[1P-01*] The structural basis for two [2Fe-2S]-to-[4Fe-4S] cluster conversion on the iron-sulfur cluster biosynthetic scaffold IscU

^○Kouhei Kunichika, Ryosuke Nakamura, Takashi Fujishiro, Yasuhiro Takahashi (Dept. of Biochem. Mol. Biol., Grad. Sch. Sci. Eng., Saitama Univ.)

[1P-02*] Inhibition mechanism of a nitrile derivative aimed for producing highly selective CK2a1 inhibitors

^○Asaka Ikeda¹, Masato Tsuyuguchi¹, Shinya Nakamura², Keiji Nishiwaki², Isao Nakanishi², Takayoshi Kinoshita¹ (1.Grad. Sch. of Sci., Osaka Pref. Univ., 2.Fac. of Pharm., KINDAI Univ.)

[1P-03*] Molecular basis for inhibition mechanism of a KIM-competitive ERK2 inhibitor

^○Mayu Yoshida¹, Yurika Mori¹, Haruna Nagao², Masaaki Sawa², Takayoshi Kinoshita¹ (1.Grad. Sch. Sci., Osaka Pref. Univ., 2.Carna BioSciences)

[1P-04*] Contribution to substrate recognition of malate dehydrogenase by its catalytic loop switching

^○Yuya Shimozawa^1,2, Yoshiaki Nishiya¹, Kohei Sasamoto^1,2, Tomoki Himiyama², Tsutomu Nakamura² (1.Grad. School. Sci. Eng. Setsunan Univ., 2.AIST (National Institute of Advanced Industrial Science and Technology))

[1P-05*] Structural analysis of the multidrug efflux transporter P-glycoprotein by Cryo-EM

^○Norie Hamaguchi¹, Naruhiko Adachi², Toshio Moriya², Masato Kawasaki², Sisi Chen¹, Kousuke Inamura¹, Satoshi Yasuda¹, Toshiya Senda², Satoshi Ogasawara¹, Takeshi Murata¹ (1.Dept of Chem, Grad Sch of Sci, Chiba Univ, 2.IMSS, KEK)

[1P-06] Structure determination and reactivity evaluation of acetylxylan esterase from Caldanaerobacter*

^○Kohei Sasamoto^1,2, Yuya Shimozawa^1,2, Tomoki Himiyama², Kunihiko Moriyoshi³, Takashi Ohmoto³, Koichi Uegaki⁴, Yoshiaki Nishiya¹, Tsutomu Nakamura² (1.Grad. School Sci. Eng. Setsunan Univ., 2.AIST, 3.ORIST, 4.Kindai Univ.)

[1P-07*] MH2 domains of SMAD2 and SMAD3 in TGF-β signaling have different biophysical characteristics

^○Kazuki Kusubayashi¹, Kenichi Miyazono¹, Tomoko Ito¹, Akira Kurisaki², Masaru Tanokura¹ (1.Grad. Sch. of Agric. and Life Sci., Univ. of Tokyo, 2.Grad. Sch. of Biol. Sci., NAIST)

[1P-08*] Structure and function analysis of a novel lectin like protein

^○Hiromu Kageyama¹, Kako Onodera¹, Takashi Matsui^1,3, Tomohisa Ogawa^1,2, Takeshi Yokoyama¹, Yoshikazu Tanaka¹ (1.Life Sci., Tohoku Univ., 2.Agri. Tohoku Univ., 3.Sci. Kitasato Univ.)

[1P-09*] Structural analysis of active sphingosine-1-phosphate receptor

^○Shintaro Maeda^1,2, Yuki Shiimura^3,4, Hidetsugu Asada³, Kunio Hirata⁵, Fangjia Luo⁵, Eriko Nango^5,6, Asuka Inoue⁷, So Iwata^5,6, Masatoshi Hagiwara¹ (1.Dept. of Drug Discov. Med., Kyoto Univ., 2.Dept. of Anat. and Dev. Bio., Kyoto Univ., 3.Dept. of Cell Bio., Kyoto Univ., 4.Inst. Life Sci. Kurume Univ., 5.Riken SPring-8, 6.Inst. Multidiscip. Res. for Adv. Mat. Tohoku Univ., 7.Dept. Mol. Cell Biochem. Tohoku Univ.)

