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Table 1 The 40 peptides studied in this work

From: Prediction of structural stability of short beta-hairpin peptides by molecular dynamics and knowledge-based potentials

Peptide Name A Peptide ID B Peptide SequenceC Template (PDB)D SubstitutionsE
TrpZip     
TrpZip1 T1 S-W TW-EGNK-W TW-K 1LE0 None
TrpZip2 T2 S-W TW-ENGK-W TW-K 1LE1 None
TrpZip3 T3 S-W TW-EpNK-W TW-K 1LE0 G6→D-proline
TrpZip4 T4 GEW TWDDATKTW TW TE 1LE3 None
TrpZip5 T5 GEW TYDDATKT FTW TE 1LE3 W5→ Y
     W12→ F
TrpZip6 T6 GEW TWDDATKTW TVTE 1LE3 W14→V
TrpZip7 T7 GEW VWDDATKTW HW TE 1LE3 T4→ V
     T13→H
TrpZip8 T8 GEW HWDDATKTW VW TE 1LE3 T4→H
     T13→V
TrpZip9 T9 GEW VWDDATKTW VW TE 1LE3 T4→V
     T13→V
BhpW     
TT B1 C TWEGNKL TC 1N09 None
HT B2 C HWEGNKL TC 1N09 T2→H
TH B3 C TWEGNKL HC 1N09 T9→H
LT B4 C LWEGNKL TC 1N09 T2→L
TL B5 C TWEGNKL LC 1N09 T9→L
VT B6 C VWEGNKL TC 1N09 T2→V
TV B7 C TWEGNKL VC 1N09 T9→V
VH B8 C VWEGNKL HC 1N0D None
HV B9 C HWEGNKL VC 1N0C None
TW B10 C TWEGNKL WC 1N09 T9→W
FT B11 C WFEGNKL TC 1N09 T2→ W
     W3→F
TF B12 C TWEGNKL FC 1N09 T9→F
TI B13 C TWEGNKL IC 1N09 T9→I
     T13→V
BHKE/MBH     
BHKE M1 RGK ITVNG KTYEGR 1J4M W4→ I
     Y6→V
     I9→K
MBH6 M2 RGK WTPNG HTDEGR   Y6→ P
     I9→H
MBH8 M3 RGK WTYNG HTDEGR   I9→H
     Y11→D
     I9→H
MBH10 M4 RGK WTDNG ITYEGR   Y6→D
MBH12 M5 RGK WTYNG ITYEGR   None
MBH20 M6 RGK YTPNG ITDEGR   W4→Y
     Y6→ P
     Y11→D
MBH21 M7 RGK YTYNG ITDEGR   W4→Y
     Y11→D
MBH28 M8 RGK YTDNG ITYEGR   W4→Y
     Y6→D
MBH36 M9 RGKYTYNGNTYEGR   Y6→D
     I9→N
EPO     
EPO3 E1 SC HFGPLGW VCK 1KVG None
EPO4 E2 SC RAQPLGW LCK   H3→R
     F4→ A
EPO8 E3 SC HFGPLGW LCK   V10→L
EPO9 E4 SC RAGPLGW LCK   V10→L
     H3→ R
     F4→A
EPO11 E5 SC HAGPLGW LCK   F4→A
     V10→L
EPO12 E6 SC RFGPLGW LCK   H3→ R
     V10→L
EPO14 E7 SC HAGPLGW VCK   F4→A
EPO16 E8 SC RAGPLGW VCK   H3→R
     F4→A
EPO21 E9 SC RFGPLGW VCK   H3→R
  1. Columns are as follows: A – Peptide name in the literature [14-19]. B – Peptide ID in figures 3-5. C – Amino acid sequence. Bold letters indicate invariant residues, p = D-proline. D – Protein Data Bank (PDB) [50] code of the NMR structures used as a template. For each NMR ensemble the first structure was employed. E. The amino acid substitutions applied on the templates in order to prepare the peptide models.