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2nuj

    Table of contents
    1. 1. Protein Summary
    2. 2. Ligand Summary
    3. 3. References

    Title Crystal structure of thioesterase superfamily (YP_509914.1) from Jannaschia Sp. CCS1 at 2.00 A resolution. To be published
    Site JCSG
    PDB Id 2nuj Target Id 366909
    Molecular Characteristics
    Source Jannaschia sp. ccs1
    Alias Ids TPS1488,YP_509914.1, 90347 Molecular Weight 17953.50 Da.
    Residues 162 Isoelectric Point 6.19
    Sequence mtlppyhtplpaetlralsipapwtfgladrvrfgeldaighvnhtaylrwyesfrlpflkarhvtdyg ptsprlvlkqvhctylaemgmgedyvitgrvsnfrttsftmefacwrlgdavectsegsavvvllnrdg sgrypipeagrasfvtedgvlaag
      BLAST   FFAS

    Structure Determination
    Method XRAY Chains 2
    Resolution (Å) 2.00 Rfree 0.187
    Matthews' coefficent 3.19 Rfactor 0.155
    Waters 221 Solvent Content 61.45

    Ligand Information
    Ligands
    Metals

    Jmol

     
    Google Scholar output for 2nuj
    1. Decision-making in structure solution using Bayesian estimates of map quality: the PHENIX AutoSol wizard
    TC Terwilliger, PD Adams, RJ Read - Section D: Biological , 2009 - scripts.iucr.org
     
    2. Analysis of proteins with the'hot dog'fold: Prediction of function and identification of catalytic residues of hypothetical proteins
    LS Pidugu, K Maity, K Ramaswamy - BMC structural , 2009 - biomedcentral.com
     
    3. Function-Biased Choice of Additives for Optimization of Protein Crystallization: The Case of the Putative Thioesterase PA5185 from Pseudomonas aeruginosa PAO1
    M Chruszcz, MD Zimmerman, S Wang - Crystal Growth and , 2008 - ACS Publications
     
    4. Structure of the putative thioesterase protein TTHA1846 from Thermus thermophilus HB8 complexed with coenzyme A and a zinc ion
    T Hosaka, K Murayama, M Kato-Murayama - Section D: Biological , 2009 - scripts.iucr.org
     

    Protein Summary

    Protein encoded by YP_509914 (locus name: Jann_1972) from Jannaschia sp. CCS1 has significant sequence similarity to thioesterases from cd00586, Pfam01643, and COG0824).

    Glu53, Leu75, Leu77, Arg104, Thr105, Thr106,  and Ser107 correspond to the active site residues from protein structure 1LO7 (PubMed 11997398, PubMed 12907670, PubMed 12907670).

    FATCAT top hit is to putative thioesterase (2av9A; FATCAT score 333.64). DALI top hit is to unknown (PDB: 2hlj-A; Z-score 13.4; RMSD 2.0), 4-hydroxybenzoyl coa thioesterase (PDB: 1bvq-A; Z-score 13.4; RMSD 2.3) and several other thioesterases (hydrolases).

    The most conserved residues (determined with SAM-T06 server) are: Tyr84, Asp38, Val 32, Glu36, Glu92, Pro145, and Asn135.Tyr84, Asp38, Val 32, Glu36, Glu92, Pro145, and Asn135.

    Phylogenetic profile analysis by STRING server indicates functional association between YP_509914 and Jann_3247 (UniProt:Q28M98).




    Ligand Summary



    References

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