N synthase / isopenicillin-N synthase activity / penicillin biosynthetic process / L-ascorbic acid binding / iron ion binding / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Howard-Jones, A.R. / Elkins, J.M. / Clifton, I.J. / Roach, P.L. / Adlington, R.M. / Baldwin, J.E. / Rutledge, P.J. | ||||||
![]() | ![]() Title: Interactions of Isopenicillin N Synthase with Cyclopropyl-Containing Substrate Analogues Reveal New Mechanistic Insight. Authors: Howard-Jones, A.R. / Elkins, J.M. / Clifton, I.J. / Roach, P.L. / Adlington, R.M. / Baldwin, J.E. / Rutledge, P.J. #1: ![]() Title: The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction Authors: Burzlaff, N.I. / Rutledge, P.J. / Clifton, I.J. / Hensgens, C.M. / Pickford, M. / Adlington, R.M. / Roach, P.L. / Baldwin, J.E. #2: ![]() Title: Structure of Isopenicillin N Synthase Complexed with Substrate and the Mechanism of Penicillin Formation Authors: Roach, P.L. / Clifton, I.J. / Hensgens, C.M. / Shibata, N. / Schofield, C.J. / Hajdu, J. / Baldwin, J.E. #3: ![]() Title: Crystal Structure of Isopenicillin N Synthase is the First from a New Structural Family of Enzymes Authors: Roach, P.L. / Clifton, I.J. / Fulop, V. / Harlos, K. / Barton, G.J. / Hajdu, J. / Andersson, I. / Schofield, C.J. / Baldwin, J.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 161.5 KB | Display | ![]() |
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PDB format | ![]() | 127.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 692.9 KB | Display | ![]() |
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Full document | ![]() | 694.5 KB | Display | |
Data in XML | ![]() | 19 KB | Display | |
Data in CIF | ![]() | 29.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related 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: 37563.836 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Plasmid: PJB703 / Production host: ![]() ![]() | ||||||
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#2: Chemical | ChemComp-BCV / | ||||||
#3: Chemical | #4: Chemical | ChemComp-FE2 / | #5: Water | ChemComp-HOH / | Compound details | INVOLVED IN REMOVING, IN THE PRESENCE OF OXYGEN, 4 HYDROGEN ATOMS FROM DELTA-L-(ALPHA-AMINOADIPYL)- ...INVOLVED IN REMOVING, IN THE PRESENCE OF OXYGEN, 4 HYDROGEN ATOMS FROM DELTA-L-(ALPHA-AMINOADIPY | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 40 % |
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Crystal grow | pH: 8.5 Details: 1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACCPG, 50MG/ML IPNS), pH 8.50 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Nov 13, 2002 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.933 Å / Relative weight: 1 |
Reflection | Resolution: 1.46→34.3 Å / Num. obs: 232914 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 3.9 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 9.7 |
Reflection shell | Resolution: 1.46→1.54 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.3 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]()
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 9.85 Å2
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Refinement step | Cycle: LAST / Resolution: 1.46→58.12 Å
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Refine LS restraints |
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