Chlorine in PDB 5cum: Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.

The structure of Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1., PDB code: 5cum was solved by W.D.Tolbert, N.Gohain, M.Pazgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.65 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	47.603, 59.966, 38.272, 90.00, 111.36, 90.00
R / Rfree (%)	17.3 / 22

The structure of Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1. also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1. (pdb code 5cum). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1., PDB code: 5cum:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


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 Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:23.4 occ:0.50 N A:THR7 3.2 25.1 1.0 NH1 A:ARG6 3.3 30.1 1.0 CA A:ARG6 3.4 23.3 1.0 CB A:ARG6 3.4 23.4 1.0 CG A:ARG6 3.6 23.3 1.0 OG1 A:THR7 3.7 33.2 1.0 N A:GLY8 3.8 30.9 1.0 CD A:ARG6 3.8 22.8 1.0 C A:ARG6 3.8 26.0 1.0 CA A:THR7 4.2 29.4 1.0 CZ A:ARG6 4.4 30.4 1.0 CB A:THR7 4.4 30.8 1.0 C A:THR7 4.5 30.7 1.0 NE A:ARG6 4.5 27.4 1.0 O A:CYS5 4.6 26.1 1.0 CA A:GLY8 4.6 32.5 1.0 N A:ARG6 4.7 18.1 1.0 CG2 A:THR7 4.9 32.5 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


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 Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range:

Chlorine binding site 3 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


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 Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:34.7 occ:1.00 N A:CYS10 3.1 28.4 1.0 CB A:CYS10 3.7 29.3 1.0 CB A:ARG9 3.8 31.0 1.0 SG A:CYS10 3.9 26.3 1.0 CA A:ARG9 3.9 27.0 1.0 CA A:CYS10 4.0 31.9 1.0 C A:ARG9 4.0 34.3 1.0 CG A:ARG9 4.1 41.1 1.0 NE A:ARG28 4.4 25.0 1.0 O A:CYS10 4.5 34.5 1.0 CD A:ARG28 4.6 21.9 1.0 C A:CYS10 4.7 36.5 1.0 O A:HOH216 4.8 33.2 1.0 CD A:ARG9 4.9 46.2 1.0 CL A:CL105 5.0 35.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl105 b:35.0 occ:1.00 NH2 A:ARG28 3.2 28.7 1.0 NE A:ARG9 3.3 52.0 1.0 NH2 A:ARG9 3.9 64.7 1.0 CG A:ARG9 4.0 41.1 1.0 CZ A:ARG9 4.0 58.9 1.0 CZ A:ARG28 4.2 28.3 1.0 CD A:ARG9 4.2 46.2 1.0 NE A:ARG28 4.3 25.0 1.0 CL A:CL104 5.0 34.7 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:34.5 occ:1.00 O B:HOH208 3.0 29.5 0.5 N B:CYS10 3.2 29.1 1.0 CB B:CYS10 3.7 31.0 1.0 SG B:CYS10 3.8 26.8 1.0 CB B:ARG9 3.9 32.1 1.0 CA B:CYS10 4.0 33.2 1.0 CA B:ARG9 4.0 28.2 1.0 C B:ARG9 4.0 32.9 1.0 CG B:ARG9 4.1 43.3 1.0 NE B:ARG28 4.4 25.3 1.0 O B:CYS10 4.4 33.5 1.0 CD B:ARG28 4.6 23.3 1.0 O B:HOH213 4.6 32.4 1.0 C B:CYS10 4.7 34.9 1.0 CB B:LEU16 5.0 23.8 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Defensin-5 Y27A Mutant Crystal Form 1. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:22.4 occ:1.00 N C:THR7 3.2 23.7 1.0 NH1 C:ARG6 3.3 28.9 1.0 CA C:ARG6 3.4 24.9 1.0 CB C:ARG6 3.5 25.1 1.0 CG C:ARG6 3.6 25.3 1.0 OG1 C:THR7 3.7 34.1 1.0 CD C:ARG6 3.7 23.1 1.0 N C:GLY8 3.8 31.1 1.0 C C:ARG6 3.8 26.9 1.0 CA C:THR7 4.3 28.0 1.0 CZ C:ARG6 4.4 32.7 1.0 CB C:THR7 4.5 29.6 1.0 NE C:ARG6 4.5 29.9 1.0 C C:THR7 4.5 32.9 1.0 O C:CYS5 4.6 27.1 1.0 N C:ARG6 4.7 19.4 1.0 CA C:GLY8 4.7 33.5 1.0 CG2 C:THR7 4.9 32.1 1.0

D.Xu, C.Liao, B.Zhang, W.D.Tolbert, W.He, Z.Dai, W.Zhang, W.Yuan, M.Pazgier, J.Liu, J.Yu, P.J.Sansonetti, C.L.Bevins, Y.Shao, W.Lu. Human Enteric Alpha-Defensin 5 Promotes Shigella Infection By Enhancing Bacterial Adhesion and Invasion. Immunity 2018.
ISSN: ISSN 1097-4180
PubMed: 29858013
DOI: 10.1016/J.IMMUNI.2018.04.014