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Structural insight into acute intermittent porphyria

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生物物理学报 2009年第S1期25卷 356-357页

作者： Ang Gao Andrzej Joachimiak neil shaw National Laboratory of Biomacromolecules Institute of Biophysics Chinese Academy of Sciences Structural Biology Center Advanced Photon Source Argonne National Laboratory

Acute intermittent porphyria (AIP), an inherited disease of heme biosynthesis, is one of the most common type of the porphyrias. Reduced activity of the enzyme

关键词： human porphobilinogen deaminase X-ray structure heme biosynthesis porphobilinogen hinge

Molecular basis for the inhibition of β-hydroxyacyI-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors

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Protein & Cell 2015年第7期6卷 504-517页

作者： Yu Dong Xiaodi Qiu neil shaw Yueyang Xu Yuna Sun Xuemei Li Jun Li Zihe Rao National Laboratory of Biomacromolecules Institute of Biophysics Chinese Academy of Sciences Beijing 100101 China University of Chinese Academy of Sciences Beijing 100049China Structure Biology Laboratory Tsinghua University Beijing 100084 China Tianjin Key Laboratory of Protein Science College of'Life Sciences Nankai University Tianjin 300071 China

Dehydration is one of the key steps in the biosynthesis of mycolic acids and is vital to the growth of Mycobac- terium tuberculosis （Mtb）. Consequently, stalling dehy-dration cures tuberculosis （TB）. Clinically used anti-TB drugs like thiacetazone （TAC） and isoxyl （ISO） as well as flavonoids inhibit the enzyme activity of the β-hydroxy- acyI-ACP dehydratase HadAB complex. How this inhi- bition is exerted, has remained an enigma for years. Here, we describe the first crystal structures of the MtbHadAB complex bound with flavonoid inhibitor butein, 2＇,4,4＇-trihydroxychalcone or fisetin. Despite sharing no sequence identity from Blast, HadA and HadB adopt a very similar hotdog fold. HadA forms a tight dimer with HadB in which the proteins are sitting side-by-side, but are oriented anti-parallel. While HadB contributes the catalytically critical His-Asp dyad, HadA binds the fatty acid substrate in a long channel. The atypical double hotdog fold with a single active site formed by MtbHadAB gives rise to a long, narrow cavity that vertically traverses the fatty acid binding channel. At the base of this cavity lies Cys61, which upon muta- tion to Ser confers drug-resistance in TB patients. We show that inhibitors bind in this cavity and protrude into the substrate binding channel. Thus, inhibitors of MtbHadAB exert their effect by occluding substrate from the active site, The unveiling of this mechanism of inhibition paves the way for accelerating development of next generation of anti-TB drugs,

关键词： Mycobacterium tuberculosis hotdog fold,mycolic acid dehydratase flavonoid thiacetazone isoxyl

Structural Basis and Catalytic Mechanism for the Dual Functional Endo-b-N-Acetylglucosaminidase A

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Structural Basis and Catalytic Mechanism for the Dual Functi...

第十一次中国生物物理学术大会暨第九届全国会员代表大会

作者： neil shaw National Laboratory of Biomacromolecules Institute of BiophysicsChinese Academy of Sciences

＜正＞Endo-b-N-acetylglucosaminidases（ENGases）are dual specificity enzymes with an ability to catalyze hydrolysis and transglycosylation ***,these enzymes have become

关键词： Endo-A/X-ray structure/glycoprotein/Man3GlcNAc-thiazoline/GlcNAc-Asn

Crystal structure of a novel non-Pfam protein PF2046 solved using low resolution B-factor sharpening and multi-crystal averaging methods

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Protein & Cell 2010年第5期1卷 453-458页

作者： Jing Su Yang Li neil shaw Weihong Zhou Min Zhang Hao Xu Bi-Cheng Wang Zhi-Jie Liu National Laboratory of Biomacromolecules Institute of BiophysicsChinese Academy of SciencesBeijing 100101China College of Life Sciences Nankai UniversityTianjin 300071China School of Life Sciences Anhui UniversityHefei 230039China Department of Biochemistry and Molecular Biology University of GeorgiaAtlantaGA 30605USA

Sometimes crystals cannot diffract X-rays beyond 3.0Åresolution due to the intrinsic flexibility associated with the *** resolution diffraction data not only pose a challenge to structure determination,but also hamper interpretation of mechanistic *** of a 25.6 kDa non-Pfam,hypothetical protein,PF2046,diffracted X-rays to 3.38Åresolution.A combination of SeMet derived heavy atom positions with multiple cycles of B-factor sharpening,multi-crystal averaging,restrained refinement followed by manual inspection of electron density and model building resulted in a final model with a R value of 23.5(R_(free)=24.7).The asymmetric unit was large and consisted of six molecules arranged as a homodimer of *** of the structure revealed the presence of a RNA binding domain suggesting a role for PF2046 in the processing of nucleic acids.

