Fluorine in PDB 4i9o: Crystal Structure of Gackix L664C Tethered to 1-10

All present enzymatic activity of Crystal Structure of Gackix L664C Tethered to 1-10:
2.3.1.48;

The structure of Crystal Structure of Gackix L664C Tethered to 1-10, PDB code: 4i9o was solved by N.Wang, J.L.Meagher, J.A.Stuckey, A.K.Mapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.07 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	48.330, 48.330, 85.464, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.3

The structure of Crystal Structure of Gackix L664C Tethered to 1-10 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Gackix L664C Tethered to 1-10 (pdb code 4i9o). 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 Gackix L664C Tethered to 1-10, PDB code: 4i9o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Gackix L664C Tethered to 1-10


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 Gackix L664C Tethered to 1-10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:49.2 occ:1.00 F1 A:KI1701 0.0 49.2 1.0 C12 A:KI1701 1.3 48.4 1.0 F3 A:KI1701 2.1 47.4 1.0 F2 A:KI1701 2.1 49.0 1.0 C11 A:KI1701 2.4 46.6 1.0 C13 A:KI1701 3.0 49.3 1.0 CL A:KI1701 3.1 56.1 1.0 N A:ALA632 3.3 18.5 1.0 CG A:TYR631 3.3 27.1 1.0 C A:TYR631 3.3 21.8 1.0 CG2 A:VAL635 3.4 27.4 1.0 CA A:ALA632 3.4 19.4 1.0 C10 A:KI1701 3.4 45.3 1.0 O A:TYR631 3.5 22.5 1.0 CD2 A:TYR631 3.5 29.6 1.0 CD1 A:TYR631 3.7 28.4 1.0 CB A:TYR631 3.7 23.2 1.0 CE2 A:TYR631 4.0 31.3 1.0 CB A:ALA632 4.1 19.7 1.0 CE1 A:TYR631 4.2 30.1 1.0 CA A:TYR631 4.2 19.4 1.0 CB A:VAL635 4.2 26.6 1.0 CZ A:TYR631 4.3 37.1 1.0 C14 A:KI1701 4.3 49.0 1.0 C A:ALA632 4.6 22.3 1.0 C9 A:KI1701 4.6 45.8 1.0 O A:LEU628 4.8 23.8 1.0 O A:ALA632 4.9 22.0 1.0 C15 A:KI1701 5.0 47.0 1.0 CG1 A:VAL635 5.0 26.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Gackix L664C Tethered to 1-10


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 Gackix L664C Tethered to 1-10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:49.0 occ:1.00 F2 A:KI1701 0.0 49.0 1.0 C12 A:KI1701 1.3 48.4 1.0 F1 A:KI1701 2.1 49.2 1.0 F3 A:KI1701 2.2 47.4 1.0 C11 A:KI1701 2.3 46.6 1.0 C13 A:KI1701 2.9 49.3 1.0 CL A:KI1701 3.0 56.1 1.0 C10 A:KI1701 3.4 45.3 1.0 CB A:LEU607 3.5 19.1 1.0 CD1 A:ILE611 3.7 57.0 1.0 CB A:ALA632 3.9 19.7 1.0 CA A:ALA632 4.0 19.4 1.0 O A:LEU607 4.0 23.7 1.0 C A:LEU607 4.1 24.1 1.0 CD2 A:LEU607 4.1 30.0 1.0 CD1 A:ILE660 4.2 42.2 1.0 C14 A:KI1701 4.2 49.0 1.0 CG A:LEU607 4.3 26.8 1.0 CA A:LEU607 4.3 17.8 1.0 N A:ALA632 4.3 18.5 1.0 C9 A:KI1701 4.6 45.8 1.0 CG1 A:ILE611 4.6 42.6 1.0 N A:VAL608 4.6 19.4 1.0 CD1 A:LEU607 4.7 28.8 1.0 CG2 A:VAL635 4.8 27.4 1.0 C15 A:KI1701 4.9 47.0 1.0 C A:TYR631 4.9 21.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Gackix L664C Tethered to 1-10


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 Gackix L664C Tethered to 1-10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:47.4 occ:1.00 F3 A:KI1701 0.0 47.4 1.0 C12 A:KI1701 1.3 48.4 1.0 F1 A:KI1701 2.1 49.2 1.0 F2 A:KI1701 2.2 49.0 1.0 C11 A:KI1701 2.4 46.6 1.0 C10 A:KI1701 2.7 45.3 1.0 CD1 A:ILE660 3.3 42.2 1.0 CG2 A:VAL635 3.5 27.4 1.0 C13 A:KI1701 3.6 49.3 1.0 C9 A:KI1701 4.1 45.8 1.0 CD2 A:LEU607 4.1 30.0 1.0 CB A:VAL635 4.2 26.6 1.0 CG1 A:VAL635 4.3 26.3 1.0 CL A:KI1701 4.4 56.1 1.0 CG1 A:ILE660 4.6 37.3 1.0 O1 A:KI1701 4.6 48.5 1.0 CE2 A:TYR631 4.8 31.3 1.0 CB A:LEU607 4.8 19.1 1.0 C14 A:KI1701 4.8 49.0 1.0 CD2 A:TYR631 4.8 29.6 1.0 CG A:LEU607 4.9 26.8 1.0 CA A:ALA632 4.9 19.4 1.0 CZ A:TYR631 4.9 37.1 1.0 C15 A:KI1701 4.9 47.0 1.0

N.Wang, C.Y.Majmudar, W.C.Pomerantz, J.K.Gagnon, J.D.Sadowsky, J.L.Meagher, T.K.Johnson, J.A.Stuckey, C.L.Brooks, J.A.Wells, A.K.Mapp. Ordering A Dynamic Protein Via A Small-Molecule Stabilizer. J.Am.Chem.Soc. V. 135 3363 2013.
ISSN: ISSN 0002-7863
PubMed: 23384013
DOI: 10.1021/JA3122334