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Open data
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Basic information
Entry | Database: PDB / ID: 1ai4 | ||||||
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Title | PENICILLIN ACYLASE COMPLEXED WITH 3,4-DIHYDROXYPHENYLACETIC ACID | ||||||
![]() | (PENICILLIN AMIDOHYDROLASE) x 2 | ||||||
![]() | ANTIBIOTIC RESISTANCE / LIGAND INDUCED CONFORMATIONAL CHANGE / HYDROLASE | ||||||
Function / homology | ![]() penicillin amidase / penicillin amidase activity / antibiotic biosynthetic process / periplasmic space / response to antibiotic / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Done, S.H. | ||||||
![]() | ![]() Title: Ligand-induced conformational change in penicillin acylase. Authors: Done, S.H. / Brannigan, J.A. / Moody, P.C.E. / Hubbard, R.E. #2: ![]() Title: Penicillin Acylase Has a Single-Amino-Acid Catalytic Centre Authors: Duggleby, H.J. / Tolley, S.P. / Hill, C.P. / Dodson, E.J. / Dodson, G. / Moody, P.C. #3: ![]() Title: Expression, Purification and Crystallization of Penicillin G Acylase from Escherichia Coli Atcc 11105 Authors: Hunt, P.D. / Tolley, S.P. / Ward, R.J. / Hill, C.P. / Dodson, G.G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 177.8 KB | Display | ![]() |
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PDB format | ![]() | 137.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 454.2 KB | Display | ![]() |
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Full document | ![]() | 473.9 KB | Display | |
Data in XML | ![]() | 36.9 KB | Display | |
Data in CIF | ![]() | 55 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1ai5C ![]() 1ai6C ![]() 1ai7C ![]() 1ajnC ![]() 1ajpC ![]() 1ajqC 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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1 |
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Unit cell |
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Components
#1: Protein | Mass: 23838.824 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
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#2: Protein | Mass: 62428.512 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
#3: Chemical | ChemComp-CA / |
#4: Chemical | ChemComp-DHY / |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.06 Å3/Da / Density % sol: 59.5 % | ||||||||||||||||||||||||||||||
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Crystal grow | Method: streak seeded / pH: 7.2 Details: CRYSTALLISED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED. SOAKED IN 10MM 3,4-DIHYDROXYPHENYLACETIC ACID., streak seeded | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 300 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jul 1, 1995 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→19.85 Å / Num. obs: 33691 / % possible obs: 96.5 % / Redundancy: 2 % / Biso Wilson estimate: 17.9 Å2 / Rmerge(I) obs: 0.055 / Net I/σ(I): 12.3 |
Reflection shell | Resolution: 2.35→2.47 Å / Redundancy: 2 % / Rmerge(I) obs: 0.164 / Mean I/σ(I) obs: 4.5 / % possible all: 97.5 |
Reflection | *PLUS Num. measured all: 67109 |
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Processing
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Refinement | Method to determine structure: ISOMORPHOUS WITH NATIVE STRUCTURE Resolution: 2.35→19.85 Å / Cross valid method: FREE_R / σ(F): 0
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Displacement parameters | Biso mean: 30.38 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.35→19.85 Å
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Refine LS restraints |
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Software | *PLUS Name: REFMAC / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Num. reflection all: 33691 / Rfactor all: 0.15 / Rfactor Rwork: 0.15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |