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- PDB-1eed: X-ray crystallographic analysis of inhibition of endothiapepsin b... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1eed | ||||||
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Title | X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors | ||||||
![]() | ENDOTHIAPEPSIN![]() | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / ![]() | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Blundell, T.L. / Frazao, C. / Cooper, J.B. | ||||||
![]() | ![]() Title: X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors. Authors: Cooper, J. / Quail, W. / Frazao, C. / Foundling, S.I. / Blundell, T.L. / Humblet, C. / Lunney, E.A. / Lowther, W.T. / Dunn, B.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 75.2 KB | Display | ![]() |
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PDB format | ![]() | 57.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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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Atom site foot note | 1: CIS PROLINE - PRO 23 / 2: CIS PROLINE - PRO 133 |
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Components
#1: Protein | ![]() Mass: 33813.855 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() References: UniProt: P11838, ![]() |
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#2: Chemical | ChemComp-0EO / (![]() ![]() ![]() References: (6R,7S,12R,13R,17R)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)- 4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid |
#3: Water | ChemComp-HOH / ![]() |
Nonpolymer details | THE INHIBITOR PD125754 EXTENDS FROM P4 TO P2'. THE INHIBITOR HAS A TERT-BUTYL OXY CARBONYL (BOG) AT ...THE INHIBITOR PD125754 EXTENDS FROM P4 TO P2'. THE INHIBITOR HAS A TERT-BUTYL OXY CARBONYL (BOG) AT P4, A PHE-GLY DIPEPTIDE HYDROXYETH |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.02 Å3/Da / Density % sol: 39.05 % | ||||||||||||||||||||||||
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Crystal grow![]() | *PLUS Method: unknown / Details: Moews, P., (1970) J. Mol. Biol., 54, 395. / PH range low: 6.3 / PH range high: 4.5 | ||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Radiation | Scattering type: x-ray |
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Radiation wavelength | Relative weight: 1 |
Reflection | *PLUS Highest resolution: 2 Å / Num. obs: 18024 / % possible obs: 99 % / Num. measured all: 88024 / Rmerge(I) obs: 0.095 |
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Processing
Software | Name: RESTRAIN / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Rfactor Rwork![]() Details: THE ATOMIC TEMPERATURE FACTORS IN THIS ENTRY ARE GIVEN AS U VALUES NOT B VALUES. B VALUES MAY BE CALCULATED BY THE THE FOLLOWING: BISO (BISO = 8 PI==2== UISO). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Highest resolution: 2 Å
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Refine LS restraints |
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Software | *PLUS Name: RESTRAIN / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 2 Å / Lowest resolution: 20 Å / Rfactor obs: 0.152 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |