Chlorine in PDB 4e86: Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant)

The structure of Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant), PDB code: 4e86 was solved by X.Wu, M.Pazgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.141, 40.757, 54.215, 90.00, 96.38, 90.00
R / Rfree (%)	20.4 / 25.3

The binding sites of Chlorine atom in the Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant) (pdb code 4e86). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant), PDB code: 4e86:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:48.4 occ:1.00 NH1 B:ARG32 2.8 80.1 1.0 OH B:TYR4 3.4 54.1 1.0 CZ B:ARG32 3.5 88.3 1.0 O C:GLU14 3.7 35.5 1.0 NH2 B:ARG32 3.7 92.5 1.0 N C:LEU16 4.0 29.1 1.0 O F:HOH101 4.0 39.0 1.0 CE1 B:TYR4 4.1 46.3 1.0 CZ B:TYR4 4.2 49.3 1.0 CA F:GLY24 4.3 38.0 1.0 N F:GLY24 4.4 37.6 1.0 CB C:LEU16 4.5 27.9 1.0 NE B:ARG32 4.5 88.7 1.0 CB C:CYS10 4.6 38.4 1.0 CA C:SER15 4.7 32.2 1.0 C C:SER15 4.7 29.8 1.0 CA C:LEU16 4.8 27.9 1.0 C C:GLU14 4.8 35.5 1.0 SG C:CYS10 5.0 36.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:75.7 occ:1.00 OG1 C:THR2 3.2 52.5 1.0 NH2 H:ARG13 3.2 97.4 1.0 O A:HOH104 3.5 45.8 1.0 NH1 H:ARG13 3.9 92.7 1.0 CZ H:ARG13 4.0 93.5 1.0 CB C:THR2 4.2 48.0 1.0 OXT C:ARG32 4.3 67.1 1.0 N C:THR2 4.4 46.7 1.0 CB C:ARG32 4.5 56.4 1.0 C C:ARG32 4.6 60.4 1.0 O H:HOH101 4.7 25.8 1.0 N B:ALA1 4.7 73.2 1.0 O C:ARG32 4.8 62.8 1.0 O C:HOH204 4.9 35.6 1.0 CA C:ALA1 4.9 51.7 1.0 CA C:THR2 5.0 45.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Alpha-Defensin 5, HD5 (LEU29ABA Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:74.6 occ:1.00 N D:GLY8 3.3 60.6 1.0 CG D:ARG6 3.4 50.5 1.0 CB D:ARG6 3.5 46.0 1.0 N D:THR7 3.7 56.5 1.0 CA D:GLY8 3.8 60.3 1.0 CD D:ARG6 3.9 52.2 1.0 CA D:ARG6 4.0 46.3 1.0 O D:GLY8 4.0 51.5 1.0 C D:GLY8 4.0 55.5 1.0 O D:ARG9 4.1 54.7 1.0 C D:ARG6 4.2 49.0 1.0 C D:THR7 4.4 59.1 1.0 CA D:THR7 4.6 58.2 1.0 OG1 D:THR7 4.7 72.8 1.0 N D:ARG9 4.8 57.3 1.0 NE D:ARG6 5.0 54.4 1.0

M.Rajabi, B.Ericksen, X.Wu, E.De Leeuw, L.Zhao, M.Pazgier, W.Lu. Functional Determinants of Human Enteric {Alpha}-Defensin HD5: Crucial Role For Hydrophobicity at Dimer Interface. J.Biol.Chem. V. 287 21615 2012.
ISSN: ISSN 0021-9258
PubMed: 22573326
DOI: 10.1074/JBC.M112.367995