RMN bio dyn 2305 - Fédération de Recherche Chimie … Départ d’une conformation aléatoire...
33
!"#$%"$#& &" ()*+,-.$& /&0 1#2"3-*&0 4+# 567 8*/#3 1+/-99+ :&*"#& /& ;-2%<-,-& !"#$%"$#+9&
-
Upload
hoangtuyen -
Category
Documents
-
view
220 -
download
5
Transcript of RMN bio dyn 2305 - Fédération de Recherche Chimie … Départ d’une conformation aléatoire...
!"#$%"$#&'&"'()*+,-.$&'/&0'1#2"3-*&0'4+#'567''
8*/#3'1+/-99+''
:&*"#&'/&';-2%<-,-&'!"#$%"$#+9&'
!"#$%"$#&'/&0'1#2"3-*&0'4+#'567'
!"#$"%&'()*+,$-#'./012*(2*34*5$*34*("*)()*6'7'"()**
4%86'2$')12*$/"1/#*+(*6,9!:;*<=>*!"#$"%&'()*+,$-#'./012*(2*?4*
@"/+(*AB>*+()*C#1"%'2()*(2*)16/012*D+(*6,%8E$206612*F*6$*)"#/8"/#(G*
62/39-0+=2*'&"'()*+,-.$&'
(&'9>3%<+*=992*'?'9+'!"#$%"$#&''
!"#"$%&#'()*+,) !"#"$%&#'()-&#./&.#".0)
,1213) 45(&"6/'()
78.9:";'()(/":"5#'() <6;:'()45%=#'()
4>9:"/'$'6&()/?5$5@.'()
<6;:'()45%=#'()
78.9:";')=598:"5#')#>(5=.':)
2#5'6&"A86()
!"#"+";6'A/) 786&"/&()
@"$H(*?*
@"$H(*=*
@"$H(*3*@"$H(*<*
@"$H(*I*
J/&7(2"$012*+/*217.#(*+(*812"#$'2"()*#$K2(7(2"*
%8E$206612* @LH%#'(28()*?4*
;12"#$'2"()*AB>*
$-#'./012)*BC,)BD7)
7:86";')***H@M<=.*!C*
1#2/$%=2*'/&0'4#2"3-*&0',+#.$3&0'
<6":E('()*+,)
!.#5F/"A86)
9')"#$H*
N(6*O6"#$012*
GH))IJ))+)
!#8=./A86)
@A%29-'
H#"6(K8#$"A86)!"#$%&'
H@M<=.*!C*
PBNQ*
BC,)BD7)
567'B('
;*;!"
;#" ;#"
;!" ;*>* >*
9* 9* 9* 9*R* R*
9* 9*9* 9*
A<* A3*
=#$L5M5NBO)
=$$L5M5NBO)=!$L5M5NBO)
5) 5NB)
78.9:";'()(/":"5#'()P6&#"Q#>(5=.)
78.9:";'()=598:"5#')(>@.'6A':()
C>8D#-E$=2*'!3.$&*=&99&'&*'567'B('F2,2*$%93+-#&'
+9!S9>*T'U'V<W*
+9>S9> T'U'V<W*
+9#S9> T'U'V<W*
C>8D#-E$=2*'!3.$&*=&99&'&*'567'B('F2,2*$%93+-#&'
!'9A='()'&)9'A&'()!#8&>56'()R)BSS)"1"1)
C&0'C-,-"&0'/&'9+'!4&%"#20%24-&'B('F2,2*$%93+-#&A'
2D NOESY enregistré sur une protéine de ! 30 kDa Augmentation - Largeur de raie - nb. résonances
6+#.$+G&'-02"24-.$&'H'567'<3"3#2*$%93+-#&'
BC,)T)"U86="6/')6"&.#'::')S1D)V)
