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Yorodumi- PDB-7zii: Crystal structure of human tryptophan hydroxylase 1 in complex wi... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7zii | ||||||
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Title | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | ||||||
Components | Tryptophan 5-hydroxylase 1Tryptophan hydroxylase | ||||||
Keywords | METAL BINDING PROTEIN / tryptophan hydroxylase / serotonin biosynthesis | ||||||
Function / homology | Function and homology information regulation of hemostasis / tryptophan 5-monooxygenase / tryptophan 5-monooxygenase activity / Serotonin and melatonin biosynthesis / serotonin biosynthetic process / aromatic amino acid metabolic process / platelet degranulation / bone remodeling / NGF-stimulated transcription / negative regulation of ossification ...regulation of hemostasis / tryptophan 5-monooxygenase / tryptophan 5-monooxygenase activity / Serotonin and melatonin biosynthesis / serotonin biosynthetic process / aromatic amino acid metabolic process / platelet degranulation / bone remodeling / NGF-stimulated transcription / negative regulation of ossification / response to immobilization stress / positive regulation of fat cell differentiation / mammary gland alveolus development / circadian rhythm / neuron projection / iron ion binding / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.62800050605 Å | ||||||
Authors | Schuetz, A. / Mallow, K. / Nazare, M. / Specker, E. / Heinemann, U. | ||||||
Funding support | Germany, 1items
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Citation | Journal: J.Med.Chem. / Year: 2022 Title: Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. Authors: Specker, E. / Matthes, S. / Wesolowski, R. / Schutz, A. / Grohmann, M. / Alenina, N. / Pleimes, D. / Mallow, K. / Neuenschwander, M. / Gogolin, A. / Weise, M. / Pfeifer, J. / Ziebart, N. / ...Authors: Specker, E. / Matthes, S. / Wesolowski, R. / Schutz, A. / Grohmann, M. / Alenina, N. / Pleimes, D. / Mallow, K. / Neuenschwander, M. / Gogolin, A. / Weise, M. / Pfeifer, J. / Ziebart, N. / Heinemann, U. / von Kries, J.P. / Nazare, M. / Bader, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7zii.cif.gz | 100.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7zii.ent.gz | 58.8 KB | Display | PDB format |
PDBx/mmJSON format | 7zii.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/zi/7zii ftp://data.pdbj.org/pub/pdb/validation_reports/zi/7zii | HTTPS FTP |
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-Related structure data
Related structure data | 7zifC 7zigC 7zihC 7zijC 7zikC 1mlwS 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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Unit cell |
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-Components
#1: Protein | Mass: 37424.602 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: catalytic domain of human TPH1 / Source: (gene. exp.) Homo sapiens (human) / Gene: TPH1, TPH, TPRH, TRPH / Production host: Escherichia coli (E. coli) / References: UniProt: P17752, tryptophan 5-monooxygenase |
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#2: Chemical | ChemComp-FE / |
#3: Chemical | ChemComp-IVQ / |
#4: Chemical | ChemComp-GOL / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.14 Å3/Da / Density % sol: 42.45 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, sitting drop / Details: 20% w/v PEG 3350, 200 mM potassium formate pH 7.3 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 19, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.628→29.5515963785 Å / Num. obs: 39546 / % possible obs: 99.66 % / Redundancy: 4.5 % / Biso Wilson estimate: 17.8251303948 Å2 / Rmerge(I) obs: 0.0669 / Net I/σ(I): 14.71 |
Reflection shell | Resolution: 1.63→1.69 Å / Rmerge(I) obs: 0.7235 / Num. unique obs: 3859 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1mlw Resolution: 1.62800050605→29.5515963785 Å / SU ML: 0.169431605722 / Cross valid method: FREE R-VALUE / σ(F): 1.3544379811 / Phase error: 20.1215586376
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 25.8363252539 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.62800050605→29.5515963785 Å
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Refine LS restraints |
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LS refinement shell |
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