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Sodium in PDB 5flr: Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination

Enzymatic activity of Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination

All present enzymatic activity of Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination:
4.2.1.1;

Protein crystallography data

The structure of Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination, PDB code: 5flr was solved by L.A.Woods, O.Dolezal, B.Ren, J.H.Ryan, T.S.Peat, S.A.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.93 / 1.68
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.395, 41.628, 72.267, 90.00, 104.61, 90.00
R / Rfree (%) 14.7 / 20.5

Other elements in 5flr:

The structure of Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination (pdb code 5flr). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination, PDB code: 5flr:

Sodium binding site 1 out of 1 in 5flr

Go back to Sodium Binding Sites List in 5flr
Sodium binding site 1 out of 1 in the Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na1264

b:40.6
occ:1.00
 O A:HOH2111 2.4 23.6 1.0
OD1 A:ASP72 3.0 18.9 1.0
O A:HOH2135 3.1 14.9 1.0
O A:PHE70 3.4 14.5 1.0
CG A:ASP72 3.7 19.7 1.0
O A:HOH2113 3.8 24.0 1.0
OD2 A:ASP72 4.0 17.9 1.0
CG1 A:ILE91 4.2 13.2 1.0
CD1 A:ILE91 4.4 15.3 1.0
C A:PHE70 4.6 14.3 1.0
N A:ASP72 4.7 16.3 1.0
O A:ILE91 4.7 10.5 1.0
CB A:ASP72 4.9 16.4 1.0

Reference:

L.Woods, O.Dolezal, B.Ren, J.H.Ryan, T.S.Peat, S.Poulsen. Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination. J.Med.Chem. V. 59 2192 2016.
ISSN: ISSN 0022-2623
PubMed: 26882437
DOI: 10.1021/ACS.JMEDCHEM.5B01940
Page generated: Tue Dec 15 10:59:12 2020

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