R2*H(/"*(2#'8E'#*6()*H#1"%'2()*#(817.'2$2"()*(2*$X1"(*<=>*1/*(2*8$#.12(*<?;*(2*/.:AW"6&):'()/'::.:'()(.#)='()$5:5'.0)$"#@.>(Y*****5,'281#H1#$012*+,')1"1H()*H(#7("*+(*#%)1/+#(*6()*$7.'&/Z"%)*#%)/6"$2"*+()*)/H(#H1)'012)*)H(8"#$6()*+()*$"17()*+,E[+#1&\2(*(2*/06')$2"*6$*]#%^/(28(*+/*68E".)(.99:>$'6&"5#')LBC,)8.)BD7)O)
BD7)T)"U86="6/')6"&.#'::')B1B)V)
BC,)
BD7)
C>&I43#-&*%&'B('JK7HJF'F!L:'
C#1"%'2(*212*)"#/8"/#%(* C#1"%'2(*!"#/8"/#%(*
_2*$7'21S$8'+(*_2*>9*_2*H'8*
!)-5$9:5F/"A86)
!"#/8"/#(*)(812+$'#(*"(#0$'#(*
1#-*%-4&'/>$*&'&I43#-&*%&'M('
(3%9-*+-02*'+$"2$#'/&'9>F!L:'JK7'
34*<9S<=>*9!:;*
N)
N) 'NJFHJK7O'7P@!QHF!L:'M(*
'NJFHJK7O'RP:!QHF!L:'M(*
D4)
D4)
C>'&I43#-&*%&'M('S'/2$E9&H#302*+*%&'T'
'NJFHJK7O'7P@!QHF!L:'M('
!:"6)X4),23-Y)
1JNH nOe
-;)
C>'&I43#-&*%&'M('S'/2$E9&H#302*+*%&'T'
'NJFHJK7O'7P@!QHF!L:'M('
!:"6)X4),23-Y)
1JNH nOe
-;)
567'M('H'8D#-E$=2*0'
36#';5(&#'$'6&)='()(9'/&#'()*+,)
?4*
9!:;*<=>a<9*
C#1b(8012*+(*6,*9!:;*
30&#"/A86)='()(;()
34*
*<=>S>R@!cS9!:;*<=>SMR;!cS9!:;***R#-49&'5302*+*%&'
9>;R**9>;J**9>;R;J;d*9>;J;R*9>;J;d*
309>#5'6/'()D4)
C-,-"&0'/&'9>+D#-E$=2*'!3.$&*%-&99&'&*'B('
eYf* eY3* gYg* gYI* gYh* HH7*
iYg*
gYh*
gY3*
gYI*
gYf*
HH7*
IgaIe*
=haIe*=ha=<*
=<a=3*
=?a=3*=?a=I*
==a=I*==a=f*
=fa=i*=ga=i*
=ga=e*
f<afh*
,23-Y)X4)
(.9'#98(5A86)
8D#-E$=2*'!3.$&*%-&99&'&*'567'M('
eYf* eY3* gYg* gYI* gYh* HH7*
iYg*
gYh*
gY3*
gYI*
gYf*
HH7*
IgaIe*
=haIe*=ha=<*
=<a=3*
=?a=3*=?a=I*
==a=I*==a=f*
=fa=i*=ga=i*
=ga=e*
f<afh*
,23-Y)X4)
(.9'#98(5A86)
gYh*
gYI*
gYg*
eY3*
eYf*
iYg*
gY3*
gYf*
eYh*
eYI*
HH7*
Ii* Ig* Ie* =h* =<* =3* =?* =I* ==* =f* =i* =g* =e* fh* f<* f3* f?* fI*!%^/(28(*
-;()='):")D4),23-Y)Q)G-Z7)!)[&":'$'6&))
@I43#-&*%&0''M('S'R#-49&H5302*+*%&'T'
J-#'./012*!%^/(20(66(*`'$*+()*"#$2)](#")*81E%#(2")*+,$'7$2"$012*F*"#$`(#)*6()*812)"$2"()*+(*81/H6$&(*E%"%#12/86%$'#()Y*
!#8&>56'()$"#@.>'()BC,)'&)BD7)
BC,*
BD7*
,G)"/@1*
<?*;R"
<9>*
<=*>*<=*>*
!:"6)\BGQBD7])
<?*;R*
<9>*
<9>*
1#-*%-4&'/>$*&'&I43#-&*%&'M('S'"#-49&H#302*+*%&'T'F7:P'
-;)
-;)-;)
@I43#-&*%&0'M('S'"#-49&H#302*+*%&'T'
'UJFV'JK7'V'JM:W'
@I43#-&*%&0'M('S'"#-49&H#302*+*%&'T'