[1P-10*] Structure analysis of chignolin and its mutant by NMR

^○Shumpei Koroku¹, Ayori Mitsutake¹, Yutaka Maruyama³, Koh Takeuchi², Misaki Imai² (1.Meiji Univ., 2.AIST, 3.RIKEN)

[1P-11*] A High Pressure NMR study of the Intermediate of Outer Surface Protein A (OspA)

^○Junya Yamamoto¹, Soichiro Kitazawa², Ryo Kitahara² (1.Grad. Sch. Pharm., Ritsumeikan Univ., 2.Coll. Pharm. Sci., Ritsumeikan Univ.)

[1P-12*] Structural analysis of lyssavirus P-protein C-terminal domain for understanding pathogenesis

^○Aoi Sugiyama¹, Tomo Nomai¹, Xinxin Jiang¹, Miku Minami¹, Katsumi Maenaka¹, Naoto Ito², Paul R. Gooley³, Gregory W. Moseley⁴, Min Yao¹, Toyoyuki Ose^1,5 (1.Grad. School. Life Sci., Hokkaido Univ., 2.Grad. School. Applied Biol. Sciences, Gifu Univ., 3.University of Melbourne, 4.Monash University, 5.JST PRESTO)

[1P-13] X-ray crystallographic structure analysis of L-methionine decarboxylase Y421F mutant from Streptomyce* sp. 590

^○Tomoaki Inoue¹, Saki Hashimoto¹, Atsushi Okawa², Takashi Tamura², Kenji Inagaki², Shigeharu Harada¹, Tomoo Shiba¹ (1.Dept. Appl. Biol., Grad. Sch. Sci. and Tech., Kyoto Inst. of Tech, 2.Grad. Sch. Env. & Life Sci., Okayama Univ.)

[1P-14*] Structural basis for the recognition of the linear ubiquitin chain assembly comple (LUBAC) by the Shigella effector IpaH1.4/2.5

^○Keito Hiragi¹, Akira Nishide², Kenji Takagi³, Kazuhiro Iwai⁴, Minsoo Kim², Tsunehiro Mizushima¹ (1.Grad. Sch. of Life Sci., Univ of Hyogo, 2.Med. Edu. Ctr., Kyoto Univ., 3.NIT, Tsuyama College, 4.Dept. of Mol. Cell Physiol., Kyoto Univ.)

[1P-15*] Structural basis of red emission from a mutant of a green fluorescent protein, AzamiGreen

^○Shiho Otsubo¹, Norihiro Takekawa^1,2, Hiromi Imamura², Katsumi Imada¹ (1.Grad. Sch. Sci., Osaka Univ., 2.Grad. Sch. Biost., Kyoto Univ.)

[1P-16*] Elucidation of host immune pathway inhibition mechanism by rabies virus P-protein

^○Miku Minami¹, Aoi Sugiyama¹, Tomo Nomai², Xinxin Jiang², Katsumi Maenaka², Min Yao¹, Toyoyuki Ose¹ (1.Grad. School. Life Sci., Hokkaido Univ., 2.Faculty of Pharm. Sci., Hokkaido Univ.)

[1P-17*] Biophysical and biochemical analysis of cancer related mutant of CBL ubiquitin ligase

^○Yan Du¹, Takashi Sato², Hiroshi Morioka², Yoshihiro Kobashigawa² (1.Grad. Sch. Pharm. Sci. Kumamoto Univ., 2.Fac. Life Sci. Kumamoto. Univ.)

