The Structure of Small Protonated Peptides Containing Arginine and the Effect of Hydration
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1 The Structure of Small Protonated Peptides Containing Arginine and the Effect of Hydration Thomas Wyttenbach, Denfeng Liu, Perdita Barran, Michael T. Bowers University of California, Santa Barbara Vicki Wysocki, Linda Breci University of Arizona, Tucson, AZ Bela Paizs German Cancer Research Center, Heidelberg, Germany
2 Background Building accurate computer models for protein identification from MS/MS data requires knowledge of fragmentation mechanisms. Is the structure/conformation related to fragmentation pattern/mechanism? Does H/D exchange give information on peptide structure/conformation? Can H/D exchange and ion mobility data be structurally correlated?
3 Approach Look at several series of peptides where important groups are systematically varied. btain H/D exchange ion mobility hydration energy detailed ab initio/dft data. Example series: RAAAA, AARAA, AAAAR This talk: AARAA.
4 AARAA zwitterion / salt bridge 2N H 2 N different residue + H 2 N 2 DvsL H H H 3 N +
5 AARAA blocked termini 2N H 2 N different residue + H 2 N 2 DvsL H H
6 H/D exchange in the Ion Trap MH + MD + Relative Intensity MH + H/D m/z
7 MH + 3 fast exchanges AARAA H 2 N HN H N H Relative Intensity H 2 N MH + MH H 75 AARAA--CH 3 75 acetyl-aaraa m/z
8 AARAA: AARAA-Me: Ac-AARAA: H/D exchange No H/D exchange No H/D exchange Both termini involved in (AARAA)H + H/D exchange Is (AARAA)H + a salt bridge???
9 Relay Mechanism for H/D exchange with D 2 H + D D H Campbell, Rodgers, Marzluff, Beauchamp, JACS, 1995,
10 Relay Mechanism for H/D exchange with D 2 D + H H D Campbell, Rodgers, Marzluff, Beauchamp, JACS, 1995, Happy Birthday!!!
11 Relay mechanism involving salt bridge H H N H D D
12 Ion mobility method ESI Ion Source Ion Funnel Drift Cell MS Detector E in 1 5 torr He Drift cell out
13 Experimental cross sections Cross Section (Å 2 ) AARAA AARAA-Me Ac-AARAA
14 Experiment: drift time ion mobility experimental cross section Calculation: model structures calculated cross section Molecular modeling: AMBER
15 (AARAA)H + Lowest energy structure (AMBER) Charge solvation open Zwitterion (salt bridge) compact
16 170 Cross sections 165 Cross Section (Å 2 ) Experiment Calculation: Charge Solvation AARAA AARAA-Me Ac-AARAA Calculation: Salt Bridge
17 H/D-exchange ( ): salt bridge (?) (AARAA)H + + H 2 Ion mobility ( ): no salt bridge (AARAA)H +
18 Calculations MM scan / DFT optimization B3LYP/6-31+G(d,p) Structure Charge solvation Energy (kcal/mol) (AARAA)H + (AARAA)H + + H (AARAA)H + aq Zwitterion ( 3+ ) Zwitterion (>C=H + ) 10.9
19 Charge solvation (AARAA)H + σ = 151 Å 2 Salt bridge σ = 137 Å 2 Experiment: σ = 145 Å 2
20 (AARAA)H + H 2 global minimum (charge solvation) H 2
21 Zwitterion (+5 kcal/mol) (AARAA)H + H 2 set up for H/D exchange relay mechanism C-terminus N-terminus
22 Transition state (AARAA)H + H 2 C-terminus N-terminus
23 Charge solvation (AARAA)H + H 2 C-terminus N-terminus
24 Transition state (AARAA)H + H 2 C-terminus N-terminus
25 Zwitterion (AARAA)H + H 2 C-terminus N-terminus
26 MH + 3 fast exchanges AARAA H 2 N HN H N H Relative Intensity H 2 N MH + MH H 75 AARAA--CH 3 75 acetyl-aaraa m/z
27 (AARAA)H + + D 2 (AARAA)D + + HD Relay mechanism ZW ZW TS CS 11 kcal/mol 2 kcal/mol CS (AARAA)H + D 2 B3LYP/6-31+G(d,p)
28 (AARAA)H + + D 2 (AARAA)D + + HD 5 kcal/mol Relay mechanism ZW ZW TS CS 11 kcal/mol 2 kcal/mol CS (AARAA)H + D 2 B3LYP/6-31+G(d,p)
29 Ion mobility instrumentation: Hydration under equilibrium conditions ESI Ion Source Ion Funnel Drift Cell MS Detector M + in E 1 2 torr H 2 Drift cell M + (H 2 ) n out
30 Mass spectrum MH + + n H 2 AARAA n=0 MH + (H 2 ) n torr H K m/z
31 Mass spectra a) AARAA MH + + n H n=0 MH + (H 2 ) n torr H K b) AARAA-Me m/z
32 Experimental Hº and Sº values MH + (H 2 ) n 1 + H 2 MH + (H 2 ) n M n Hº Sº (kcal/mol) (cal/mol/k) AARAA ± ± Ac-AARAA AARAA-Me
33 Water binding energy (AARAA)H + H 2 Theory ( ): 8.9 kcal/mol ( ) Experiment ( ): 10.2 kcal/mol after BSSE and ZPE correction
34 Summary H/D-exchange: (AARAA)H + salt bridge? Ion mobility: (AARAA)H + no salt bridge Theory: no salt bridge for (AARAA)H + low TS for H/D-exchange for all 3 N-terminus hydrogens from salt bridge form no exchange possible for blocked termini since TS for proton transfer to >C= groups high in energy H 2 stabilizes (AARAA)H + salt bridge more than charge solvation
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