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- PDB-1epp: ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-1... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1epp | ||||||
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Title | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA) | ||||||
![]() | ENDOTHIAPEPSIN | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / ACID PROTEINASE | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() | ||||||
![]() | Wallace, B.A. / Cooper, J.B. / Blundell, T.L. | ||||||
![]() | ![]() Title: Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors. Authors: Lunney, E.A. / Hamilton, H.W. / Hodges, J.C. / Kaltenbronn, J.S. / Repine, J.T. / Badasso, M. / Cooper, J.B. / Dealwis, C. / Wallace, B.A. / Lowther, W.T. #1: ![]() Title: A Structural Comparison of 21 Inhibitor Complexes of the Aspartic Proteinase from Endothia Parasitica Authors: Bailey, D. / Cooper, J.B. #2: ![]() Title: The 3D Structure at 2 Angstroms Resolution of Endothiapepsin Authors: Blundell, T.L. / Jenkins, J. / Sewell, B.T. / Pearl, L.H. / Cooper, J.B. / Tickle, I.J. / Veerapandian, B. / Wood, S.P. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 74.2 KB | Display | ![]() |
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PDB format | ![]() | 57 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Atom site foot note | 1: CIS PROLINE - PRO E 23 / 2: CIS PROLINE - PRO E 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, endothiapepsin | ||||||||
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#2: Chemical | #3: Chemical | ChemComp-1Z1 / | ![]() References: N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1R,2R)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-6-[(methylcarbamothioyl)ammonio]-L-norleucinamide #4: Water | ChemComp-HOH / | Nonpolymer details | THE INHIBITOR HAS A K(I) OF 69 NM FOR ENDOTHIAPE | Sequence details | RESIDUES 63A, 80A, 134A, 184A, 203A, 204A, 238A, 282A, 282B, AND 319A IN CHAIN E ARE INSERTIONS ...RESIDUES 63A, 80A, 134A, 184A, 203A, 204A, 238A, 282A, 282B, AND 319A IN CHAIN E ARE INSERTIONS | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.05 Å3/Da / Density % sol: 40 % | |||||||||||||||||||||||||
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Crystal grow | *PLUS Method: unknown / 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: 1.9 Å / % possible obs: 90 % / Rmerge(I) obs: 0.077 |
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Processing
Software | Name: RESTRAIN / Classification: refinement | ||||||||||||
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Refinement | Resolution: 1.9→20 Å / σ(F): 0 Details: THE QUANTITY GIVEN IN THE TEMPERATURE FACTOR FIELD OF THE *ATOM* AND *HETATM* RECORDS BELOW IS U**2, WHICH IS THE MEAN-SQUARE AMPLITUDE OF ATOMIC VIBRATION. THE TEMPERATURE FACTOR, B, CAN BE ...Details: THE QUANTITY GIVEN IN THE TEMPERATURE FACTOR FIELD OF THE *ATOM* AND *HETATM* RECORDS BELOW IS U**2, WHICH IS THE MEAN-SQUARE AMPLITUDE OF ATOMIC VIBRATION. THE TEMPERATURE FACTOR, B, CAN BE DERIVED BY THE FOLLOWING RELATION: B = 8 * (PI)**2 * U**2.
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Refinement step | Cycle: LAST / Resolution: 1.9→20 Å
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Refine LS restraints |
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Software | *PLUS Name: RESTRAIN / Classification: refinement | ||||||||||||
Refinement | *PLUS Num. reflection all: 17899 / Rfactor all: 0.16 | ||||||||||||
Solvent computation | *PLUS | ||||||||||||
Displacement parameters | *PLUS |