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Zinc in PDB 5flq: 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: 5flq 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) 69.72 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.585, 41.534, 72.013, 90.00, 104.49, 90.00
R / Rfree (%) 15.5 / 21.5

Zinc Binding Sites:

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

Zinc binding site 1 out of 1 in 5flq

Go back to Zinc Binding Sites List in 5flq
Zinc 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 Zinc with other atoms in the Zn 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:Zn1262

b:5.5
occ:0.80
 O17 A:IO21264 1.8 18.4 0.9
NE2 A:HIS94 2.0 10.5 1.0
ND1 A:HIS119 2.1 7.8 1.0
NE2 A:HIS96 2.1 8.6 1.0
C16 A:IO21264 2.5 19.6 0.9
O18 A:IO21264 2.8 18.1 0.9
CE1 A:HIS119 3.0 7.4 1.0
CD2 A:HIS94 3.0 9.4 1.0
CD2 A:HIS96 3.0 8.3 1.0
CE1 A:HIS94 3.1 9.4 1.0
CE1 A:HIS96 3.1 9.2 1.0
CG A:HIS119 3.1 7.3 1.0
CB A:HIS119 3.6 7.4 1.0
OG1 A:THR199 3.9 7.9 1.0
C15 A:IO21264 4.0 22.5 0.9
OE1 A:GLU106 4.0 8.5 1.0
NE2 A:HIS119 4.1 7.2 1.0
ND1 A:HIS94 4.1 9.3 1.0
CG A:HIS94 4.1 9.0 1.0
CG A:HIS96 4.2 8.5 1.0
ND1 A:HIS96 4.2 9.4 1.0
CD2 A:HIS119 4.2 7.4 1.0
C3 A:GOL1263 4.5 24.3 0.9
C12 A:IO21264 4.7 26.0 0.9
CD A:GLU106 5.0 8.4 1.0
CA A:HIS119 5.0 7.3 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: Sun Oct 27 16:19:22 2024

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