The Open Protein Structure Annotation Network
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    Table of contents
    1. 1. Protein Summary
    2. 2. Ligand Summary

    Title Crystal structure of putative nitroreductase in complex with FMN (YP_001815433.1) from EXIGUOBACTERIUM SP. 255-15 at 1.85 A resolution. To be published
    Site JCSG
    PDB Id 3ge6 Target Id 390836
    Molecular Characteristics
    Source Exiguobacterium sibiricum 255-15
    Alias Ids TPS18288,YP_001815433.1,, 85563 Molecular Weight 23390.55 Da.
    Residues 211 Isoelectric Point 4.71
    Sequence mttqtatdfmeivkgrrsirnydtnvkiskeemtqileeatlapssvnmqpwrflvidseegkatlapl akfnqvqvetssaviavfgdmkaidqleniydtavekglmpqevrdrqvpaiqgmyenvpasalkdsil idsglvsmqlmlvarahgydtnpiggyekdqiaeafgmekdryvpvmllsigkavdagypsvrlpindi adwk
      BLAST   FFAS

    Structure Determination
    Method XRAY Chains 2
    Resolution (Å) 1.85 Rfree 0.213
    Matthews' coefficent 2.14 Rfactor 0.169
    Waters 466 Solvent Content 42.65

    Ligand Information


    Google Scholar output for 3ge6

    Protein Summary

    The gene Exig_2970 from Exiguobacterium sibiricum 255-15 encodes for a nitroreductase family protein (PF00881).

    It is present as a dimer in the crystal structure and crystal packing analysis suggests that this dimer should be the stable oligomeic form in solution. A Flavin mononucleotide (FMN) molecule is modeled at the putative active site in both protomers.


     Fig 1. Dimer of 390836 in asu.


    During the refinement, the FMN restraints dictionary was modified to allow bending of the isoalloxazine ring along the N5-N10 virtual azis resulting in an improved fit between the FMN coordinates and electron density. The final FMN model is shown in the Figure below.




    Fig 2. Final FMN model (atom color, stick) is shown in the omit map (1 sigma). Please notice a slight bending

    along the N5-N10 virtual axis.


    Other protein structures that are most similar in structure (by DALI) to this protein are 3bem (putative NAD(P)H nitroreductase YDFN, Z=24.2, 1.9A rmsd, 202 Ca aligned, 29% id, JCSG target), 2b67 (nitroreductase, Z=23.7, 1.9A rmsd, 198 Ca aligned, 28% id, MCSG target). 1nox (NADH oxidase, Z=23.3, 2.0A rmsd, 199 aligned, 28% id), 1nec (nitroreductase, Z=21.8, 2.0A rmsd, 203 Ca aligned, 26% id).



    Fig 3.  The residues interacting with the FMN (red) are shown as stick (atomic color). They are Ser18, Arg20, Asn73, Gln76, Gly163, Gly164, Ser199, Arg201. 




    Hecht, H.J.,  Erdmann, H.,  Park, H.J.,  Sprinzl, M.,  Schmid, R.D. (1995) Crystal structure of NADH oxidase from Thermus thermophilus. Nat.Struct.Biol. 2: 1109-1114
    Abstract ]    View PubMed Abstract at NCBI

    Ligand Summary


    A Flavin mononucleotide (FMN) molecule is modeled at the putative active site in both protomers.




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