- PDB-2i7u: Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle wi... -
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Open data
ID or keywords:
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Basic information
Entry
Database: PDB / ID: 2i7u
Title
Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets
Components
Four-alpha-helix bundle
Keywords
DE NOVO PROTEIN/LIGAND BINDING PROTEIN / ALPHA HELIX / HOMO DIMER / FOUR-ALPHA-HELIX BUNDLE / ANESTHETIC BINDING / DE NOVO PROTEIN-LIGAND BINDING PROTEIN COMPLEX
Function / homology
Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #1010 / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Helix non-globular / Special
Mass: 6877.092 Da / Num. of mol.: 2 / Source method: obtained synthetically Details: This protein is a designed water-soluble variant of the transmembrane domains of ion channel proteins. It contains a binding pocket for anesthetics.
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
3D 15N-separated NOESY
1
2
1
3D 13C-separated NOESY
1
3
1
HNCO
1
4
1
CBCA(CO)NH
1
5
1
HN(CA)CB
1
6
1
2D NOESY
1
7
1
HSQC
1
8
1
HNCA
1
9
1
HN(CO)CA
1
10
1
HBHA(CO)NH
1
11
1
HBHANH
1
12
1
R1Relaxation
1
13
1
R2Relaxation
1
14
1
HeteronuclearNOE
NMR details
Text: The structure was determined using standard 3D experiments and the program CYANA
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AVANCE
Bruker
AVANCE
800
1
Bruker AVANCE
Bruker
AVANCE
700
2
Bruker AVANCE
Bruker
AVANCE
600
3
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Processing
NMR software
Name
Version
Developer
Classification
TopSpin
1.3
Bruker
collection
NMRPipe
2.4Rev2006.095.11.35
Delaglio, F.
processing
Sparky
3.11
Goddard, TD; Kneller, DG
dataanalysis
CYANA
2.1
Guntert, P.
structuresolution
AutoAssign
2.2.0
H. Moseley; D. Zimmerman; C. Kulikowski; G. Montelione
dataanalysis
Monte
2.02
Hitchens, T.K.; Lukin, J.A.; Zhan, Y.; Rule, G.S.
dataanalysis
CYANA
2.1
Guntert, P.
refinement
Refinement
Method: torsion angle dynamics / Software ordinal: 1 Details: The structures are based on a total of 1118 restraints relative to the dimer, including 858 NOE-derived distance constraints, 180 dihedral angle restraints and 80 distance restraints from hydrogen bonds.
NMR representative
Selection criteria: the lowest target function
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 10
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