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Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation.
Authors
Ruedisser, S.H., Matabaro, E., Sonderegger, L., Guentert, P., Kuenzler, M., Gossert, A.D.
Assembly
CYCLOSPORIN A
Entity
1. CYCLOSPORIN A (polymer, Thiol state: not present), 12 monomers, 1336.745 Da Detail

WXIXXXXXXV XX


Formula weight
1336.745 Da
Source organism
Omphalotus olearius
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, spectral_peak_list
Chemcal Shifts
1H: 93 assignments Detail
IDEntity IDSeq IDComp IDAtom IDAtom typeValVal errAmbig. code
111TRPHAH5.2290.0001
211TRPHB2H3.2550.0002
311TRPHB3H3.1140.0002
411TRPHD1H7.1410.0001
511TRPHE1H10.3280.0001
611TRPHE3H7.6620.0001
711TRPHZ2H7.3510.0001
811TRPHZ3H7.0520.0001
911TRPHH2H7.1190.0001
1012MVAHAH4.0960.0001
1112MVAHBH2.1250.0001
1212MVAHG11H0.7140.0002
1312MVAHG12H0.7140.0002
1412MVAHG13H0.7140.0002
1512MVAHG21H0.3870.0002
1612MVAHG22H0.3870.0002
1712MVAHG23H0.3870.0002
1812MVAHN1H2.8370.0001
1912MVAHN2H2.8370.0001
2012MVAHN3H2.8370.0001
2113ILEHAH4.6530.0001
2213ILEHBH2.0660.0001
2313ILEHG12H1.4810.0002
2413ILEHG21H0.8630.0001
2513ILEHG22H0.8630.0001
2613ILEHG23H0.8630.0001
2713ILEHD11H0.8160.0001
2813ILEHD12H0.8160.0001
2913ILEHD13H0.8160.0001
3014MVAHAH5.1780.0001
3114MVAHBH2.3050.0001
3214MVAHG11H0.7550.0002
3314MVAHG12H0.7550.0002
3414MVAHG13H0.7550.0002
3514MVAHG21H0.9040.0002
3614MVAHG22H0.9040.0002
3714MVAHG23H0.9040.0002
3814MVAHN1H3.0980.0001
3914MVAHN2H3.0980.0001
4014MVAHN3H3.0980.0001
4115MVAHAH5.1660.0001
4215MVAHBH2.2250.0001
4315MVAHN1H2.8960.0001
4415MVAHN2H2.8960.0001
4515MVAHN3H2.8960.0001
4616SARHA2H4.8270.0002
4716SARHA3H3.6920.0002
4816SARHN1H3.0550.0001
4916SARHN2H3.0550.0001
5016SARHN3H3.0550.0001
5117MVAHAH5.0670.0001
5217MVAHBH2.3240.0001
5317MVAHG11H0.8080.0002
5417MVAHG12H0.8080.0002
5517MVAHG13H0.8080.0002
5617MVAHG21H0.9100.0002
5717MVAHG22H0.9100.0002
5817MVAHG23H0.9100.0002
5917MVAHN1H2.8990.0001
6017MVAHN2H2.8990.0001
6117MVAHN3H2.8990.0001
6218IMLHAH5.1040.0001
6318IMLHBH2.1270.0001
6418IMLHD12H0.8660.0001
6518IMLHG12H1.2850.0002
6618IMLHG22H0.9170.0001
6718IMLHN1H2.7780.0001
6818IMLHN2H2.7780.0001
6918IMLHN3H2.7780.0001
7019SARHA2H3.5150.0002
7119SARHA3H4.6450.0002
7219SARHN1H3.0010.0001
7319SARHN2H3.0010.0001
7419SARHN3H3.0010.0001
75110VALHAH4.6390.0001
76110VALHBH1.9830.0001
77110VALHG11H0.9800.0002
78110VALHG12H0.9800.0002
79110VALHG13H0.9800.0002
80110VALHG21H0.9070.0002
81110VALHG22H0.9070.0002
82110VALHG23H0.9070.0002
83111IMLHAH5.1680.0001
84111IMLHBH2.0730.0001
85111IMLHG12H2.0730.0002
86111IMLHN1H3.1070.0001
87111IMLHN2H3.1070.0001
88111IMLHN3H3.1070.0001
89112SARHA2H3.5280.0002
90112SARHA3H4.4520.0002
91112SARHN1H2.8460.0001
92112SARHN2H2.8460.0001
93112SARHN3H2.8460.0001

Release date
2023-12-11
Citation
Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability
Rudisser, S.H., Matabaro, E., Sonderegger, L., Guntert, P., Kunzler, M., Gossert, A.D.
J. Am. Chem. Soc. (2023), 145, 27601-27615, PubMed 38062770 , DOI 10.1021/jacs.3c09367 ,
Experiments performed 3 experiments Detail
Chemical shift validation 3 contents Detail
Keywords exact NOEs, UNKNOWN FUNCTION, cell-permeability, cyclic peptide