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- PDB-4uve: Discovery of pyrimidine isoxazoles InhA in complex with compound 9 -
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Open data
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Basic information
Entry | Database: PDB / ID: 4uve | ||||||
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Title | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | ||||||
![]() | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | ||||||
![]() | OXIDOREDUCTASE / INHA / ACP ENOYL REDUCTASE / FBLG / PYRIMIDINE ISOXAZOLE | ||||||
Function / homology | ![]() trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / NAD+ binding / peptidoglycan-based cell wall / fatty acid binding / fatty acid biosynthetic process / response to antibiotic / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Read, J.A. / Gingell, H. / Madhavapeddi, P. / Ghorpade, S. / Cowan, S. | ||||||
![]() | ![]() Title: Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase Authors: Madhavapeddi, P. / Kale, R.R. / Cowen, S.D. / Ghorpade, S.R. / Davies, G. / Bellale, E.V. / Kale, M.G. / Srivastava, A. / Spadola, L. / Kawatkar, A. / Raichurkar, A.V. / Tonge, M. / ...Authors: Madhavapeddi, P. / Kale, R.R. / Cowen, S.D. / Ghorpade, S.R. / Davies, G. / Bellale, E.V. / Kale, M.G. / Srivastava, A. / Spadola, L. / Kawatkar, A. / Raichurkar, A.V. / Tonge, M. / Nandishaiah, R. / Guptha, S. / Narayan, A. / Gingell, H. / Plant, D. / Landge, S. / Menasinakai, S. / Prabhakar, K.R. / Achar, V. / Ambady, A. / Sambandamurthy, V.K. / Ramachandran, V. / Panduga, V. / Reddy, J. / Kumar, C.N.N. / Kaur, P. / Shandil, R. / Iyer, P.S. / Narayanan, S. / Read, J.A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 118.8 KB | Display | ![]() |
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PDB format | ![]() | 92.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4uvdC ![]() 4uvgC ![]() 4uvhC ![]() 4uviC ![]() 4d0rS C: citing same article ( S: Starting model for refinement |
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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 on special symmetry positions |
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Components
#1: Protein | Mass: 28554.781 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: M9TGV3, UniProt: P9WGR1*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) |
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#2: Chemical | ChemComp-NAD / |
#3: Chemical | ChemComp-MG / |
#4: Chemical | ChemComp-KI5 / |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.38 Å3/Da / Density % sol: 63.59 % / Description: NONE |
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Sep 19, 2012 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.92 Å / Relative weight: 1 |
Reflection | Resolution: 1.99→97.5 Å / Num. obs: 177948 / % possible obs: 94.1 % / Observed criterion σ(I): 2 / Redundancy: 6.9 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 19.5 |
Reflection shell | Resolution: 1.99→2.09 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 4.1 / % possible all: 95.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4D0R Resolution: 1.99→72.38 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.953 / SU B: 4.41 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.123 / ESU R Free: 0.113 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 25.6 Å2
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Refinement step | Cycle: LAST / Resolution: 1.99→72.38 Å
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Refine LS restraints |
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