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DEVICE, METHOD AND PROGRAM FOR PREDICTING MUTANT CAPABLE OF THERMALLY STABILIZING MEMBRANE PROTEIN 新技術説明会

外国特許コード F170008959
整理番号 K10404WO
掲載日 2017年3月9日
出願国 世界知的所有権機関(WIPO)
国際出願番号 2015JP068277
国際公開番号 WO 2015199162
国際出願日 平成27年6月24日(2015.6.24)
国際公開日 平成27年12月30日(2015.12.30)
優先権データ
  • 特願2014-130560 (2014.6.25) JP
発明の名称 (英語) DEVICE, METHOD AND PROGRAM FOR PREDICTING MUTANT CAPABLE OF THERMALLY STABILIZING MEMBRANE PROTEIN 新技術説明会
発明の概要(英語) According to the present invention, the three-dimensional structure of a single residue mutant of a membrane protein, in which each amino acid residue is substituted by every amino acid residue, is predicted, then the change in solvation entropy occurring from the formation of a primary structure through the formation of a tertiary structure or from the formation of a secondary structure through the formation of the tertiary structure in a transmembrane site is calculated, and then a candidate for an amino acid mutant capable of thermally stabilizing is extracted on the basis of the difference between the change in solvation entropy in the membrane protein and the change in solvation entropy in the amino acid mutant.
特許請求の範囲(英語) [claim1]
1. In the thermal stabilization mutant estimate device which the membrane protein heat estimates the candidacy of the amino acid mutant which it is stabilized, has with the memory section and the control section,
As for the above-mentioned memory section,
Amino acid arrangement of the above-mentioned membrane protein is remembered,
As for the above-mentioned control section,
The mutation introduction expedient which forms the amino acid arrangement of the above-mentioned amino acid mutant by introducing amino acid mutation into the above-mentioned amino acid arrangement of the above-mentioned membrane protein, and,
In the membrane penetration region which accompanies structural optimization concerning the above-mentioned membrane protein and the above-mentioned each amino acid mutant, on the basis of the above-mentioned amino acid arrangement, from primary structure to tertiary structural formation or the calculation expedient which calculates the solvation entropy change to tertiary structural formation from secondary structure and,
The above-mentioned solvation entropy change in the above-mentioned membrane protein and the above-mentioned solvation entropy change in the above-mentioned amino acid mutant on the basis of the finite difference, the above-mentioned heat the candidacy extraction expedient which extracts the candidacy of the amino acid mutant which it is stabilized and,
The thermal stabilization mutant estimate device which features that it has.
[claim2]
2. In claim 1 in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
Furthermore, in the above-mentioned membrane penetration region which accompanies the above-mentioned structural optimization concerning the above-mentioned membrane protein and the above-mentioned each amino acid mutant, on the basis of the above-mentioned amino acid arrangement, from the above-mentioned primary structure to the above-mentioned tertiary structural formation or energy change to the above-mentioned tertiary structural formation is calculated from the above-mentioned secondary structure,
As for the above-mentioned candidacy extraction expedient,
The value which multiplies absolute temperature in finite difference of finite difference of the above-mentioned energy change in the above-mentioned membrane protein and the above-mentioned energy change in the above-mentioned amino acid mutant, and the above-mentioned solvation entropy change in the above-mentioned membrane protein and the above-mentioned solvation entropy change in the above-mentioned amino acid mutant, on the basis of the change quantity which is harmony, the above-mentioned heat the thermal stabilization mutant estimate device which features that candidacy of the amino acid mutant which it is stabilized is extracted.
[claim3]
3. In claim 1 or 2 in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
The thermal stabilization mutant estimate device which features that the above-mentioned solvation entropy change is calculated removal capacity, the exposure surface area, making use of the integrated type methodology of formal metrology expression and integral which are based on four geometric indexes of integral calculus value of mean curvature of the exposure surface, and integral calculus value of gauss curvature of the exposure surface equation theory.
[claim4]
4. Claim either 1 or 3 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned memory section, furthermore,
The structural data of the above-mentioned membrane protein is remembered,
As for the above-mentioned calculation expedient,
The thermal stabilization mutant estimate device which features that it optimizes structurally on the basis of the above-mentioned amino acid arrangement and above-mentioned structural data.
[claim5]
5. Claim either 1 or 4 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
First, the above-mentioned membrane protein locking the atom heavily, while [minimaizu] doing, next, locking C.alpha. carbon and C.beta. carbon and [minimaizu] doing, lastly, without fixing removing restraint gradually by [minimaizu] doing, the thermal stabilization mutant estimate device which features that it does the above-mentioned structural optimization.
[claim6]
6. Claim either 1 or 5 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
After doing the above-mentioned structural optimization, the thermal stabilization mutant estimate device which features that it calculates the change of solvation entropy of the above-mentioned tertiary structure which removes the above-mentioned membrane penetration region and solvation entropy of above-mentioned secondary structure which detached particular tertiary structure as the above-mentioned solvation entropy change.
[claim7]
7. Claim either 1 or 5 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
After removing the above-mentioned membrane penetration region, the above-mentioned structural optimization after detaching the particular membrane penetration region which is removed with the solvation entropy of the above-mentioned tertiary structure which does, above-mentioned structural optimization the thermal stabilization mutant estimate device which features that the change of solvation entropy of the above-mentioned secondary structure which does it calculates as the above-mentioned solvation entropy change.