'UJFV'JK7'V'JM:W'
!"#-40'/&0'@I43#-&*%&0'M('03.$&*=&99&0'
G,72)*
G,L72O7<7^*
G,7<)
G,7<7^***
G,7<72)
i + 2 i + 4 i + 3 i - 1 i + 1 i
;j***
;k*
;R***<ih***
fh***
3h***
l*<?;*
THH7
W*
;k*
fh***
3h***
;k*
fh***
3h***
;j***
;j*********
**
**
****
**
****
**
******
**
**
****
**
****
**
******
**
**
****
**
****
**
**
****
****
**
!"#$%"$#&'/&0'1#2"3-*&0'4+#'567'
!"#$"%&'()*+,$-#'./012*(2*34*5$*34*("*)()*6'7'"()**
4%86'2$')12*$/"1/#*+(*6,9!:;*<=>*!"#$"%&'()*+,$-#'./012*(2*?4*
@"/+(*AB>*+()*C#1"%'2()*(2*)16/012*D+(*6,%8E$206612*F*6$*)"#/8"/#(G*
62/39-0+=2*'&"'()*+,-.$&'
!"#"$%&#'()
4%H6$8(7(2"**8E'7'^/(*THH7W**
<9*<=>*<?;*
C'8)*>R@*
;12)"$2"()*+(*81/H6$&(*
NOEs et angles
Splitting apparent du doublet J + D
!"#"$%&#'()
4%H6$8(7(2"**8E'7'^/(*THH7W**
<9*<=>*<?;*
C'8)*>R@*
;12)"$2"()*+(*81/H6$&(*
786&#"56&'()
J2&6()*m*("*n*
4')"$28()**
R#'(2"$012*o(8"(/#)*>9**
H<_2-)
567'H'62/39-0+=2*'
- Départ d’une conformation aléatoire
- coordonnées internes (angles dièdres de la molécule)
- On introduit progressivement les contraintes entre acides aminés i & j (! = j - i croissant)
- Minimisation à chaque étape d’une fonction de score (contacts+distances)
- =>Structure repliée
5&%2*0"#$%=2*'G32,3"#-.$&'/&'9+'0"#$%"$#&'
7Y<,<)
7,-)
5&%2*0"#$%=2*'G32,3"#-.$&'/&'9+'0"#$%"$#&'
7Y<,<)
7,-)
5&%2*0"#$%=2*'G32,3"#-.$&'/&'9+'0"#$%"$#&'
J/&7(2"$012*+/*217.#(*+(*812"#$'2"()*T7('66(/#(*H#%8')'12W*
;$68/6)*'"%#$0])*
@"$/&'/&'9+'/)*+,-.$&'/&0'4#2"3-*&0'
p12(*q(L'.6(*
)(812+)*
@"$/&'/&'9+'/)*+,-.$&'/&0'4#2"3-*&0'
B1/`(7(2")*716%8/6$'#()*
@LH%#'(28()*AB>*
)(812+)*
@"$/&'/&'9+'/)*+,-.$&'/&0'4#2"3-*&0'
B1/`(7(2")*716%8/6$'#()*
@LH%#'(28()*AB>*
)(812+)*
@"$/&'/&'9+'/)*+,-.$&'/&0'4#2"3-*&0'
B1/`(7(2")*716%8/6$'#()*
@LH%#'(28()*AB>*
19+"&X2#,&'1Y;;!*
C(#)122(6)**r*?*sMJ**r*?*;E(#8E(/#)***
t#(28E*s2]#$)"#/8"/#(*]1#*s2"(&#$"(+*!"#/8"/#$6*d'161&[*s2]#$)"#/8"/#()*(2*d'161&'(*!$2"%*("*JӁ'(*
!"#/8"/#(*Ihh*7'8#1B*uH#1"%'2(v*w*<h*7'8#1B*
`SS)/#E8)
:#)2!2*/&'&"'3%<+*=992*';-292G-.$&'
