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Yorodumi- PDB-7pql: Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain compl... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7pql | |||||||||
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Title | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 | |||||||||
Components | DNA gyrase subunit B | |||||||||
Keywords | DNA BINDING PROTEIN / DNA gyrase / GyrB / inhibitor / antibacterial / isomerase | |||||||||
Function / homology | Chem-80S / Chem-81N / : Function and homology information | |||||||||
Biological species | Acinetobacter baumannii 1419130 (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å | |||||||||
Authors | Cotman, A.E. / Zega, A. / Zidar, N. / Ilas, J. / Tomasic, T. / Masic, L.P. / Mundy, J.E.A. / Stevenson, C.E.M. / Burton, N. / Lawson, D.M. ...Cotman, A.E. / Zega, A. / Zidar, N. / Ilas, J. / Tomasic, T. / Masic, L.P. / Mundy, J.E.A. / Stevenson, C.E.M. / Burton, N. / Lawson, D.M. / Maxwell, A. / Kikelj, D. | |||||||||
Funding support | United Kingdom, 2items
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Citation | Journal: J.Med.Chem. / Year: 2023 Title: Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. Authors: Cotman, A.E. / Durcik, M. / Benedetto Tiz, D. / Fulgheri, F. / Secci, D. / Sterle, M. / Mozina, S. / Skok, Z. / Zidar, N. / Zega, A. / Ilas, J. / Peterlin Masic, L. / Tomasic, T. / Hughes, D. ...Authors: Cotman, A.E. / Durcik, M. / Benedetto Tiz, D. / Fulgheri, F. / Secci, D. / Sterle, M. / Mozina, S. / Skok, Z. / Zidar, N. / Zega, A. / Ilas, J. / Peterlin Masic, L. / Tomasic, T. / Hughes, D. / Huseby, D.L. / Cao, S. / Garoff, L. / Berruga Fernandez, T. / Giachou, P. / Crone, L. / Simoff, I. / Svensson, R. / Birnir, B. / Korol, S.V. / Jin, Z. / Vicente, F. / Ramos, M.C. / de la Cruz, M. / Glinghammar, B. / Lenhammar, L. / Henderson, S.R. / Mundy, J.E.A. / Maxwell, A. / Stevenson, C.E.M. / Lawson, D.M. / Janssen, G.V. / Sterk, G.J. / Kikelj, D. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7pql.cif.gz | 180.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7pql.ent.gz | 142.4 KB | Display | PDB format |
PDBx/mmJSON format | 7pql.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7pql_validation.pdf.gz | 1.7 MB | Display | wwPDB validaton report |
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Full document | 7pql_full_validation.pdf.gz | 1.7 MB | Display | |
Data in XML | 7pql_validation.xml.gz | 19 KB | Display | |
Data in CIF | 7pql_validation.cif.gz | 27.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/pq/7pql ftp://data.pdbj.org/pub/pdb/validation_reports/pq/7pql | HTTPS FTP |
-Related structure data
Related structure data | 7p2mC 7p2wC 7pqiSC 7pqmC 7ptfC 7ptgC S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: LEU / Beg label comp-ID: LEU / End auth comp-ID: TYR / End label comp-ID: TYR / Refine code: _ / Auth seq-ID: 30 - 231 / Label seq-ID: 3 - 204
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-Components
#1: Protein | Mass: 22770.273 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: corresponds to residues 28-233 of full-length wild-type protein Source: (gene. exp.) Acinetobacter baumannii 1419130 (bacteria) Gene: gyrB, J518_2757 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A0A009KIJ4, DNA topoisomerase (ATP-hydrolysing) #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.22 Å3/Da / Density % sol: 44.7 % / Description: NULL |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: NULL |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Feb 11, 2021 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.6→43.61 Å / Num. obs: 52822 / % possible obs: 99.7 % / Redundancy: 6.5 % / CC1/2: 0.998 / Rmerge(I) obs: 0.09 / Rpim(I) all: 0.038 / Rrim(I) all: 0.098 / Net I/σ(I): 13.1 / Num. measured all: 345218 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7PQI Resolution: 1.6→43.65 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.954 / WRfactor Rfree: 0.1967 / WRfactor Rwork: 0.146 / FOM work R set: 0.7324 / SU B: 7.06 / SU ML: 0.098 / SU R Cruickshank DPI: 0.1079 / SU Rfree: 0.0923 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.108 / ESU R Free: 0.092 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 76.99 Å2 / Biso mean: 28.926 Å2 / Biso min: 19.56 Å2
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Refinement step | Cycle: final / Resolution: 1.6→43.65 Å
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Refine LS restraints |
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Refine LS restraints NCS | Ens-ID: 1 / Number: 5884 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.08 Å / Weight position: 0.05
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LS refinement shell | Resolution: 1.6→1.642 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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