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- PDB-1cya: NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND C... -

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Entry
Database: PDB / ID: 1cya
TitleNMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
ComponentsCYCLOSPORIN ACiclosporin
KeywordsIMMUNOSUPPRESSANT / CYCLOSPORIN A
Function / homologyCyclosporin A / :
Function and homology information
Biological speciesTOLYPOCLADIUM INFLATUM (fungus)
MethodSOLUTION NMR
Model type detailsMINIMIZED AVERAGE
AuthorsFesik, S.W.
Citation
Journal: Biochemistry / Year: 1991
Title: NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Authors: Fesik, S.W. / Gampe, R.T. / Eaton, H.L. / Gemmecker, G. / Olejniczak, E.T. / Neri, P. / Holzman, T.F. / Egan, D.A. / Edalji, R.
#1: Journal: J.Am.Chem.Soc. / Year: 1991
Title: Identification of Solvent-Exposed Regions of Enzyme-Bound Ligands by Nuclear Magnetic Resonance
Authors: Fesik, S.W. / Gemmecker, G. / Olejniczak, E.T. / Petros, A.M.
#2: Journal: FEBS Lett. / Year: 1991
Title: 1H, 13C and 15N Backbone Assignments of Cyclophilin When Bound to Cyclosporin a (Csa) and Preliminary Structural Characterization of the Csa Binding Site
Authors: Neri, P. / Meadows, R. / Gemmecker, G. / Olejniczak, E. / Nettesheim, D. / Logan, T. / Simmer, R. / Helfrich, R. / Holzman, T. / Severin, J. / Fesik, S.
History
DepositionFeb 24, 1992-
Revision 1.0Jan 31, 1994Provider: repository / Type: Initial release
Revision 1.1Jun 14, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jul 27, 2011Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Non-polymer description / Structure summary
Revision 1.4Dec 12, 2012Group: Other

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: CYCLOSPORIN A


Theoretical massNumber of molelcules
Total (without water)1,2211
Polymers1,2211
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Atom site foot note1: RESIDUE ALA 8 IS A D-ALANINE.
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)1 / -
Representative

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Components

#1: Protein/peptide CYCLOSPORIN A / Ciclosporin / CYCLOSPORINE / CICLOSPORIN / CICLOSPORINE / Ciclosporin


Type: Cyclic peptide / Class: ImmunosuppressantImmunosuppressive drug / Mass: 1220.625 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. CYCLIZATION IS ACHIEVED BY LINKING THE N- AND THE C- TERMINI.
Source: (synth.) TOLYPOCLADIUM INFLATUM (fungus) / References: NOR: NOR00033, Cyclosporin A
Compound detailsCYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. HERE, CYCLOSPORIN A IS REPRESENTED BY THE SEQUENCE (SEQRES)

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR

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Sample preparation

Crystal grow
*PLUS
Method: other / Details: NMR

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Processing

Software
NameClassification
X-PLORmodel building
X-PLORrefinement
X-PLORphasing
NMR softwareName: DSPACE, X-PLOR / Developer: HARE RESEARCH INC. (DSPACE), BRUNGER (X-PLOR) / Classification: refinement
NMR ensembleConformers submitted total number: 1

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