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Chlorine in PDB 5fnj: 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: 5fnj 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) 70.05 / 1.67
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.514, 41.377, 72.337, 90.00, 104.46, 90.00
R / Rfree (%) 13.8 / 18.3

Other elements in 5fnj:

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

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 5fnj

Go back to Chlorine Binding Sites List in 5fnj
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1266

b:32.1
occ:1.00
 O A:HOH2215 2.8 22.5 1.0
NZ A:LYS154 3.0 18.2 1.0
N A:SER217 3.2 9.7 1.0
O A:HOH2171 3.3 27.0 1.0
CA A:ILE216 3.6 8.2 1.0
CB A:ILE216 3.7 8.8 1.0
CD A:LYS154 3.7 13.4 1.0
O A:HOH2167 3.8 21.9 1.0
CE A:LYS154 3.8 15.3 1.0
C A:ILE216 3.9 9.0 1.0
O A:HOH2216 3.9 35.2 1.0
CG2 A:ILE216 4.0 9.8 1.0
O A:SER217 4.2 12.4 1.0
O A:HOH2202 4.2 24.1 1.0
CA A:SER217 4.3 11.4 1.0
CB A:SER217 4.4 14.8 1.0
O A:PRO215 4.6 10.7 1.0
C A:SER217 4.7 10.6 1.0
N A:ILE216 4.8 8.7 1.0
OG A:SER217 4.8 19.1 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: Fri Jul 26 08:04:16 2024

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