Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations

The addition of three N-terminal histidines to β-lactamase inhibitor protein was shown experimentally to increase its binding potency to an Au(111) surface substantially but the binding mechanism was not resolved. Here, we propose a complete adsorption mechanism for this fusion protein by means of a...

Full description

Saved in:
Bibliographic Details
Main Authors: Özboyacı, Musa (Author) , Kokh, Daria B. (Author) , Wade, Rebecca C. (Author)
Format: Article (Journal)
Language:English
Published: 21 Mar 2016
In: Physical chemistry, chemical physics
Year: 2016, Volume: 18, Issue: 15, Pages: 10191-10200
ISSN:1463-9084
DOI:10.1039/C6CP00201C
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/C6CP00201C
Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00201c
Get full text
Author Notes:M. Ozboyaci, D.B. Kokh and R.C. Wade

MARC

LEADER 00000caa a2200000 c 4500
001 174528043X
003 DE-627
005 20230426074250.0
007 cr uuu---uuuuu
008 210122s2016 xx |||||o 00| ||eng c
024 7 |a 10.1039/C6CP00201C  |2 doi 
035 |a (DE-627)174528043X 
035 |a (DE-599)KXP174528043X 
035 |a (OCoLC)1341389207 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 30  |2 sdnb 
100 1 |a Özboyacı, Musa  |e VerfasserIn  |0 (DE-588)1103709720  |0 (DE-627)861507355  |0 (DE-576)47075415X  |4 aut 
245 1 0 |a Three steps to gold  |b mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations  |c M. Ozboyaci, D.B. Kokh and R.C. Wade 
264 1 |c 21 Mar 2016 
300 |a 10 
336 |a Text  |b txt  |2 rdacontent 
337 |a Computermedien  |b c  |2 rdamedia 
338 |a Online-Ressource  |b cr  |2 rdacarrier 
500 |a Gesehen am 22.01.2021 
520 |a The addition of three N-terminal histidines to β-lactamase inhibitor protein was shown experimentally to increase its binding potency to an Au(111) surface substantially but the binding mechanism was not resolved. Here, we propose a complete adsorption mechanism for this fusion protein by means of a multi-scale simulation approach and free energy calculations. We find that adsorption is a three-step process: (i) recognition of the surface predominantly by the histidine fusion peptide and formation of an encounter complex facilitated by a reduced dielectric screening of water in the interfacial region, (ii) adsorption of the protein on the surface and adoption of a specific binding orientation, and (iii) adaptation of the protein structure on the metal surface accompanied by induced fit. We anticipate that the mechanistic features of protein adsorption to an Au(111) surface revealed here can be extended to other inorganic surfaces and proteins and will therefore aid the design of specific protein-surface interactions. 
700 1 |a Kokh, Daria B.  |e VerfasserIn  |0 (DE-588)1150707844  |0 (DE-627)1010913387  |0 (DE-576)497188945  |4 aut 
700 1 |a Wade, Rebecca C.  |e VerfasserIn  |0 (DE-588)102801774X  |0 (DE-627)730136000  |0 (DE-576)276591402  |4 aut 
773 0 8 |i Enthalten in  |t Physical chemistry, chemical physics  |d Cambridge : RSC Publ., 1999  |g 18(2016), 15, Seite 10191-10200  |h Online-Ressource  |w (DE-627)270125175  |w (DE-600)1476244-4  |w (DE-576)080160328  |x 1463-9084  |7 nnas  |a Three steps to gold mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations 
773 1 8 |g volume:18  |g year:2016  |g number:15  |g pages:10191-10200  |g extent:10  |a Three steps to gold mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations 
856 4 0 |u https://doi.org/10.1039/C6CP00201C  |x Verlag  |x Resolving-System  |z lizenzpflichtig  |3 Volltext 
856 4 0 |u https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00201c  |x Verlag  |z lizenzpflichtig  |3 Volltext 
951 |a AR 
992 |a 20210122 
993 |a Article 
994 |a 2016 
998 |g 102801774X  |a Wade, Rebecca C.  |m 102801774X:Wade, Rebecca C.  |d 140000  |e 140000PW102801774X  |k 0/140000/  |p 3  |y j 
998 |g 1150707844  |a Kokh, Daria B.  |m 1150707844:Kokh, Daria B.  |p 2 
998 |g 1103709720  |a Özboyacı, Musa  |m 1103709720:Özboyacı, Musa  |p 1  |x j 
999 |a KXP-PPN174528043X  |e 3840920094 
BIB |a Y 
SER |a journal 
JSO |a {"relHost":[{"title":[{"title_sort":"Physical chemistry, chemical physics","subtitle":"PCCP ; a journal of European chemical societies","title":"Physical chemistry, chemical physics"}],"type":{"media":"Online-Ressource","bibl":"periodical"},"corporate":[{"display":"Royal Society of Chemistry","role":"isb"}],"language":["eng"],"physDesc":[{"extent":"Online-Ressource"}],"id":{"eki":["270125175"],"issn":["1463-9084"],"zdb":["1476244-4"]},"origin":[{"dateIssuedDisp":"1999-","dateIssuedKey":"1999","publisher":"RSC Publ.","publisherPlace":"Cambridge"}],"name":{"displayForm":["RSC, Royal Society of Chemistry"]},"recId":"270125175","disp":"Three steps to gold mechanism of protein adsorption revealed by Brownian and molecular dynamics simulationsPhysical chemistry, chemical physics","note":["Gesehen am 20.02.24"],"titleAlt":[{"title":"PCCP"}],"pubHistory":["1.1999 -"],"part":{"volume":"18","pages":"10191-10200","text":"18(2016), 15, Seite 10191-10200","extent":"10","year":"2016","issue":"15"}}],"note":["Gesehen am 22.01.2021"],"id":{"doi":["10.1039/C6CP00201C"],"eki":["174528043X"]},"origin":[{"dateIssuedDisp":"21 Mar 2016","dateIssuedKey":"2016"}],"name":{"displayForm":["M. Ozboyaci, D.B. Kokh and R.C. Wade"]},"recId":"174528043X","person":[{"display":"Özboyacı, Musa","family":"Özboyacı","given":"Musa","role":"aut"},{"family":"Kokh","given":"Daria B.","role":"aut","display":"Kokh, Daria B."},{"family":"Wade","role":"aut","given":"Rebecca C.","display":"Wade, Rebecca C."}],"title":[{"subtitle":"mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations","title":"Three steps to gold","title_sort":"Three steps to gold"}],"language":["eng"],"physDesc":[{"extent":"10 S."}],"type":{"media":"Online-Ressource","bibl":"article-journal"}} 
SRT |a OEZBOYACIMTHREESTEPS2120