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- PDB-6ulj: Crystal structure of human GAC in complex with inhibitor UPGL00012 -
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Open data
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Basic information
Entry | Database: PDB / ID: 6ulj | ||||||||||||
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Title | Crystal structure of human GAC in complex with inhibitor UPGL00012 | ||||||||||||
![]() | Glutaminase kidney isoform, mitochondrial | ||||||||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / Inhibitor / ![]() ![]() | ||||||||||||
Function / homology | ![]() glutamine catabolic process / regulation of respiratory gaseous exchange by nervous system process / glutamate biosynthetic process / Glutamate and glutamine metabolism / intracellular glutamate homeostasis / Glutamate Neurotransmitter Release Cycle / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||||||||
Biological species | ![]() ![]() | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Huang, Q. / Cerione, R.A. | ||||||||||||
Funding support | ![]()
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![]() | ![]() Title: Crystal structure of human GAC in complex with inhibitor UPGL00045 Authors: Huang, Q. / Cerione, R.A. #1: ![]() Title: Characterization of the interactions of potent allosteric inhibitors with glutaminase C, a key enzyme in cancer cell glutamine metabolism. Authors: Huang, Q. / Stalnecker, C. / Zhang, C. / McDermott, L.A. / Iyer, P. / O'Neill, J. / Reimer, S. / Cerione, R.A. / Katt, W.P. #2: ![]() Title: Design and evaluation of novel glutaminase inhibitors. Authors: McDermott, L.A. / Iyer, P. / Vernetti, L. / Rimer, S. / Sun, J. / Boby, M. / Yang, T. / Fioravanti, M. / O'Neill, J. / Wang, L. / Drakes, D. / Katt, W. / Huang, Q. / Cerione, R. #3: ![]() Title: Mechanistic Basis of Glutaminase Activation: A KEY ENZYME THAT PROMOTES GLUTAMINE METABOLISM IN CANCER CELLS. Authors: Li, Y. / Erickson, J.W. / Stalnecker, C.A. / Katt, W.P. / Huang, Q. / Cerione, R.A. / Ramachandran, S. | ||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 780.2 KB | Display | ![]() |
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PDB format | ![]() | 539.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5d3oS 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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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Ens-ID: 1 / Beg auth comp-ID: PRO / Beg label comp-ID: PRO / End auth comp-ID: ARG / End label comp-ID: ARG / Auth seq-ID: 137 - 544 / Label seq-ID: 66 - 473
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Components
#1: Protein | Mass: 58023.996 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | ![]() Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.33 Å3/Da / Density % sol: 63.03 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 12% PEG6000, 1.0M LiCl, pH 8.0 / PH range: 8.0-8.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: May 29, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.69→50 Å / Num. obs: 56593 / % possible obs: 85.8 % / Redundancy: 3.2 % / Biso Wilson estimate: 40.6 Å2 / Rrim(I) all: 0.131 / Rsym value: 0.101 / Net I/σ(I): 15.64 |
Reflection shell | Resolution: 2.7→2.75 Å / Redundancy: 2.6 % / Mean I/σ(I) obs: 2.8 / Num. unique obs: 2566 / CC1/2: 0.739 / Rrim(I) all: 0.597 / Rsym value: 0.425 / % possible all: 76.4 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 5d3o Resolution: 2.69→36.39 Å / SU ML: 0.3126 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.4426
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 47.92 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.69→36.39 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: -7.41749544707 Å / Origin y: -32.6851654195 Å / Origin z: 43.8672889187 Å
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Refinement TLS group | Selection details: all |