[claim8]
8. Claim either 1 or 5 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
After doing the above-mentioned structural optimization, after removed the solvation entropy and the above-mentioned membrane penetration region of the above-mentioned tertiary structure which removes the above-mentioned membrane penetration region and detaching the particular membrane penetration region above-mentioned structural optimization the thermal stabilization mutant estimate device which features that the change of solvation entropy of the above-mentioned secondary structure which does it calculates as the above-mentioned solvation entropy change.
[claim9]
9. Claim either 1 or 5 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
After doing the above-mentioned structural optimization, after removes the solvation entropy and the above-mentioned membrane penetration region of the above-mentioned tertiary structure which removes the above-mentioned membrane penetration region and extending the particular membrane penetration region the above-mentioned structural optimization the thermal stabilization mutant estimate device which features that the change of solvation entropy of the above-mentioned primary structure which does it calculates as the above-mentioned solvation entropy change.
[claim10]
10. Claim either 1 or 5 in one in the thermal stabilization mutant estimate device of statement,
As for the above-mentioned calculation expedient,
After removing above-mentioned membrane penetration region, after the above-mentioned structural optimization it removes the solvation entropy and the above-mentioned membrane penetration region of the above-mentioned tertiary structure which does and detaches the particular membrane penetration region and extending the above-mentioned structural optimization the thermal stabilization mutant estimate device which features that the change of solvation entropy of the above-mentioned primary structure which does it calculates as the above-mentioned solvation entropy change.
[claim11]
11. It is executed in the computer which has with the memory section and the control section which remember the amino acid arrangement of the membrane protein, the above-mentioned membrane protein heat being the thermal stabilization mutant estimate method of estimating the candidacy of the amino acid mutant which it is stabilized,
The mutation introduction step which forms the amino acid arrangement of the above-mentioned amino acid mutant by introducing amino acid mutation into the above-mentioned amino acid arrangement of the above-mentioned membrane protein, and,
In the membrane penetration region which accompanies structural optimization concerning the above-mentioned membrane protein and the above-mentioned each amino acid mutant, on the basis of the above-mentioned amino acid arrangement, from primary structure to tertiary structural formation or the calculation step which calculates the solvation entropy change to tertiary structural formation from secondary structure and,
The above-mentioned solvation entropy change in the above-mentioned membrane protein and the above-mentioned solvation entropy change in the above-mentioned amino acid mutant on the basis of the finite difference, the above-mentioned heat the candidacy extraction step which extracts the candidacy of the amino acid mutant which it is stabilized and,
The thermal stabilization mutant estimate method of featuring that it includes.
[claim12]
12. In order the membrane protein heat to estimate the candidacy of the amino acid mutant which it is stabilized, being the program in order to make the computer execute which has with the memory section and the control section which remember the amino acid arrangement of the above-mentioned membrane protein,
The mutation introduction step which forms the amino acid arrangement of the above-mentioned amino acid mutant by introducing amino acid mutation into the above-mentioned amino acid arrangement of the above-mentioned membrane protein, and,
In the membrane penetration region which accompanies structural optimization concerning the above-mentioned membrane protein and the above-mentioned each amino acid mutant, on the basis of the above-mentioned amino acid arrangement, from primary structure to tertiary structural formation or the calculation step which calculates the solvation entropy change to tertiary structural formation from secondary structure and,
The above-mentioned solvation entropy change in the above-mentioned membrane protein and the above-mentioned solvation entropy change in the above-mentioned amino acid mutant on the basis of the finite difference, the above-mentioned heat the candidacy extraction step which extracts the candidacy of the amino acid mutant which it is stabilized and,
The program in order to make execute.
  • 出願人(英語)
  • ※2012年7月以前掲載分については米国以外のすべての指定国
  • JAPAN SCIENCE AND TECHNOLOGY AGENCY
  • 発明者(英語)
  • MURATA TAKESHI
  • KINOSHITA MASAHIRO
  • YASUDA SATOSHI
  • TAKAMUKU YUUKI
  • MIZUTANI KENJI
  • SUZUKI NANAO
  • KAJIWARA YUTA
国際特許分類(IPC)
指定国 (WO2015199162)
National States: AE AG AL AM AO AT AU AZ BA BB BG BH BN BR BW BY BZ CA CH CL CN CO CR CU CZ DE DK DM DO DZ EC EE EG ES FI GB GD GE GH GM GT HN HR HU ID IL IN IR IS JP KE KG KN KP KR KZ LA LC LK LR LS LU LY MA MD ME MG MK MN MW MX MY MZ NA NG NI NO NZ OM PA PE PG PH PL PT QA RO RS RU RW SA SC SD SE SG SK SL SM ST SV SY TH TJ TM TN TR TT TZ UA UG US UZ VC VN ZA ZM ZW
ARIPO: BW GH GM KE LR LS MW MZ NA RW SD SL SZ TZ UG ZM ZW
EAPO: AM AZ BY KG KZ RU TJ TM
EPO: AL AT BE BG CH CY CZ DE DK EE ES FI FR GB GR HR HU IE IS IT LT LU LV MC MK MT NL NO PL PT RO RS SE SI SK SM TR
OAPI: BF BJ CF CG CI CM GA GN GQ GW KM ML MR NE SN ST TD TG
参考情報 (研究プロジェクト等) PRESTO Structural life science and advanced core technologies for innovative life science research AREA
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