Fluorine in PDB 3lo2: Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant)

The structure of Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant), PDB code: 3lo2 was solved by M.Pazgier, W.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.56
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.675, 29.882, 41.552, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20

The binding sites of Fluorine atom in the Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant) (pdb code 3lo2). 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 Human Alpha-Defensin 1 (Y21A Mutant), PDB code: 3lo2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant)


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 Human Alpha-Defensin 1 (Y21A Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ A:F7185 b:29.6 occ:1.00 F1 A:TFA7185 0.0 29.6 1.0 C2 A:TFA7185 1.3 27.9 1.0 F3 A:TFA7185 2.2 24.6 1.0 F2 A:TFA7185 2.2 31.2 1.0 C1 A:TFA7185 2.3 26.9 1.0 O A:TFA7185 2.6 25.0 1.0 NH2 A:ARG15 3.2 10.9 1.0 OXT A:TFA7185 3.2 20.0 1.0 CG2 A:THR18 3.7 8.7 1.0 OG1 A:THR18 4.1 9.6 1.0 CD2 A:LEU25 4.2 9.9 1.0 CD1 A:LEU25 4.2 9.4 1.0 CZ A:ARG15 4.3 9.9 1.0 CB A:LEU25 4.5 7.9 1.0 CG A:LEU25 4.5 8.9 1.0 NH1 A:ARG15 4.5 10.9 1.0 CB A:THR18 4.5 8.7 1.0 C3 A:MPD33 4.9 28.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant)


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 Human Alpha-Defensin 1 (Y21A Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ A:F7185 b:31.2 occ:1.00 F2 A:TFA7185 0.0 31.2 1.0 C2 A:TFA7185 1.3 27.9 1.0 F1 A:TFA7185 2.2 29.6 1.0 F3 A:TFA7185 2.2 24.6 1.0 C1 A:TFA7185 2.3 26.9 1.0 O A:TFA7185 2.8 25.0 1.0 OXT A:TFA7185 3.1 20.0 1.0 C3 A:MPD33 3.4 28.2 1.0 C4 A:MPD33 3.4 31.2 1.0 C5 A:MPD33 3.7 29.8 1.0 CD1 A:LEU25 3.9 9.4 1.0 C1 A:MPD33 3.9 30.9 1.0 C2 A:MPD33 4.2 28.3 1.0 CB A:LEU25 4.3 7.9 1.0 NH2 A:ARG15 4.5 10.9 1.0 CG A:LEU25 4.6 8.9 1.0 O2 A:MPD33 4.8 33.2 1.0 O4 A:MPD33 4.8 31.8 1.0 NH1 A:ARG15 4.9 10.9 1.0 CD2 A:LEU25 4.9 9.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Alpha-Defensin 1 (Y21A Mutant)


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 Human Alpha-Defensin 1 (Y21A Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ A:F7185 b:24.6 occ:1.00 F3 A:TFA7185 0.0 24.6 1.0 C2 A:TFA7185 1.3 27.9 1.0 F1 A:TFA7185 2.2 29.6 1.0 F2 A:TFA7185 2.2 31.2 1.0 C1 A:TFA7185 2.3 26.9 1.0 OXT A:TFA7185 2.5 20.0 1.0 O A:TFA7185 3.4 25.0 1.0 CD1 A:LEU25 3.7 9.4 1.0 CD2 A:LEU25 4.6 9.9 1.0 CG A:LEU25 4.6 8.9 1.0

G.Wei, M.Pazgier, E.De Leeuw, M.Rajabi, J.Li, G.Zou, G.Jung, W.Yuan, W.Y.Lu, R.I.Lehrer, W.Lu. Trp-26 Imparts Functional Versatility to Human Alpha-Defensin HNP1. J.Biol.Chem. V. 285 16275 2010.
ISSN: ISSN 0021-9258
PubMed: 20220136
DOI: 10.1074/JBC.M110.102749