[1P-18] Crystal structure and reaction mechanism of a novel carbazole prenyltransferase from Streptomyces*

^○Hironori Suemune¹, Ryuhei Nagata^2,3, Masaya Kobayashi², Tetsuro Shinada⁴, Makoto Nishiyama^5,6, Tomohisa Kuzuyama^2,6, Yusuke Sato¹, Tomoya Hino¹, Shingo Nagano¹ (1.Grad. Sch. of Eng., Tottori Univ., 2.GSALS, UTokyo, 3.Research Fellow PD, 4.Faculty of Science, Osaka City Univ., 5.BRC, UTokyo, 6.CRIIM, UTokyo)

[1P-19*] Determination of the structure of the human stomatin SPFH domain and analysis of the oligomerization formed at high concentrations

^○Koki Kataoka¹, Shota Suzuki¹, Takeshi Tenno¹, Natsuko Goda¹, Emi Hibino¹, Ken Bessyo², Kingo Takiguchi², Atsunori Oshima¹, Hidekazu Hiroaki¹ (1.Grad. Sch. Pharm. Sci., Nagoya Univ., 2.Div. Bio. Sci., Grad. Sch. of Sci., Nagoya Univ.)

[1P-20*] Design rules of the register shift of the βαβmotif in protein structures: A database analysis and computational verification

^○Hiroto Murata, George Chikenji (Dept. of App. Phys., Nagoya Univ)

[1P-21*] Single-particle electron microscopy on an intramembrane-cleaving protease using the antibody labeling technique

^○Rie Aruga¹, Mika Hirose², Risako Tamura-Sakaguchi¹, Mika Kaneko³, Yukinari Kato³, Takayuki Kato², Kenji Iwasaki⁴, Terukazu Nogi¹ (1.Grad. Sch. of Med. Lif. Sci., Yokohama City Univ., 2.Inst. for Prot. Res., Osaka Univ., 3.Grad. Sch. of Med., Tohoku Univ., 4.TARA, Univ. of Tsukuba)

[1P-22] Novel group of rhodopsins in Actinobacteria*

^○Mako Ueno¹, Fumio Hayashi², Takashi Kikukawa^3,4, Masashi Sonoyama^1,5,6 (1.Sch. of Sci-Tech., Gunma Univ., 2.Ctr. for Inst. Analysis, Gunma Univ., 3.Fac. Adv. Life Sci., Hokkaido Univ., 4.Gl-CoRE., Hokkaido Univ., 5.GUCFW., Gunma Univ., 6.GIAR., Gunma Univ.)

[1P-23*] Reaction mechanism of C16 hydroxylase and C20 dehydratase, which metabolically convert toxic spirosolans in potato and tomato

^○Asami Miyazaki¹, Keisuke Fujiyama², Yusuke Sato², Tomoya Hino², Masahiro Mizutani³, Ryouta Akiyama³, Junpei Kato³, Yasuteru Shigeta⁴, Mitsuo Shoji⁴, Shingo Nagano² (1.Grad. Schl. Sus. Sci., Tottori Univ, 2.Grad. Schl. Eng., Tottori Univ., 3.Grad. Schl. Agr. Sci., Kobe Univ, 4.Cent. Comput. Sci., Univ of Tsukuba)

[1P-24(WS2-4)] tRNA thiolation mechanism catalyzed by iron-sulfur enzymes

^○Masato Ishizaka¹, Minghao Chen², Shun Narai¹, Masaki Horitani³, Yoshikazu Tanaka^2,4, Jian Yu², Min Yao^1,2 (1.Life Sci., Hokkaido Univ., 2.Adv. Life Sci., Hokkaido Univ., 3.Agri., Saga Univ., 4.Life Sci., Tohoku Univ.)

[1P-25] Mechanism of ATP hydrolysis in bacterial actin MreB of Spiroplasma*

^○Daichi Takahashi¹, Ikuko Fujiwara^1,2, Katsumi Imada³, Makoto Miyata^1,2 (1.Grad. Sch. Sci., Osaka City Univ., 2.OCARINA, Osaka City Univ., 3.Grad. Sch. Sci., Osaka Univ.)

[1P-26] Attempt to observe β-glucan structure derived from Schizophyllum communis by small-angle X-ray scattering and molecular dynamics simulation

^○Yoshitaka Matsumura, Masaki Kojima (Sch. of Life Sci., Tokyo Univ. of Pharm. and Life Sci.)

