Fluorine in PDB 2fj0: Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached

The structure of Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached, PDB code: 2fj0 was solved by M.Wogulis, D.K.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	96.820, 96.820, 165.395, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached (pdb code 2fj0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached, PDB code: 2fj0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:38.1 occ:1.00 F1 A:TFC600 0.0 38.1 1.0 C11 A:TFC600 1.3 38.9 1.0 F2 A:TFC600 2.1 41.6 1.0 F3 A:TFC600 2.2 41.1 1.0 C10 A:TFC600 2.3 37.9 1.0 OG A:SER226 2.7 36.1 1.0 O1 A:TFC600 2.8 38.5 1.0 OH A:TYR99 2.9 23.8 1.0 N A:GLY146 3.0 22.5 1.0 NE2 A:GLN225 3.5 29.0 1.0 CA A:GLY146 3.5 22.3 1.0 C A:GLY145 3.7 21.1 1.0 C9 A:TFC600 3.7 39.1 1.0 CB A:SER226 3.8 32.2 1.0 CZ A:TYR99 3.9 25.4 1.0 CD2 A:LEU98 3.9 25.9 1.0 CA A:GLY145 4.0 19.9 1.0 N A:GLY147 4.2 25.4 1.0 CD1 A:ILE472 4.3 19.3 1.0 C A:GLY146 4.4 24.7 1.0 O A:GLY145 4.5 20.9 1.0 CE2 A:TYR99 4.6 26.5 1.0 S1 A:TFC600 4.6 41.4 1.0 CE1 A:TYR99 4.6 26.9 1.0 CG1 A:ILE472 4.7 22.4 1.0 NE2 A:HIS471 4.8 24.8 1.0 CD A:GLN225 4.8 27.4 1.0 CD2 A:HIS471 4.9 25.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:41.6 occ:1.00 F2 A:TFC600 0.0 41.6 1.0 C11 A:TFC600 1.3 38.9 1.0 F1 A:TFC600 2.1 38.1 1.0 F3 A:TFC600 2.2 41.1 1.0 C10 A:TFC600 2.4 37.9 1.0 OG A:SER226 2.7 36.1 1.0 C9 A:TFC600 3.0 39.1 1.0 CD2 A:HIS471 3.3 25.4 1.0 NE2 A:HIS471 3.5 24.8 1.0 CD2 A:LEU98 3.6 25.9 1.0 O1 A:TFC600 3.6 38.5 1.0 CZ A:PHE361 3.6 26.6 1.0 CE2 A:PHE361 3.7 25.4 1.0 S1 A:TFC600 4.0 41.4 1.0 CD1 A:ILE472 4.0 19.3 1.0 CB A:SER226 4.1 32.2 1.0 CG1 A:ILE472 4.2 22.4 1.0 NE2 A:GLN225 4.3 29.0 1.0 C8 A:TFC600 4.5 41.1 1.0 CG A:HIS471 4.7 26.2 1.0 OH A:TYR99 4.8 23.8 1.0 CE1 A:HIS471 4.8 26.3 1.0 N A:GLY146 4.9 22.5 1.0 CE1 A:PHE361 4.9 26.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Juvenile Hormone Esterase From Manduca Sexta, with Otfp Covalently Attached within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:41.1 occ:1.00 F3 A:TFC600 0.0 41.1 1.0 C11 A:TFC600 1.3 38.9 1.0 F1 A:TFC600 2.2 38.1 1.0 F2 A:TFC600 2.2 41.6 1.0 C10 A:TFC600 2.4 37.9 1.0 O1 A:TFC600 2.8 38.5 1.0 C9 A:TFC600 3.0 39.1 1.0 S1 A:TFC600 3.1 41.4 1.0 N A:GLY147 3.1 25.4 1.0 CA A:GLY146 3.5 22.3 1.0 N A:GLY146 3.5 22.5 1.0 C A:GLY146 3.5 24.7 1.0 OG A:SER226 3.6 36.1 1.0 CD2 A:LEU98 3.8 25.9 1.0 CA A:GLY147 3.9 27.9 1.0 C8 A:TFC600 4.1 41.1 1.0 CE1 A:PHE150 4.3 32.9 1.0 CZ A:PHE150 4.4 31.4 1.0 O A:GLY146 4.5 24.1 1.0 OH A:TYR99 4.6 23.8 1.0 C7 A:TFC600 4.6 41.5 1.0 CB A:SER226 4.7 32.2 1.0 C A:GLY145 4.7 21.1 1.0 CZ A:PHE361 4.9 26.6 1.0 CE2 A:PHE361 5.0 25.4 1.0

M.Wogulis, C.E.Wheelock, S.G.Kamita, A.C.Hinton, P.A.Whetstone, B.D.Hammock, D.K.Wilson. Structural Studies of A Potent Insect Maturation Inhibitor Bound to the Juvenile Hormone Esterase of Manduca Sexta. Biochemistry V. 45 4045 2006.
ISSN: ISSN 0006-2960
PubMed: 16566578
DOI: 10.1021/BI0521644