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- PDB-6d4r: M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Com... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6d4r | ||||||||||||
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Title | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | ||||||||||||
![]() | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | ||||||||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / Complex / Fragment / IMPDH / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex | ||||||||||||
Function / homology | ![]() IMP dehydrogenase activity / IMP dehydrogenase / GMP biosynthetic process / GTP biosynthetic process / nucleotide binding / metal ion binding / cytoplasm Similarity search - Function | ||||||||||||
Biological species | ![]() | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Ascher, D.B. / Pacitto, A. / Blundell, T.L. | ||||||||||||
Funding support | European Union, ![]() ![]()
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![]() | ![]() Title: Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Authors: Singh, V. / Pacitto, A. / Donini, S. / Ferraris, D.M. / Boros, S. / Illyes, E. / Szokol, B. / Rizzi, M. / Blundell, T.L. / Ascher, D.B. / Pato, J. / Mizrahi, V. | ||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 87.1 KB | Display | ![]() |
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PDB format | ![]() | 61.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6d4qC ![]() 6d4sC ![]() 6d4tC ![]() 6d4uC ![]() 6d4vC ![]() 6d4wC ![]() 5j5rS S: Starting model for refinement 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: 39854.477 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: ATCC 19527 / DSM 44167 / CIP 105390 / JCM 6362 / NCTC 10409 / 316 Gene: guaB, KEK_23061 / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-IMP / |
#3: Chemical | ChemComp-FWY / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.09 Å3/Da / Density % sol: 41.14 % |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, hanging drop / Details: sodium acetate, calcium chloride, iso-propanol |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 26, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9686 Å / Relative weight: 1 |
Reflection | Resolution: 1.34→42.33 Å / Num. obs: 73343 / % possible obs: 99.9 % / Redundancy: 2 % / Net I/σ(I): 12.9 |
Reflection shell | Resolution: 1.34→1.39 Å |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5J5R Resolution: 1.34→42.33 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.3
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.34→42.33 Å
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Refine LS restraints |
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LS refinement shell |
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