[1P-27] Structural and functional analysis of tomato HY2 which synthesizes the chromophore for plant phytochrome

^○Masakazu Sugishima¹, Kei Wada², Natsuki Saito³, Masaki Unno⁴, Keiichi Fukuyama⁵, Ken Yamamoto¹ (1.Dept. of Med. Biochem., Kurume Univ. Sch. of Med., 2.Dept. of Med. Sci., Univ. of Miyazaki, 3.Col. of Eng., Ibaraki Univ., 4.Grad. Sch. of Sci. and Eng., Ibaraki Univ., 5.Dept. of Biol. Sci., Grad. Sch. of Sci., Osaka Univ.)

[1P-28*] The stability of HSP90NTD and co-chaperone p23 by the domain swapping in HSP90 dimer

^○Lisa Matsukura, Naoyuki Miyashita (BOST, KINDAI Univ.)

[1P-29*] Molecular Dynamics Simulations Unveil the Activation Mechanism of DNMT1

^○Takunori Yasuda¹, Rikuri Morita², Yasuteru Shigeta², Ryuhei Harada² (1.Master's Program in Biology & Doctor program in Biology, Univ. of Tsukuba, 2.Center for Computational Sciences, Univ. of Tsukuba)

[1P-30*] Prediction of the binding pose of the inhibitor JPH203 in the human L-type amino acid transporter 1

^○Natsumi Yoshida¹, Toru Ekimoto¹, Tsutomu Yamane², Tokiko Suzuki³, Hitoshi Endou³, Mitsunori Ikeguchi^1,2 (1.Dept. of Med. Life Sci., Yokohama City Univ., 2.RIKEN MIH, 3.J-Pharma Co., Ltd.)

[1P-31*] Evaluation of binding affinity for protein-protein complexes by Parallel Cascade Selection Molecular Dynamics/Markov State Model

^○Yoshiki Miyazawa, Tran Duy, Phuoc, Kazuhiro Takemura, Akio Kitao (Dept. of Life Science and Technology, Tokyo Tech)

[1P-32*] DNA Transcription Bubble in Transcription Initiation Complex studied by Coarse-grained and All-atom molecular dynamics simulation

^○Genki Shino, Shoji Takada (Div. of Bio. Sci., Grad. Sch. of Sci., Kyoto Univ.)

[1P-33*] Elucidation of binding mechanism between intrinsically disordered region of PC4 and VP16 by using virtual-system coupled canonical MD

^○Qilin Xie¹, Yuta Nakano¹, Yusuke Sakai¹, Kota Kasahara², Junichi Higo³, Masafumi Nakayama⁴, Takuya Takahashi² (1.Grad. Sch. Life Sci., Ritsumeikan Univ., 2.Coll. Life Sci., Ritsumeikan Univ., 3.Grad. Sch. Simulation Studies, Univ. Hyogo., 4.Coll. Pharm. Sci., Ritsumeikan Univ.)

[1P-34*] Analysis of simulation data of 18-residue thioether-bonded cyclic peptides

^○Daiki Noguchi, Ayori Mitsutake (1st Group of Biophysics, grad. of Science and Technology, Meiji Univ.)

[1P-35*] Dynamics of Close-Open State of CALB Obtained by Parallel Cascade Molecular Dynamics Simulation and The Markov State Model

^○Wijaya Tegar, N, Akio Kitao (Tokyo Institute of Technology, School of Life Science and Technology, Department of Life Science and Technology)

[1P-36*] An artificial ion channel studied by all-atom molecular dynamics simulations

^○Mayuko Nakagawa¹, Toru Ekimoto¹, Tsutomu Yamane², Takahiro Muraoka³, Kohei Sato⁴, Kazushi Kinbara⁴, Mitsunori Ikeguchi^1,2 (1.Dept. of Med. Life Sci., Yokohama City Univ., 2.RIKEN MIH, 3.Inst. of Eng., Tokyo Univ. of Agr. and Tech., 4.Sch. of Life Sci. and Tech., Tokyo Inst. of Tech.)

