Fluorine in PDB 6e69: Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Enzymatic activity of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

All present enzymatic activity of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments:
3.4.21.37;

Protein crystallography data

The structure of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments, PDB code: 6e69 was solved by D.W.Wolan, J.L.Woehl, S.Kitamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	46.81 / 2.33
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	69.470, 124.590, 126.704, 90.00, 90.00, 90.00
*R / R_free (%)*	19.3 / 24.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments (pdb code 6e69). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments, PDB code: 6e69:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6e69

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Fluorine Binding Sites List in 6e69

Fluorine binding site 1 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F306 b:76.4 occ:1.00	F1	A:HVP306	0.0	76.4	1.0
	S1	A:HVP306	1.6	70.0	1.0
	O1	A:HVP306	2.4	60.3	1.0
	O2	A:HVP306	2.4	63.4	1.0
	C1	A:HVP306	2.6	59.8	1.0
	C6	A:HVP306	2.8	61.9	1.0
	CD1	A:PHE192	3.8	54.2	1.0
	C2	A:HVP306	3.9	56.8	1.0
	C5	A:HVP306	4.1	56.9	1.0
	CE1	A:PHE192	4.4	55.4	1.0
	S2	A:HVP306	4.7	79.2	1.0
	CG	A:PHE192	4.8	51.4	1.0
	C3	A:HVP306	4.9	51.4	1.0
	CB	A:PHE192	5.0	46.8	1.0
	NE2	A:HIS57	5.0	39.8	1.0

Fluorine binding site 2 out of 4 in 6e69

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Fluorine Binding Sites List in 6e69

Fluorine binding site 2 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F306 b:61.8 occ:1.00	F1	B:HVP306	0.0	61.8	1.0
	S1	B:HVP306	1.6	66.4	1.0
	O	B:HOH468	2.1	45.8	1.0
	O2	B:HVP306	2.4	56.0	1.0
	O1	B:HVP306	2.4	65.3	1.0
	C1	B:HVP306	2.6	54.3	1.0
	OG	B:SER195	3.1	43.1	1.0
	C2	B:HVP306	3.3	52.1	1.0
	S2	B:HVP306	3.5	63.8	1.0
	C6	B:HVP306	3.6	56.1	1.0
	CB	B:SER195	3.7	40.3	1.0
	CD1	B:PHE192	3.8	52.7	1.0
	O4	B:HVP306	3.8	48.1	1.0
	NE2	B:HIS57	4.1	35.0	1.0
	CE1	B:PHE192	4.2	54.2	1.0
	N	B:GLY193	4.4	35.3	1.0
	C3	B:HVP306	4.6	48.4	1.0
	CD2	B:HIS57	4.7	36.0	1.0
	CA	B:PHE192	4.7	39.7	1.0
	CG	B:PHE192	4.7	50.3	1.0
	C5	B:HVP306	4.8	51.8	1.0
	O3	B:HVP306	4.8	47.1	1.0

Fluorine binding site 3 out of 4 in 6e69

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Fluorine Binding Sites List in 6e69

Fluorine binding site 3 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:F305 b:82.9 occ:1.00	F1	C:HVP305	0.0	82.9	1.0
	S1	C:HVP305	1.6	87.6	1.0
	O1	C:HVP305	2.4	79.5	1.0
	O2	C:HVP305	2.5	74.7	1.0
	C1	C:HVP305	2.6	73.9	1.0
	O	C:HOH462	3.0	59.9	1.0
	OG	C:SER195	3.0	61.9	1.0
	C2	C:HVP305	3.2	71.0	1.0
	S2	C:HVP305	3.4	0.7	1.0
	C6	C:HVP305	3.6	71.7	1.0
	O4	C:HVP305	3.8	62.0	1.0
	CB	C:SER195	3.8	49.4	1.0
	CD1	C:PHE192	3.8	62.1	1.0
	CE1	C:PHE192	4.1	65.0	1.0
	NE2	C:HIS57	4.3	52.1	1.0
	N	C:GLY193	4.3	41.7	1.0
	C3	C:HVP305	4.5	67.2	1.0
	CA	C:PHE192	4.7	50.2	1.0
	CG	C:PHE192	4.7	58.0	1.0
	O3	C:HVP305	4.7	69.0	1.0
	C5	C:HVP305	4.7	67.9	1.0
	CD2	C:HIS57	4.9	44.8	1.0
	O	C:PHE41	5.0	39.0	1.0
	N	C:SER195	5.0	43.1	1.0

Fluorine binding site 4 out of 4 in 6e69

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Fluorine Binding Sites List in 6e69

Fluorine binding site 4 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
D:F306 b:74.2 occ:1.00	F1	D:HVP306	0.0	74.2	1.0
	S1	D:HVP306	1.6	82.4	1.0
	O2	D:HVP306	2.4	67.7	1.0
	O1	D:HVP306	2.4	63.3	1.0
	C1	D:HVP306	2.6	71.3	1.0
	C6	D:HVP306	2.8	67.6	1.0
	CD1	D:PHE192	3.1	63.0	1.0
	CE1	D:PHE192	3.4	64.1	1.0
	C2	D:HVP306	3.9	66.0	1.0
	C5	D:HVP306	4.1	60.3	1.0
	CG	D:PHE192	4.3	61.6	1.0
	O4	D:HVP306	4.6	66.9	1.0
	S2	D:HVP306	4.7	82.9	1.0
	CZ	D:PHE192	4.8	68.2	1.0
	CB	D:PHE192	4.8	56.1	1.0
	C3	D:HVP306	4.9	61.8	1.0
	CA	D:PHE192	5.0	52.4	1.0

Reference:

D.W.Wolan, J.L.Woehl, S.Kitamura. Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments To Be Published.

Page generated: Thu Aug 1 19:26:14 2024

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