最終成果報告会 n m r 8- 7) @:@4&mns.k.u-tokyo.ac.jp/~sparse2017/pdf/2.pdfª 1_ ms (/ s nmr |....
TRANSCRIPT
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NNMMRR
1
(NMR)
NMR
NMR
NMR NMR
(MaxEnt) (CS)
NMR(SpM) NMR
NMR( 1 )
2 NNMMRR
NMR 21
NMR
NMR
NMR
n1 n-1
E-mail: [email protected]
2 NMR
!
SpM
1
科学研究費補助金 新学術領域研究「スパースモデリングの深化と高次元データ駆動科学の創成」最終成果報告会 (2017/12/18-20)
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2
2
(non-uniform sampling, NUS)3
MaxEnt [1-3]CS [4,5]
(C01-3) 2
(AMP)
NMR 2 1H-15N HSQC
Biological Magnetic Resonance Bank (BMRB)
(AMP) Smoothelin CH 2 1H-15N HSQC 4
15N 128 32
3 NMR
4
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3
Lp (p=0 or 1)IRLS(iterative reweighted least squares)
p 1 0 L0
n NMR
n-1
n-1n
21
32
1
3 NMR
5
mddNMR[4]
NOESY
3 NNMMRR
NMR
NMR
(B01-2) 20 19
2 1H-15N HSQC3
in-cell NMR 3
15N NMR
[6] 13C 15N 1 13C2 HN(CO)
i 1 i-1
55 IRLS
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4
[7-11]
Stable isotope encoding; SiCode 6 [12]
1REMC
[13]REMC
[14] 7 BMX SH2(Y)C83 (H)N97 4,111
REMC(H)N+(Y)C
2 31
4
[14]REMC
10 20
6
7
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5
in-cell NMR
HSQC HN(CO)in-cell NMR
(L)S57 8 HN(CO)BEST-HN(CO)
in-cell NMR
REMC
63 REMC(L)S
4
NMRNMR
NMR
NMR4 2
NOESY (Nuclear Overhauser Effect correlated SpectroscopY) 2
6kl
kl rI g=
I NOE r g g
3 1. NOE
2. 3.
SA 1. NOENOE
r Ig
2.
3.
1,500 10,000
8 in-cell NMR
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6
10-20 SA
Nilges [15,16]
(MCMC)
NMR [17,18]
( ) ( ) ( )qqq DPPDP µ
q D NMRNOE
NOE Ikl k l2 5-6
( ) ( )Õ=
=n
iklikl ILIP
1
qq
( ) ÷÷ø
öççè
æ÷÷ø
öççè
æ-=
µspsq kl
kl
kliI
IIL 222 ln2
1exp21
n s µ
m
6/1
1
6-
=
-
÷÷ø
öççè
æ= å
m
jlk jj
rr
( ) ( ) ( ) ( )gqsgqs PPPP =,, ( ) ( ) ( )( )qbbq EZP -= exp
1
[ ][ ]gg sµg
s,~
,~LN
baG
P(q)
Z b a b s g q
MCMC MD
MC MD [19] q MD s
g
[20]MD
MC
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7
MC ,
9 NOESY (NOE
) 7
. NOE NOE NMR
NOE
NOE
NOENOE
. MD AMBER
(amber03) 2MD
MC 300-400K 12
97
NOE
10
9 3
10 ( ) ( )
Root Mean Square Deviation (RMSD) 1.530.82
10( ), ( ), ( )
(aa). NOE( ) (bb) c
13C, 15N, 13C-aromatic NOESYMC ( )(cc)
9
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8
NMR (in-cell NMR )
( 11,12). 11TTHA1718 GB1
12 () GB1
de novo
11,12in vitro
GB1TTHA1718
NMRin vitro
in-cell NMRin vitro
( ) in-cell NMR
in vitro ( )
in vitro.
GB1RMSD
1.76Å0.66Å
pseudo-contact shift (PCS) paramagnetic relaxation enhancement (PRE) 30Å
PCS 40Å
PCS
( ) úûù
êëé D+-D= fqcqc
pd 2cos2sin
2312cos3
213 rhax
PCS
r
dpcs PCS r, q, j, DcPCS
NOErho
13 in-cell NMR NOENOE
100 13 100RMSD NOE
11 ( )
12 ( )NOESY (aa).
GB1 (bb--dd). in vitro(ee). in vitro GB1 RMSD
(f).
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9
PCS RMSD100
rho( )
( )( )
RMSD 15.32 Å1.46 Å rho 15.28Å 1.52Å
NOE
NOEPCS
NOE
NMR
NMR
(in-cell NMR)
References [1] J. C. J. Barna and E. D. Laue, J. Magn. Reson., 75:384-389 (1987). [2] P. Schmieder et al., J. Biomol. NMR, 4:483-490 (1994). [3] D. Rovnyak et al., J. Magn. Reson., 170:15-21 (2004). [4] K. Kazimierczuk and V. Y. Orekhov, Angew. Chem. Int. Ed., 50:5556-5559 (2011). [5] S. G. Hyberts et al., J. Biomol. NMR, 52:315-327 (2012). [6] M. Kainosho and T. Tsuji, Biochemistry, 21:6273-6279 (1982). [7] M. J. Parker et al., J. Am. Chem. Soc., 126:5020-5021 (2004). [8] F. Hefke et al., J. Biomol. NMR, 49:75-84 (2011). [9] I. Maslennikov et al., Proc. Natl. Acad. Sci. USA, 107:10902-10907 (2010). [10] F. Löhr et al., J. Biomol. NMR, 52:197-210 (2012). [11] P. S. Wu et al., J. Biomol. NMR, 34:13-21 (2006). [12] T. Kasai et al., J. Biomol. NMR, 63:213-221 (2015). [13] K. Nagata et al., Neural Netw., 28:82-89 (2012). [14] T. Kasai et al., J. Phys. Conf. Ser., 699:012003 (2016).
14 rho
13 PCS PRE
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[15] W. Rieping, M. Habeck, M. Nilges, Science, 309:303-306 (2005). [16] M. Habeck, M. Nilges, W. Rieping, Phys Rev E, 72:031912-1-9 (2005). [17] T. Ikeya et al., J. Phys. Conf. Ser., 699:012003 (2016). [18] T. Ikeya et al., Sci. Rep. 6, 38312:1-11 (2016). [19] Yamashita, H., Endo, S., Wako, H., Kidera, A., Chem. Phys. Letter., 342:382-386 (2001). [20] Girolami, M., Calderhead, B., J. R., Statist. Soc. B, 73:123-214 (2011).