JenaLib: 3D Structures of Peptaibols (Table of Geometrical Bending Parameters)

Three-Dimensional Structures of Peptaibols

Analysis of the Peptaibol Bending Geometry
Table of Geometrical Bending Parameters. ^a)

Peptaibol: Database code	Sequence length	Straight N-terminus	Bend angle [literature data are given in squared brackets ; click on the angle to get the reference] b)	Maximum displacement / Maximum perpendicular distance ^c)	Ca-Ca distance between first and last residue
Alamethicin: 1AMT chain A chain B chain C	20	- Aib1-Gly11 Aib1-Leu12 Aib1-Aib8	- 22°-26° [33°] 17°-21°	- 28.3 Å / 5.6 Å 28.3 Å / 4.5 Å 28.7 Å / 1.9 Å	- 30.0 Å 30.0 Å 30.4 Å
Ampullosporin A	15	Trp1-Aib10	53° - 64°	18.5 Å / 5.0 Å	20.2 Å
Antiamoebin I: 1JOH chain A chain B ^d)	16	- Phe1-Leu7	- 40° - 49° [56°]	- 22.1 Å / 8.6 Å	- 24.4 Å 24.5 Å
Antiamoebin I: FEJQOA	16	Phe1-Leu7	39° - 48°	22.2 Å / 8.2 Å	24.3 Å
Chrysospermin C: 1EE7	19	Phe1-Aib10	40° - 42° [38°]	23.3 Å / 8.1 Å	25.3 Å
Trichotoxin A50E: 1M24 chain A chain B	18	- Aib1-Aib10 Aib1-Aib10	- 34° - 36° [8°] 32° - 34° [10°]	- 25.0 Å / 6.3 Å 24.7 Å / 5.8 Å	- 27.1 Å 26.9 Å
Zervamicin IIB: 1DLZ ^e) model 17 model 15 model 6	16	Trp1-Aib7	- 51° - 53° [47°] 44° - 46° 35° - 37°	- 19.0 Å / 8.8 Å 20.0 Å / 7.6 Å 20.4 Å / 6.9 Å	- 20.2 Å 20.8 Å 21.5 Å
Zervamicin IIB: 1IH9 ^e) model 4 model 13 model 20	16	Trp1-Aib7	- 24° - 26° [23°] 17° - 19° 11°- 13°	- 21.4 Å / 4.8 Å 21.9 Å / 3.8 Å 22.0 Å / 2.8 Å	- 22.7 Å 23.1 Å 23.3 Å
Leu1-Zervamicin: KIYPUD	16	Leu1-Aib7	31° - 39° [36°]	23.7 Å / 6.7 Å	24.7 Å

^a) The bending angles were manually determined from the 2D bending graphs using the following base point pairs for the definition of the straight N-terminal parts:

1AMT_A (15/16-19/20); 1AMT_B (15/16-19/20);
Ampullosporin A (13/14-14/15; 12/13-14/15; 12/13-13/14);
1JOH_A (12/13- 13/14; 9/10-15/16);
1EE7 (12/13-18/19);
FEJQOA (10/11-14/15; 12/13-14/15);
1M24_A (12/13-16/17); 1M24_B (12/13-16/17);
1DLZ (11/12-15/16);
1IH9 (8,9-15/16);
KIYPUD (10/11-12/13; 10/11-14/15).
In some cases more than one base point pairs have been used. It was assumed that the accuracy of bending angle determination for one base point pair is ±1º. The bending angles for 1AMT and KIYPUD are not taken from the original structure papers but from a paper by Snook et al.

^b) In some cases the literature data were not directly taken form the correspoding structure paper but from Snook et al., Structure 1998, 6, 783-792, where bending angles for several structures are compiled.

^c) In all cases the maximum perpenedicular distances and displacements were found for the C-termini.

^d) For chain B of 1JOH no straight-line axis could be determined.

^e) For the NMR structures 1IH9 and 1DLZ with 20 models the data for the most and least strongly bent models as well as of the model shown in 2D bending summary graph are given. The straight N-terminal part is identical for all models.

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