关键词： low resolution diffraction PF2046 Bfactor sharpening a homodimer of trimers

Reductive methylation of surface lysines improves protein crystal quality

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Reductive methylation of surface lysines improves protein cr...

第十次中国生物物理学术大会

作者： neil shaw 中国科学院生物物理研究所

＜正＞Last decade saw a number of new robotics introduced to speed up the processes leading to structure determination. However, in spite of several dramatic technological advances in automation and information science, the key step for successful structure determination-production of high quality crystals remains to be a resource intensive bottleneck.

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Structural insight into acute intermittent porphyria

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Structural insight into acute intermittent porphyria

第十一次中国生物物理学术大会暨第九届全国会员代表大会

作者： Andrzej Joachimiak neil shaw Structural Biology Center Advanced Photon SourceArgonne National Laboratory National Laboratory of Biomacromolecules Institute of BiophysicsChinese Academy of Sciences

＜正＞Acute intermittent porphyria（AIP）,an inherited disease of heme biosynthesis,is one of the most common type of the *** activity of the enzyme porphobilinogen

关键词： human porphobilinogen deaminase X-ray structure heme biosynthesis porphobilinogen hinge

Structural Basis and Catalytic Mechanism for the Dual Functional Endo-b-N-Acetylglucosaminidase A

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生物物理学报 2009年第S1期25卷 370-370页

作者： neil shaw 1National Laboratory of Biomacromolecules Institute of BiophysicsChinese Academy of Sciences

Endo-b-N-acetylglucosaminidases(ENGases) are dual specificity enzymes with an ability to catalyze hydrolysis and transglycosylation reactions. Recently, these enzymes have

关键词： Endo-A / X-ray structure / glycoprotein / Man3GlcNAc-thiazoline / GlcNAc-Asn

New insights into the structural basis of DNA recognition by HINa and HINb domains of IFI16

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Journal of Molecular Cell Biology 2016年第1期8卷 51-61页

作者： Xiangmin Ni Heng Ru Feng Ma Lixia Zhao neil shaw Yingang Feng Wei Ding Weibin Gong Qiaofeng Wang Songying Ouyang Genhong Cheng Zhi-Jie Liu Institute of Molecular and Clinical Medicine Kunming Medical UniversityKunming 650500China National Laboratory of Biomacromolecules Institute of BiophysicsChinese Academy of SciencesBeijing 100101China Department of Microbiology Immunology and Molecular GeneticsUniversity of California Los AngelesLos AngelesCA 90095USA The Qingdao Engineering Laboratory of Single Cell Oil and Shandong Provincial Key Laboratory of Energy Genetics Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101China iHuman Institute ShanghaiTech UniversityShanghai 201210China

Interferon gamma-inducible protein 16(IFI16)senses DNA in the cytoplasm and the nucleus by using two tandem hematopoietic interferon-inducible nuclear(HIN)domains,HINa and HINb,through the cooperative assembly of IFI16 filaments on double-stranded DNA(dsDNA).The role of HINa in sensing DNA is not clearly ***,we describe the crystal structure of the HINa domain in complex with DNA at 2.55A°resolution and provide the first insight into the mode of DNA binding by the HINa *** structure reveals the presence of two oligosaccharide/nucleotide-binding(OB)folds with a unique DNA-binding *** uses loop L45 of the canonical OB2 fold to bind to the DNA *** dsDNA is recognized as two single strands of ***,deletion of HINb compromises the ability of IFI16 to induce IFN-b,while HINa mutants impaired in DNAbinding enhance the production of *** results shed light on the roles of IFI16 HIN domains in DNA recognition and innate immune responses.

关键词： interferon gamma-inducible protein 16(IFI16) hematopoietic interferon-inducible nuclear(HIN)domain DNA recognition innate immune responses

Crystal Structure of Cth-1438, a Glucose/ribitol dehydrogenase from Clostridium thermocellum

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Crystal Structure of Cth-1438, a Glucose/ribitol dehydrogena...

The 4th ISGO International Conference on Structural Genomics

作者： neil shaw John Rose William Duax National Lab of Biomacromolecules.Institute of Biovhvsics.CAS.15 Datun Road Beijing 100101China Southeast Collaboratory for Structural Genomics Department of Biochemistry and Molecular Biology University of GeorgiaGA 30602USA Hauptman-Woodward Medical Research Institute Buffalo NY 14203-1102USA

＜正＞Cth-1438, a 26.1 kDa protein from Clostridium thermocellum, is annotated as Glucose/ribitol dehydrogenase from the sequence analysis. Protein Cth-1438 has been expressed, purified and crystallized. X-ray diffraction data were collected to a resolution of 1.90 A on SER-CAT beamlines at APS. The crystals belong to

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