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- PDB-1jjt: IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPL... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1jjt | ||||||
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Title | IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A BIARYL SUCCINIC ACID INHIBITOR (1) | ||||||
![]() | IMP-1 METALLO BETA-LACTAMASE | ||||||
![]() | HYDROLASE / METALLO-BETA-LACTAMASE INHIBITOR / SUCCINIC ACID INHIBITOR / IMP-1 METALLO-BETA-LACTAMASE | ||||||
Function / homology | ![]() antibiotic catabolic process / beta-lactamase activity / beta-lactamase / periplasmic space / response to antibiotic / zinc ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Fitzgerald, P.M.D. / Sharma, N. | ||||||
![]() | ![]() Title: Succinic acids as potent inhibitors of plasmid-borne IMP-1 metallo-beta-lactamase. Authors: Toney, J.H. / Hammond, G.G. / Fitzgerald, P.M. / Sharma, N. / Balkovec, J.M. / Rouen, G.P. / Olson, S.H. / Hammond, M.L. / Greenlee, M.L. / Gao, Y.D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 111.3 KB | Display | ![]() |
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PDB format | ![]() | 84.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1 MB | Display | |
Data in XML | ![]() | 24.8 KB | Display | |
Data in CIF | ![]() | 35.9 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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2 | ![]()
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3 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 25146.676 Da / Num. of mol.: 2 / Fragment: METALLO-BETA-LACTAMASE Source method: isolated from a genetically manipulated source Details: PLEASE NOTE THAT THE PROTEIN CONTAINS POSTRANSLATIONAL MODIFICATION: ATOM CG OF ASN 26 IS BOUND TO ATOM N OF GLY 27. THIS ACCOUNTS FOR MISSING ATOMS LISTED IN REMARK 470 AND DISTORTED ...Details: PLEASE NOTE THAT THE PROTEIN CONTAINS POSTRANSLATIONAL MODIFICATION: ATOM CG OF ASN 26 IS BOUND TO ATOM N OF GLY 27. THIS ACCOUNTS FOR MISSING ATOMS LISTED IN REMARK 470 AND DISTORTED GEOMETRY REPORTED FOR THESE RESIDUES. Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: P52699, UniProt: Q79MP6*PLUS, beta-lactamase #2: Chemical | ChemComp-ZN / #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.98 Å3/Da / Density % sol: 38.3 % |
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Crystal grow | Temperature: 310 K / Method: vapor diffusion, hanging drop / pH: 6.9 Details: peg monomethyl ether 550, zinc acetate, mes pH 6.7-7.1, 310 K, pH 6.9, VAPOR DIFFUSION, HANGING DROP |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC / Detector: CCD / Date: Mar 27, 1998 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→99 Å / Num. obs: 37199 / % possible obs: 98 % / Observed criterion σ(I): -3 / Redundancy: 3.315 % / Rmerge(I) obs: 0.0766 / Net I/σ(I): 10.838 |
Reflection shell | Resolution: 1.8→1.91 Å / Redundancy: 2.33 % / Rmerge(I) obs: 0.2736 / Mean I/σ(I) obs: 1.417 / % possible all: 89 |
Reflection | *PLUS Lowest resolution: 9999 Å |
Reflection shell | *PLUS % possible obs: 89 % / Num. unique obs: 5552 |
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Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMEN Starting model: SAME PROTEIN IN A DIFFERENT SPACE GROUP Resolution: 1.8→10 Å / Num. parameters: 15875 / Num. restraintsaints: 14586 / Cross valid method: THROUGHOUT / σ(F): -3 / Stereochemistry target values: ENGH & HUBER
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Solvent computation | Solvent model: SHEXL 97 SWAT PARAMETER REFINEMENT | |||||||||||||||||||||||||||||||||
Refine analyze | Num. disordered residues: 0 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 3965 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→10 Å
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Refine LS restraints |
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Software | *PLUS Name: SHELXL-97 / Classification: refinement | |||||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor Rwork: 0.199 | |||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS Type: s_plane_restr / Dev ideal: 0.324 | |||||||||||||||||||||||||||||||||
LS refinement shell | *PLUS Highest resolution: 1.8 Å / Lowest resolution: 1.88 Å / Num. reflection obs: 3786 / Rfactor obs: 0.351 |