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Chlorine in PDB 5fnk: 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: 5fnk 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) 69.88 / 1.59
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.350, 41.516, 72.157, 90.00, 104.42, 90.00
R / Rfree (%) 14.7 / 19.5

Other elements in 5fnk:

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 (Na) 2 atoms

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 5fnk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination, PDB code: 5fnk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5fnk

Go back to Chlorine Binding Sites List in 5fnk
Chlorine binding site 1 out of 2 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:Cl1267

b:29.0
occ:0.80
 CL1 A:5OO1267 0.0 29.0 0.8
C06 A:5OO1267 1.7 20.9 0.8
C05 A:5OO1267 2.7 22.1 0.8
C08 A:5OO1267 2.7 22.2 0.8
C04 A:5OO1267 3.0 28.0 0.8
CG1 A:VAL121 3.5 8.3 1.0
CD2 A:LEU198 3.6 11.4 1.0
CZ A:PHE131 3.8 13.9 1.0
C12 A:5OO1267 3.9 24.6 0.8
C09 A:5OO1267 4.0 22.4 0.8
C03 A:5OO1267 4.0 20.8 0.8
CG2 A:VAL121 4.0 7.9 1.0
CD1 A:LEU141 4.1 10.1 1.0
NE2 A:GLN92 4.1 14.6 1.0
CB A:VAL121 4.3 7.3 1.0
CE1 A:PHE131 4.3 11.7 1.0
O A:HOH2145 4.4 33.4 1.0
C11 A:5OO1267 4.5 22.7 0.8
CG A:LEU198 4.8 10.1 1.0
CE2 A:PHE131 4.9 15.6 1.0
CD1 A:LEU198 5.0 12.1 1.0

Chlorine binding site 2 out of 2 in 5fnk

Go back to Chlorine Binding Sites List in 5fnk
Chlorine binding site 2 out of 2 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 2 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:Cl1267

b:24.3
occ:0.80
 CL2 A:5OO1267 0.0 24.3 0.8
C09 A:5OO1267 1.7 22.4 0.8
C08 A:5OO1267 2.6 22.2 0.8
C11 A:5OO1267 2.8 22.7 0.8
CD A:PRO202 3.8 9.6 1.0
C06 A:5OO1267 3.9 20.9 0.8
C12 A:5OO1267 4.0 24.6 0.8
CD1 A:LEU198 4.1 12.1 1.0
CE2 A:PHE131 4.1 15.6 1.0
CG A:PRO202 4.2 9.8 1.0
O A:HOH2089 4.5 34.2 1.0
C05 A:5OO1267 4.5 22.1 0.8
CZ A:PHE131 4.6 13.9 1.0
CG1 A:VAL135 4.7 10.9 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 08:04:15 2024

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