[English] 日本語
Yorodumi- PDB-1i9o: CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1i9o | ||||||
---|---|---|---|---|---|---|---|
Title | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE | ||||||
Components | CARBONIC ANHYDRASE II | ||||||
Keywords | LYASE / Human Carbonic Anhydrase II / 4-(aminosulfonyl)-N-[(2 / 3 / 4-trifluorophenyl)methyl]-benzamide | ||||||
Function / homology | Function and homology information positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase / cyanamide hydratase activity / regulation of chloride transport / arylesterase activity / Reversible hydration of carbon dioxide / angiotensin-activated signaling pathway ...positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase / cyanamide hydratase activity / regulation of chloride transport / arylesterase activity / Reversible hydration of carbon dioxide / angiotensin-activated signaling pathway / positive regulation of synaptic transmission, GABAergic / morphogenesis of an epithelium / regulation of intracellular pH / carbonic anhydrase / carbonate dehydratase activity / carbon dioxide transport / Erythrocytes take up oxygen and release carbon dioxide / Erythrocytes take up carbon dioxide and release oxygen / neuron cellular homeostasis / one-carbon metabolic process / apical part of cell / myelin sheath / extracellular exosome / zinc ion binding / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / FOURIER SYNTHESIS / Resolution: 1.86 Å | ||||||
Authors | Kim, C.-Y. / Chandra, P.P. / Jain, A. / Christianson, D.W. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2001 Title: Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II. Authors: Kim, C.Y. / Chandra, P.P. / Jain, A. / Christianson, D.W. | ||||||
History |
| ||||||
Remark 999 | SEQUENCE THE RESIDUE NUMBERING IS NOT SEQUENTIAL. RESIDUE 125 IS COVALENTLY BOUND TO RESIDUE 127. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 1i9o.cif.gz | 68.5 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb1i9o.ent.gz | 49.4 KB | Display | PDB format |
PDBx/mmJSON format | 1i9o.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1i9o_validation.pdf.gz | 494.3 KB | Display | wwPDB validaton report |
---|---|---|---|---|
Full document | 1i9o_full_validation.pdf.gz | 503.1 KB | Display | |
Data in XML | 1i9o_validation.xml.gz | 8.3 KB | Display | |
Data in CIF | 1i9o_validation.cif.gz | 12.2 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/i9/1i9o ftp://data.pdbj.org/pub/pdb/validation_reports/i9/1i9o | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-Components
#1: Protein | Mass: 29109.820 Da / Num. of mol.: 1 / Mutation: F131V Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli) / References: UniProt: P00918, carbonic anhydrase | ||
---|---|---|---|
#2: Chemical | ChemComp-ZN / | ||
#3: Chemical | ChemComp-HG / | ||
#4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.21 Å3/Da / Density % sol: 44.45 % | ||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: methyl mercuric acetate, tris-sulfate, ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K | ||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 4 ℃ | ||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Diffraction | Mean temperature: 298 K |
---|---|
Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.54 Å |
Detector | Type: RIGAKU RAXIS IIC / Detector: IMAGE PLATE / Date: Aug 3, 2000 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 1.86→20 Å / Num. all: 21403 / Num. obs: 18450 / % possible obs: 91.5 % / Observed criterion σ(I): 2 / Redundancy: 5.27 % / Biso Wilson estimate: 15.3 Å2 / Rmerge(I) obs: 0.054 / Net I/σ(I): 18.4 |
Reflection | *PLUS Num. obs: 21403 / Num. measured all: 112884 |
-Processing
Software |
| ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 1.86→20 Å / σ(I): 2
| ||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.86→20 Å
| ||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||
Software | *PLUS Name: X-PLOR / Classification: refinement | ||||||||||||||||||
Refinement | *PLUS Lowest resolution: 20 Å / Num. reflection Rfree: 942 / Rfactor obs: 0.212 | ||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||
Refine LS restraints | *PLUS
|