Chlorine in PDB 4qae: Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin

The structure of Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin, PDB code: 4qae was solved by T.Giese, A.Skerra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.18 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.894, 126.894, 156.707, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin (pdb code 4qae). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin, PDB code: 4qae:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin


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 An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl101 b:61.6 occ:1.00 O A:HOH361 3.7 40.2 1.0 O B:HOH363 4.5 25.3 1.0 O B:HOH359 4.7 30.9 1.0 SG P:CYS23 4.8 24.1 1.0 SG P:CYS7 4.9 31.8 1.0 O A:HOH323 4.9 35.1 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin


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 An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl101 b:70.8 occ:1.00 O F:HOH375 4.4 34.2 1.0 O F:HOH345 4.7 33.6 1.0 SG S:CYS23 4.8 37.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin


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 An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl101 b:63.0 occ:1.00 O E:HOH302 4.5 32.3 1.0 O F:HOH340 4.7 38.5 1.0 O E:HOH310 4.8 38.3 1.0 SG U:CYS23 4.9 34.7 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin


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 An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:76.0 occ:1.00 CE B:MET120 4.1 30.2 1.0 ND2 B:ASN151 4.4 38.0 1.0 CG1 B:VAL111 4.8 25.2 1.0 CD1 B:PHE155 4.8 31.6 1.0 CB B:SER112 4.8 29.9 1.0 CG B:PRO17 4.9 32.5 1.0 OD1 B:ASN151 4.9 41.8 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin


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 An Engineered Lipocalin (Anticalin) in Complex with Human Hepcidin within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:80.8 occ:1.00 ND2 D:ASN151 3.8 57.0 1.0 CE D:MET120 4.0 46.1 1.0 CG D:ASN151 4.7 57.1 1.0 OD1 D:ASN151 4.7 59.4 1.0 CD1 D:PHE155 4.8 53.4 1.0 CB D:PHE155 4.9 50.1 1.0 CG D:PHE155 5.0 49.9 1.0

T.Giese, A.Skerra. Structure of A Hepcidin-Binding Anticalin in Complex with Its Peptide Ligand To Be Published.