B: CYCLOSPORIN A F: CYCLOSPORIN A K: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A L: CYCLOSPORIN A M: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A O: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A P: CYCLOSPORIN A Q: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A R: CYCLOSPORIN A S: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
B: CYCLOSPORIN A F: CYCLOSPORIN A K: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A L: CYCLOSPORIN A M: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A O: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A P: CYCLOSPORIN A Q: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A R: CYCLOSPORIN A S: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
B: CYCLOSPORIN A F: CYCLOSPORIN A K: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A L: CYCLOSPORIN A M: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A O: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A P: CYCLOSPORIN A Q: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A R: CYCLOSPORIN A S: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Type: Cyclic peptide / Class: Immunosuppressant / Mass: 1220.625 Da / Num. of mol.: 5 / 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
#2: Protein
PEPTIDYL-PROLYLCIS-TRANSISOMERASEA / PPIASE A / ROTAMASE A / CYCLOPHILIN A / CYCLOSPORIN A-BINDING PROTEIN / CYPA
Mass: 18077.531 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P62937, peptidylprolyl isomerase
Mass: 18.015 Da / Num. of mol.: 497 / Source method: isolated from a natural source / Formula: H2O
Compound details
CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. HERE, CYCLOSPORIN A IS REPRESENTED BY THE SEQUENCE (SEQRES) ...CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. HERE, CYCLOSPORIN A IS REPRESENTED BY THE SEQUENCE (SEQRES) GROUP: 1 NAME: CYCLOSPORIN A CHAIN: B, F, L, P, R COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 11 DESCRIPTION: CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. CYCLIZATION IS ACHIEVED BY LINKING THE N- AND THE C- TERMINI.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 3.7 Å3/Da / Density % sol: 66.77 % / Description: NONE
Method to determine structure: OTHER Starting model: NONE Resolution: 2.41→61.27 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.881 / SU B: 7.077 / SU ML: 0.166 / Cross valid method: THROUGHOUT / ESU R: 0.27 / ESU R Free: 0.236 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26363
2928
5.1 %
RANDOM
Rwork
0.20629
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obs
0.20917
54725
99.38 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK