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Chlorine in PDB 5flp: 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: 5flp 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) 70.01 / 1.71
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.387, 41.472, 72.287, 90.00, 104.43, 90.00
R / Rfree (%) 14.6 / 19.2

Other elements in 5flp:

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

Chlorine binding site 1 out of 3 in 5flp

Go back to Chlorine Binding Sites List in 5flp
Chlorine binding site 1 out of 3 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:Cl1264

b:29.6
occ:0.50
 CL1 A:6J51264 0.0 29.6 0.5
C4 A:6J51264 1.1 13.0 0.5
C5 A:6J51264 1.5 13.5 0.5
C2 A:6J51264 1.8 25.0 0.5
C3 A:6J51264 2.0 15.1 0.5
C6 A:6J51264 2.5 14.1 0.5
C7 A:6J51264 2.7 18.9 0.5
O8 A:6J51264 2.7 18.0 0.5
C3 A:6J51264 2.8 25.6 0.5
C2 A:6J51264 2.8 14.8 0.5
C7 A:6J51264 3.1 13.5 0.5
NE2 A:GLN92 3.6 14.8 1.0
CZ A:PHE131 3.8 16.0 1.0
C6 A:6J51264 4.0 20.4 0.5
C4 A:6J51264 4.0 21.9 0.5
CG1 A:VAL121 4.0 6.5 1.0
C9 A:6J51264 4.1 14.8 0.5
O A:HOH2090 4.1 37.4 1.0
CL1 A:6J51264 4.4 21.8 0.5
CG2 A:VAL121 4.4 7.1 1.0
O8 A:6J51264 4.4 13.8 0.5
CE1 A:PHE131 4.5 14.4 1.0
C5 A:6J51264 4.5 21.9 0.5
CD A:GLN92 4.5 11.3 1.0
C10 A:6J51264 4.7 12.6 0.5
CE2 A:PHE131 4.7 20.5 1.0
CB A:VAL121 4.7 6.6 1.0
CD2 A:LEU198 4.9 13.7 1.0
CG A:GLN92 4.9 9.4 1.0
O A:HOH2095 5.0 31.3 1.0

Chlorine binding site 2 out of 3 in 5flp

Go back to Chlorine Binding Sites List in 5flp
Chlorine binding site 2 out of 3 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:Cl1264

b:21.8
occ:0.50
 CL1 A:6J51264 0.0 21.8 0.5
C2 A:6J51264 1.7 14.8 0.5
C3 A:6J51264 2.7 15.1 0.5
C7 A:6J51264 2.7 13.5 0.5
O8 A:6J51264 2.9 13.8 0.5
CG2 A:VAL143 3.1 8.2 1.0
CD2 A:LEU198 3.1 13.7 1.0
CD1 A:LEU141 3.2 11.9 1.0
C9 A:6J51264 3.4 11.4 0.5
CG1 A:VAL121 3.7 6.5 1.0
CG2 A:VAL207 3.8 8.2 1.0
N11 A:6J51264 3.9 10.0 0.5
C6 A:6J51264 3.9 14.1 0.5
C4 A:6J51264 4.0 13.0 0.5
CG2 A:VAL121 4.4 7.1 1.0
C10 A:6J51264 4.4 10.2 0.5
CB A:LEU141 4.4 9.2 1.0
N12 A:6J51264 4.4 11.0 0.5
CL1 A:6J51264 4.4 29.6 0.5
CG A:LEU141 4.4 12.5 1.0
C5 A:6J51264 4.4 13.5 0.5
CB A:VAL143 4.5 8.0 1.0
O8 A:6J51264 4.5 18.0 0.5
CG A:LEU198 4.5 10.8 1.0
N14 A:6J51264 4.5 8.0 0.5
C10 A:6J51264 4.6 12.6 0.5
CB A:VAL121 4.6 6.6 1.0
CG1 A:VAL207 4.8 9.4 1.0
CB A:VAL207 4.9 8.4 1.0
CA A:LEU198 5.0 7.3 1.0

Chlorine binding site 3 out of 3 in 5flp

Go back to Chlorine Binding Sites List in 5flp
Chlorine binding site 3 out of 3 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:Cl1265

b:24.7
occ:0.80
 CL1 A:6J51265 0.0 24.7 0.8
C2 A:6J51265 1.7 29.3 0.8
C3 A:6J51265 2.6 30.4 0.8
C7 A:6J51265 2.8 34.9 0.8
O8 A:6J51265 3.0 37.2 0.8
C4 A:6J51264 3.3 21.9 0.5
C5 A:6J51264 3.5 21.9 0.5
CG A:PRO202 3.8 9.7 1.0
CD1 A:LEU198 3.8 14.5 1.0
CD A:PRO202 3.8 9.8 1.0
C4 A:6J51265 3.9 31.8 0.8
C3 A:6J51264 3.9 25.6 0.5
C6 A:6J51265 4.0 35.5 0.8
CG2 A:VAL135 4.2 11.4 1.0
CG1 A:VAL135 4.2 10.6 1.0
CD1 A:LEU204 4.3 13.0 1.0
C6 A:6J51264 4.3 20.4 0.5
C9 A:6J51265 4.3 34.7 0.8
CB A:VAL135 4.4 10.5 1.0
C5 A:6J51265 4.5 32.8 0.8
CE2 A:PHE131 4.5 20.5 1.0
C2 A:6J51264 4.7 25.0 0.5
C7 A:6J51264 4.8 18.9 0.5
C10 A:6J51265 5.0 32.4 0.8

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: Sat Jul 12 02:12:43 2025

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