Chlorine in PDB 5fni: 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: 5fni 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)*	69.81 / 1.60
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.687, 41.544, 72.090, 90.00, 104.44, 90.00
*R / R_free (%)*	14.9 / 19.3

Other elements in 5fni:

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 5fni). 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: 5fni:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5fni

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Chlorine Binding Sites List in 5fni

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:Cl1265 b:19.3 occ:1.00	CL4	A:YIH1265	0.0	19.3	1.0
	C3	A:YIH1265	1.8	15.6	1.0
	C5	A:YIH1265	2.7	16.1	1.0
	C2	A:YIH1265	2.7	18.0	1.0
	CL1	A:YIH1265	3.1	23.3	1.0
	CG	A:GLN92	3.7	9.8	1.0
	CD	A:GLN92	3.7	11.6	1.0
	NE2	A:GLN92	3.9	15.2	1.0
	CZ	A:PHE131	3.9	13.7	1.0
	C6	A:YIH1265	4.0	15.9	1.0
	C15	A:YIH1265	4.0	16.0	1.0
	CG1	A:VAL121	4.2	10.0	1.0
	CE1	A:PHE131	4.3	14.2	1.0
	OE1	A:GLN92	4.3	11.6	1.0
	CG2	A:VAL121	4.5	8.9	1.0
	C7	A:YIH1265	4.5	13.5	1.0
	CB	A:VAL121	4.6	8.7	1.0
	CE2	A:PHE131	4.7	18.6	1.0
	O	A:HOH2094	4.8	36.4	1.0
	CG2	A:ILE91	4.9	11.3	1.0
	O	A:HOH2122	5.0	31.3	1.0

Chlorine binding site 2 out of 2 in 5fni

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Chlorine Binding Sites List in 5fni

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:Cl1265 b:23.3 occ:1.00	CL1	A:YIH1265	0.0	23.3	1.0
	C2	A:YIH1265	1.7	18.0	1.0
	C15	A:YIH1265	2.7	16.0	1.0
	C3	A:YIH1265	2.7	15.6	1.0
	CL4	A:YIH1265	3.1	19.3	1.0
	CD2	A:LEU198	3.6	11.4	1.0
	O	A:HOH2094	3.7	36.4	1.0
	CZ	A:PHE131	3.7	13.7	1.0
	C5	A:YIH1265	3.9	16.1	1.0
	CD1	A:LEU141	3.9	11.8	1.0
	C7	A:YIH1265	4.0	13.5	1.0
	CG1	A:VAL121	4.0	10.0	1.0
	O	A:HOH2211	4.2	24.4	1.0
	CE1	A:PHE131	4.3	14.2	1.0
	C6	A:YIH1265	4.4	15.9	1.0
	CG2	A:VAL121	4.6	8.9	1.0
	N11	A:YIH1265	4.7	10.4	1.0
	CG	A:LEU198	4.7	9.9	1.0
	CD1	A:LEU198	4.7	12.9	1.0
	CE2	A:PHE131	4.8	18.6	1.0
	CB	A:VAL121	4.9	8.7	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 08:03:53 2024

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