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Chlorine in PDB 5fnh: 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: 5fnh 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) 70.06 / 1.66
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.276, 41.460, 72.327, 90.00, 104.40, 90.00
R / Rfree (%) 13.7 / 18

Other elements in 5fnh:

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 5fnh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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: 5fnh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5fnh

Go back to Chlorine Binding Sites List in 5fnh
Chlorine binding site 1 out of 4 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:36.9
occ:0.40
 CL1 A:YIP1266 0.0 36.9 0.4
C2 A:YIP1266 1.7 25.0 0.4
C13 A:YIP1266 1.9 16.8 0.6
C3 A:YIP1266 2.7 25.5 0.4
C12 A:YIP1266 2.7 17.1 0.6
C14 A:YIP1266 2.7 25.6 0.4
C14 A:YIP1266 2.7 21.7 0.6
O A:HOH2253 3.3 13.3 1.0
C4 A:YIP1266 3.9 15.9 0.6
C2 A:YIP1266 3.9 17.1 0.6
CD A:PRO202 3.9 9.9 1.0
CD1 A:LEU198 3.9 11.2 1.0
C13 A:YIP1266 4.0 17.4 0.4
C4 A:YIP1266 4.0 19.9 0.4
O A:PRO201 4.1 10.2 1.0
OG1 A:THR200 4.2 10.9 1.0
O A:HOH2216 4.3 26.8 1.0
C3 A:YIP1266 4.4 15.4 0.6
C12 A:YIP1266 4.4 19.6 0.4
CD2 A:LEU198 4.8 9.0 1.0
N A:PRO202 4.9 8.9 1.0
C A:PRO201 4.9 8.0 1.0
CG A:LEU198 4.9 8.6 1.0
CG A:PRO202 4.9 10.6 1.0
O5 A:YIP1266 5.0 14.1 0.6

Chlorine binding site 2 out of 4 in 5fnh

Go back to Chlorine Binding Sites List in 5fnh
Chlorine binding site 2 out of 4 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:Cl1266

b:22.1
occ:0.60
 CL1 A:YIP1266 0.0 22.1 0.6
C2 A:YIP1266 1.7 17.1 0.6
O A:HOH2125 2.3 39.5 1.0
C13 A:YIP1266 2.6 17.4 0.4
C14 A:YIP1266 2.7 21.7 0.6
C3 A:YIP1266 2.7 15.4 0.6
C14 A:YIP1266 3.0 25.6 0.4
CG A:GLN92 3.6 9.5 1.0
CZ A:PHE131 3.6 12.7 1.0
C12 A:YIP1266 3.7 19.6 0.4
NE2 A:GLN92 3.8 16.2 1.0
CD A:GLN92 3.9 11.2 1.0
C13 A:YIP1266 4.0 16.8 0.6
C4 A:YIP1266 4.0 15.9 0.6
CE1 A:PHE131 4.0 11.0 1.0
C2 A:YIP1266 4.1 25.0 0.4
CG1 A:VAL121 4.2 6.4 1.0
CE2 A:PHE131 4.3 13.7 1.0
C12 A:YIP1266 4.5 17.1 0.6
CG2 A:ILE91 4.5 8.7 1.0
OE1 A:GLN92 4.6 10.0 1.0
CB A:VAL121 4.6 6.5 1.0
C4 A:YIP1266 4.7 19.9 0.4
CG2 A:VAL121 4.7 6.8 1.0
C3 A:YIP1266 4.9 25.5 0.4
CD1 A:PHE131 4.9 9.4 1.0
CB A:GLN92 5.0 7.9 1.0

Chlorine binding site 3 out of 4 in 5fnh

Go back to Chlorine Binding Sites List in 5fnh
Chlorine binding site 3 out of 4 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 3 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:24.9
occ:0.40
 CL1 A:YIP1267 0.0 24.9 0.4
C2 A:YIP1267 1.7 16.4 0.4
C13 A:YIP1267 2.2 37.1 0.4
C14 A:YIP1267 2.7 14.2 0.4
C3 A:YIP1267 2.7 17.1 0.4
C14 A:YIP1267 3.1 36.5 0.4
C12 A:YIP1267 3.1 35.7 0.4
OD2 A:ASP180 3.4 18.3 1.0
N A:GLY183 3.5 8.7 1.0
CG A:ASP180 3.5 12.5 1.0
CB A:ASP180 3.8 11.0 1.0
CA A:GLY183 3.8 8.8 1.0
C13 A:YIP1267 4.0 15.9 0.4
C4 A:YIP1267 4.0 17.0 0.4
O A:ASP180 4.1 9.2 1.0
OD1 A:ASP180 4.1 10.3 1.0
C A:ARG182 4.2 8.6 1.0
O A:HOH2178 4.2 16.6 1.0
CB A:ARG182 4.3 9.3 1.0
C2 A:YIP1267 4.3 37.4 0.4
C4 A:YIP1267 4.4 35.8 0.4
C12 A:YIP1267 4.5 16.7 0.4
CA A:ARG182 4.6 9.5 1.0
O A:HOH2092 4.7 32.3 1.0
C A:ASP180 4.8 8.4 1.0
N A:ARG182 4.9 8.5 1.0
O A:ARG182 4.9 9.8 1.0
C3 A:YIP1267 4.9 37.0 0.4
CA A:ASP180 4.9 9.1 1.0

Chlorine binding site 4 out of 4 in 5fnh

Go back to Chlorine Binding Sites List in 5fnh
Chlorine binding site 4 out of 4 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 4 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:32.9
occ:0.40
 CL1 A:YIP1267 0.0 32.9 0.4
C2 A:YIP1267 1.7 37.4 0.4
C13 A:YIP1267 2.1 15.9 0.4
C14 A:YIP1267 2.7 36.5 0.4
C3 A:YIP1267 2.7 37.0 0.4
C14 A:YIP1267 3.0 14.2 0.4
C12 A:YIP1267 3.1 16.7 0.4
O A:HOH2205 3.5 21.1 1.0
O A:HOH2204 3.5 20.0 1.0
C4 A:YIP1267 3.9 35.8 0.4
C13 A:YIP1267 3.9 37.1 0.4
C2 A:YIP1267 4.3 16.4 0.4
C4 A:YIP1267 4.3 17.0 0.4
O A:ARG182 4.4 9.8 1.0
C12 A:YIP1267 4.4 35.7 0.4
C3 A:YIP1267 4.8 17.1 0.4

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 08:03:53 2024

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