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Open data
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Basic information
Entry | Database: PDB / ID: 6tt8 | ||||||
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Title | Haddock model of NDM-1/morin complex | ||||||
![]() | Metallo beta lactamase NDM-1 | ||||||
![]() | METAL BINDING PROTEIN / complex / inhibitor / morin / New-Delhi Metallo-beta-lactamase-1 / Haddock / antimicrobial resistance | ||||||
Function / homology | ![]() antibiotic catabolic process / beta-lactamase activity / beta-lactamase / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
![]() | Riviere, G. / Oueslati, S. / Gayral, M. / Crechet, J.B. / Nhiri, N. / Jacquet, E. / Cintrat, J.C. / Giraud, F. / van Heijenoort, C. / Lescop, E. ...Riviere, G. / Oueslati, S. / Gayral, M. / Crechet, J.B. / Nhiri, N. / Jacquet, E. / Cintrat, J.C. / Giraud, F. / van Heijenoort, C. / Lescop, E. / Pethe, S. / Iorga, B.I. / Naas, T. / Guittet, E. / Morellet, N. | ||||||
Funding support | ![]()
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![]() | ![]() Title: NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors. Authors: Riviere, G. / Oueslati, S. / Gayral, M. / Crechet, J.B. / Nhiri, N. / Jacquet, E. / Cintrat, J.C. / Giraud, F. / van Heijenoort, C. / Lescop, E. / Pethe, S. / Iorga, B.I. / Naas, T. / Guittet, E. / Morellet, N. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 3.5 MB | Display | ![]() |
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PDB format | ![]() | 3 MB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 485.4 KB | Display | ![]() |
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Full document | ![]() | 737.8 KB | Display | |
Data in XML | ![]() | 256.2 KB | Display | |
Data in CIF | ![]() | 307.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6ttaC ![]() 6ttcC C: citing same article ( |
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Similar structure data | |
Other databases |
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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: 23974.957 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: blaNDM-1, bla NDM-1, blaNDM-1_1, blaNDM-1_2, blaNDM-1_3, blaNDM1, NDM-1, BANRA_05884, C3483_29595, C7V41_28630, D647_p47098, EC13450_007, FAQ72_26810, FAQ97_27095, FAS39_27275, NCTC13443_00040, ...Gene: blaNDM-1, bla NDM-1, blaNDM-1_1, blaNDM-1_2, blaNDM-1_3, blaNDM1, NDM-1, BANRA_05884, C3483_29595, C7V41_28630, D647_p47098, EC13450_007, FAQ72_26810, FAQ97_27095, FAS39_27275, NCTC13443_00040, p2146_00143, pCRE380_21, PMK1_ndm00067, PMK1_ndm00076, PMK1_ndm00085, pN11x00042NDM_090, pNDM-SX04_5, pNDM10469_138, SAMEA3531848_05178, TR3_031, TR4_031 Production host: ![]() ![]() | ||||
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#2: Chemical | #3: Chemical | ChemComp-MRI / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||||||||||||||||||||||||||
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NMR experiment |
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Sample preparation
Details | Type: solution Contents: 320 uM [U-13C; U-15N] NDM-1, 1280 uM morin, 0.1 mM Bis-tris, 150 mM sodium chloride, 2.5 % DMSO, 90% H2O/10% D2O Label: 15N, 13C sample / Solvent system: 90% H2O/10% D2O | ||||||||||||||||||||||||
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Sample |
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Sample conditions | Ionic strength: 150 mM / Label: condition_1 / pH: 7.0 / PH err: 0.05 / Pressure: 1 atm / Temperature: 293 K |
-NMR measurement
NMR spectrometer |
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Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 4 | |||||||||||||||
NMR representative | Selection criteria: closest to the average | |||||||||||||||
NMR ensemble | Conformer selection criteria: target function / Conformers calculated total number: 2800 / Conformers submitted total number: 56 |