Fluorine in PDB 8q0v: Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073)

Enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073)

All present enzymatic activity of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073), PDB code: 8q0v was solved by J.M.Mueller, S.Eckelt, G.Klebe, S.Glinca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	36.62 / 1.28
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	44.901, 72.654, 52.523, 90, 109.24, 90
*R / R_free (%)*	14.9 / 17.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073) (pdb code 8q0v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073), PDB code: 8q0v:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8q0v

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Fluorine Binding Sites List in 8q0v

Fluorine binding site 1 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F401 b:22.0 occ:0.79	F23	B:IKA401	0.0	22.0	0.8
	C22	B:IKA401	1.4	20.2	0.8
	F24	B:IKA401	2.2	20.2	0.8
	F25	B:IKA401	2.2	21.6	0.8
	C21	B:IKA401	2.4	18.5	0.8
	C20	B:IKA401	2.8	17.9	0.8
	CD1	B:PHE116	3.4	14.2	1.0
	O	B:SER115	3.5	16.6	1.0
	CE1	B:PHE116	3.6	14.7	1.0
	C26	B:IKA401	3.6	18.9	0.8
	CB	B:ASP119	3.9	21.2	1.0
	CA	B:PHE116	3.9	14.4	1.0
	C	B:SER115	4.0	15.4	1.0
	N	B:PHE116	4.1	14.3	1.0
	CG	B:PHE116	4.1	13.8	1.0
	C19	B:IKA401	4.1	17.4	0.8
	CD1	B:ILE122	4.2	15.1	1.0
	O	B:HOH646	4.2	14.4	1.0
	OD2	B:ASP119	4.2	28.2	1.0
	O	B:HOH609	4.4	33.8	1.0
	CG	B:ASP119	4.4	26.1	1.0
	CZ	B:PHE116	4.6	14.9	1.0
	CB	B:PHE116	4.6	14.1	1.0
	CB	B:SER115	4.7	18.2	1.0
	C27	B:IKA401	4.8	18.6	0.8
	CD2	B:PHE116	5.0	14.4	1.0
	CA	B:SER115	5.0	17.0	1.0
	C18	B:IKA401	5.0	17.9	0.8

Fluorine binding site 2 out of 3 in 8q0v

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Fluorine Binding Sites List in 8q0v

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F401 b:20.2 occ:0.79	F24	B:IKA401	0.0	20.2	0.8
	C22	B:IKA401	1.4	20.2	0.8
	F25	B:IKA401	2.2	21.6	0.8
	F23	B:IKA401	2.2	22.0	0.8
	C21	B:IKA401	2.3	18.5	0.8
	C26	B:IKA401	2.8	18.9	0.8
	CD1	B:PHE116	3.2	14.2	1.0
	CB	B:SER115	3.2	18.2	1.0
	N	B:PHE116	3.3	14.3	1.0
	C	B:SER115	3.3	15.4	1.0
	CE1	B:PHE116	3.3	14.7	1.0
	CG	B:PHE116	3.4	13.8	1.0
	OG	B:SER83	3.5	18.0	0.6
	C20	B:IKA401	3.5	17.9	0.8
	O	B:SER115	3.6	16.6	1.0
	CZ	B:PHE116	3.6	14.9	1.0
	CD2	B:PHE116	3.6	14.4	1.0
	CA	B:PHE116	3.7	14.4	1.0
	CE2	B:PHE116	3.8	15.3	1.0
	CB	B:SER83	3.8	17.0	0.6
	CB	B:SER83	3.8	16.9	0.4
	CA	B:SER115	3.9	17.0	1.0
	OG	B:SER83	4.0	17.3	0.4
	CB	B:PHE116	4.1	14.1	1.0
	C27	B:IKA401	4.1	18.6	0.8
	OD2	B:ASP81	4.3	21.3	1.0
	OG	B:SER115	4.5	19.7	1.0
	C19	B:IKA401	4.6	17.4	0.8
	N	B:SER115	4.8	16.9	1.0
	O	B:HOH609	4.9	33.8	1.0
	C18	B:IKA401	4.9	17.9	0.8
	O	B:HOH524	5.0	38.1	1.0

Fluorine binding site 3 out of 3 in 8q0v

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Fluorine Binding Sites List in 8q0v

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Ligand (3R,5R)-3-(2-((Methyl(Prop-2-Yn- 1-Yl)Amino)Methyl)Thiazol-4-Yl)-5-(3-(4-(Trifluoromethyl)Phenyl)-1,2, 4-Oxadiazol-5-Yl)Pyrrolidin-3-Ol (Cbws-Se-073) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F401 b:21.6 occ:0.79	F25	B:IKA401	0.0	21.6	0.8
	C22	B:IKA401	1.4	20.2	0.8
	F24	B:IKA401	2.2	20.2	0.8
	F23	B:IKA401	2.2	22.0	0.8
	C21	B:IKA401	2.3	18.5	0.8
	C26	B:IKA401	3.0	18.9	0.8
	C20	B:IKA401	3.4	17.9	0.8
	CB	B:SER115	3.6	18.2	1.0
	O	B:HOH609	3.7	33.8	1.0
	O	B:SER115	3.8	16.6	1.0
	OD2	B:ASP81	4.0	21.3	1.0
	C	B:SER115	4.1	15.4	1.0
	O	B:HOH524	4.1	38.1	1.0
	C27	B:IKA401	4.3	18.6	0.8
	OG	B:SER115	4.4	19.7	1.0
	CA	B:SER115	4.4	17.0	1.0
	OG	B:SER83	4.5	18.0	0.6
	C19	B:IKA401	4.6	17.4	0.8
	N	B:PHE116	4.7	14.3	1.0
	C18	B:IKA401	4.9	17.9	0.8

Reference:

J.M.Mueller, J.M.Mueller, S.Eckelt, G.Klebe, S.Glinca. N/A N/A.

Page generated: Wed Jul 16 06:47:16 2025

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