[1P-37*] Investigating the dissociation process and kinetic rates of DBD-p53/DNA complex by PaCS-MD and MSM

^○Mohamed Marzouk^1,2, Akio Kitao¹ (1.School of Life Science and Technology, Tokyo Institute of Technology, 2.Physics Department, Faculty of Science, Ain Shams University)

Cancelled

[1P-38*] Molecular Dynamics Simulation of Paired Helical Filament (Tau-fibril) and the binding free energy calculations of PET tracer

^○Masaki Otawa¹, Rana Tanaka², Naoyuki Miyashita¹, Ryuichi Harada³, Yuichi Kimura¹, Shozo Furumoto⁴ (1.Dept. of Biol. Sys. Eng., Sch. of BOST., KINDAI Univ., 2.Dept. of Virus. Res., Grad. Sch. of Cell. Reg., Kyoto Univ., 3.Dept. of Pharm., Grad. Sch. of Med., Tohoku Univ., 4.Dept. of Radio. Chem., Grad. Sch. of CYRIC., Tohoku Univ.)

[1P-39*] Structural dynamics of orexin2 receptor using molecular dynamics simulations

^○Shun Yokoi, Ayori Mitsutake (Dept. of Physics, Meiji Univ.)

[1P-40*] Molecular mechanism of functional regulation of TGIF-1 by phosphorylation on its intrinsically disordered region

^○Yuta Nakano¹, Qilin Xie², Yusuke Sakai², Kota Kasahara², Toru Sengoku⁴, Junichi Higo³, Kazuhiro Ogata⁴, Takuya Takahashi² (1.Grad. Sch. Life Sci., Ritsumeikan Univ., 2.Coll. Life. Sci., Ritsumeikan Univ., 3.Grad. Sch. Simulation Studies, Univ. Hyogo, 4.Grad. Sch. Med., Yokohama City Univ)

[1P-41*] Improvement and verification of the coarse-grained force field for protein disordered regions

^○Azuki Mizutani, Giovanni B. Brandani, Shoji Takada (Div. of BioSci., Grad. of Sci., Kyoto Univ.)

[1P-42*] The Prediction of the Structure Changes of ADK along the Reaction Coordinate using Deep Neural Network and Molecular Dynamics Simulations

^○Ryota Kiyooka, Masaki Otawa, Lisa Matsukura, Naoyuki Miyashita (BOST, KINDAI Univ.)

[1P-43*] The difference between the interaction of lipids and Notch receptor and that of lipids and Amyloid precursor protein

^○Chika Minami, Kaori Yanagino, Lisa Matsukura, Masaki Otawa, Naoyuki Miyashita (BOST, KINDAI Univ.)

[1P-44*] Hidden Markov Modeling of Biomolecular Conformational Dynamics from Atomic Force Microscopy Time-Series Images

^○Tomonori Ogane, Yasuhiro Matsunaga (Grad. Sch. of Eng. Sci., Saitama Univ.)

[1P-45*] Enhanced Conformational Sampling of Nanobody CDR H3 Loops by Generalized Replica-Exchange with Solute Tempering

^○Ren Higashida, Yasuhiro Matsunaga (Grad. Sch. of Eng. Sci., Saitama Univ.)

[1P-46*] A Novel Score for Capturing Features of Intrinsically Disordered Regions Using Statistical Model

^○Hayato Aida^1,2,3, Ryuhei Harada², Yasuteru Shigeta², Kentaro Tomii¹ (1.AIRC, AIST, 2.CCS, Univ. of Tsukuba, 3.Degree Programs in Life and Earth Sci., Univ. of Tsukuba)

[1P-47*] Accurate prediction of variant effects by efficient incorporation of evolutionary information into Transformer-based deep learning

^○Hideki Yamaguchi¹, Yutaka Saito² (1.Grad. Sch. Frontier Sci., The Univ. of Tokyo, 2.National Institute of Advanced Industrial Science and Technology)

[1P-48(WS3-2)] A combinatorial acquisition of distinct protein NMR spectra based on multiplicity-dependent resonance editing

^○Yuichi Yoshimura¹, Frans Mulder² (1.Inst. Protein Res., Osaka Univ., 2.Dept. Chemistry and iNANO, Aarhus Univ.)

Session information

[1P-1] Poster 1 (1P-01ー1P-48)