Chlorine in PDB 5flo: 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: 5flo 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)*	69.35 / 1.66
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.753, 41.493, 71.660, 90.00, 104.60, 90.00
*R / R_free (%)*	15.8 / 21.5

Other elements in 5flo:

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 5flo). 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: 5flo:

Chlorine binding site 1 out of 1 in 5flo

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Chlorine Binding Sites List in 5flo

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:Cl1263 b:30.2 occ:0.90	CL1	A:J4K1263	0.0	30.2	0.9
	C3	A:J4K1263	1.8	23.3	0.9
	O	A:HOH2120	2.6	35.2	1.0
	C4	A:J4K1263	2.7	23.0	0.9
	C2	A:J4K1263	2.7	19.5	0.9
	NE2	A:GLN92	2.8	9.8	0.5
	CD	A:GLN92	3.7	9.0	0.5
	CZ	A:PHE131	3.7	12.1	1.0
	CG	A:GLN92	3.9	8.2	0.5
	CG	A:GLN92	3.9	8.7	0.5
	C5	A:J4K1263	3.9	27.0	0.9
	C1	A:J4K1263	4.0	23.8	0.9
	CD	A:GLN92	4.0	8.2	0.5
	CG1	A:VAL121	4.1	7.8	1.0
	NE2	A:GLN92	4.1	8.3	0.5
	CE2	A:PHE131	4.2	13.9	1.0
	OE1	A:GLN92	4.5	8.5	0.5
	C6	A:J4K1263	4.5	19.7	0.9
	CG2	A:VAL121	4.6	7.8	1.0
	CE1	A:PHE131	4.6	14.3	1.0
	CB	A:VAL121	4.6	6.8	1.0
	OE1	A:GLN92	4.7	7.8	0.5

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 08:01:18 2024

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