Chlorine in PDB 3hup: High-Resolution Structure of the Extracellular Domain of Human CD69

The structure of High-Resolution Structure of the Extracellular Domain of Human CD69, PDB code: 3hup was solved by P.Kolenko, J.Dohnalek, T.Skalova, J.Hasek, J.Duskova, O.Vanek, K.Bezouska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.17 / 1.37
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	86.067, 86.067, 61.975, 90.00, 90.00, 120.00
R / Rfree (%)	13.3 / 18.4

The structure of High-Resolution Structure of the Extracellular Domain of Human CD69 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the High-Resolution Structure of the Extracellular Domain of Human CD69 (pdb code 3hup). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the High-Resolution Structure of the Extracellular Domain of Human CD69, PDB code: 3hup:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the High-Resolution Structure of the Extracellular Domain of Human CD69


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High-Resolution Structure of the Extracellular Domain of Human CD69 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.0 occ:1.00 O A:HOH300 2.9 56.0 1.0 O A:HOH274 3.2 46.6 0.5 NZ A:LYS103 3.2 20.7 0.5 N A:LYS103 3.2 15.0 1.0 CG A:LYS103 3.6 14.7 0.5 CA A:VAL102 3.7 16.1 1.0 CE A:LYS103 3.9 18.1 0.5 CB A:LYS103 3.9 14.7 0.5 CB A:LYS103 3.9 14.8 0.5 CG A:LYS103 3.9 15.1 0.5 C A:VAL102 4.0 15.3 1.0 CA A:LYS103 4.2 14.8 0.5 CA A:LYS103 4.2 14.8 0.5 CB A:VAL102 4.2 19.5 1.0 CD A:LYS103 4.3 16.2 0.5 CD A:LYS103 4.4 17.2 0.5 CE1 A:TYR191 4.5 19.4 1.0 CG1 A:VAL102 4.5 21.1 1.0 OH A:TYR191 4.6 25.0 1.0 O A:THR101 4.6 20.0 1.0 O A:LYS103 4.7 17.1 1.0 CZ A:TYR191 4.8 20.4 1.0 N A:VAL102 4.9 16.6 1.0 C A:LYS103 5.0 16.1 1.0 NH2 A:ARG104 5.0 35.7 1.0

Chlorine binding site 2 out of 5 in the High-Resolution Structure of the Extracellular Domain of Human CD69


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High-Resolution Structure of the Extracellular Domain of Human CD69 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:24.7 occ:0.64 O A:HOH269 2.8 44.3 1.0 NE1 A:TRP164 3.1 38.0 1.0 OD1 A:ASN162 3.3 27.2 0.6 CD1 A:TRP164 3.3 35.5 1.0 NE1 A:TRP155 3.3 19.0 1.0 N A:ASN162 3.3 25.3 1.0 CE A:LYS159 3.4 47.2 1.0 CG A:ASN162 3.5 27.2 0.6 NZ A:LYS159 3.6 50.0 1.0 CD1 A:PHE161 3.6 23.8 1.0 O A:GLU160 3.8 29.9 1.0 CA A:PHE161 3.8 24.6 1.0 ND2 A:ASN162 3.8 27.9 0.6 C A:PHE161 4.0 26.6 1.0 CD1 A:TRP155 4.1 18.1 1.0 CB A:ASN162 4.2 27.3 0.6 CD A:LYS159 4.2 41.9 1.0 ND2 A:ASN162 4.3 28.2 0.4 CE1 A:PHE161 4.3 23.4 1.0 CA A:ASN162 4.3 26.8 0.6 CA A:ASN162 4.3 27.6 0.4 CE2 A:TRP155 4.4 18.0 1.0 O A:HOH275 4.4 61.0 1.0 CB A:ASN162 4.4 29.3 0.4 CE2 A:TRP164 4.5 39.1 1.0 CG A:PHE161 4.5 23.1 1.0 CG A:TRP164 4.6 35.0 1.0 C A:GLU160 4.6 27.1 1.0 CB A:PHE161 4.6 24.0 1.0 N A:PHE161 4.7 24.6 1.0 CZ2 A:TRP155 4.8 18.0 1.0 CG A:ASN162 4.9 30.0 0.4 CG A:LYS159 4.9 35.0 1.0 O A:HOH296 4.9 54.9 1.0 O A:HOH331 5.0 44.8 1.0

Chlorine binding site 3 out of 5 in the High-Resolution Structure of the Extracellular Domain of Human CD69


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High-Resolution Structure of the Extracellular Domain of Human CD69 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:30.1 occ:0.83 O A:HOH284 2.6 69.3 1.0 O A:HOH280 2.8 80.8 1.0 N A:THR101 3.1 16.6 1.0 OG1 A:THR101 3.3 25.9 1.0 O A:HOH236 3.7 31.2 1.0 CA A:SER100 3.7 13.6 1.0 CB A:SER100 3.9 13.0 1.0 C A:SER100 3.9 16.1 1.0 CZ A:PHE98 4.0 17.9 1.0 CE2 A:PHE98 4.0 16.9 1.0 CA A:THR101 4.1 19.6 1.0 CB A:THR101 4.1 24.1 1.0 CG2 A:VAL102 4.2 17.9 1.0 N A:VAL102 4.2 16.6 1.0 CZ2 A:TRP192 4.4 13.6 1.0 CG2 A:THR101 4.5 28.0 1.0 CH2 A:TRP192 4.5 15.9 1.0 C A:THR101 4.5 19.0 1.0 O A:HOH266 4.7 34.9 1.0 OG A:SER100 4.9 12.4 1.0 N A:SER100 5.0 12.0 1.0

Chlorine binding site 4 out of 5 in the High-Resolution Structure of the Extracellular Domain of Human CD69


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High-Resolution Structure of the Extracellular Domain of Human CD69 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.6 occ:0.67 O B:HOH316 2.7 47.2 1.0 O B:HOH283 2.8 38.4 1.0 NE1 B:TRP155 3.4 17.4 1.0 N B:ASN162 3.5 18.7 1.0 CD1 B:PHE161 3.6 20.1 1.0 OD1 B:ASN162 3.6 35.0 1.0 NE1 B:TRP164 3.6 20.6 1.0 CD1 B:TRP164 3.6 20.4 1.0 CA B:PHE161 3.7 21.6 1.0 O B:GLU160 3.8 25.2 1.0 NZ B:LYS159 4.0 32.9 0.4 CE B:LYS159 4.1 32.5 0.5 C B:PHE161 4.1 19.9 1.0 CD1 B:TRP155 4.2 17.6 1.0 O B:HOH255 4.2 52.9 1.0 O B:HOH250 4.2 71.2 1.0 CE1 B:PHE161 4.3 18.9 1.0 CG B:ASN162 4.4 30.0 1.0 CE2 B:TRP155 4.4 16.3 1.0 CG B:PHE161 4.5 19.9 1.0 CB B:PHE161 4.5 20.6 1.0 CA B:ASN162 4.6 19.8 1.0 C B:GLU160 4.7 25.9 1.0 N B:PHE161 4.7 23.4 1.0 CB B:ASN162 4.7 25.0 1.0 CZ2 B:TRP155 4.8 17.3 1.0 CD B:LYS159 4.8 31.2 1.0 CE2 B:TRP164 5.0 21.4 1.0

Chlorine binding site 5 out of 5 in the High-Resolution Structure of the Extracellular Domain of Human CD69


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of High-Resolution Structure of the Extracellular Domain of Human CD69 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:31.9 occ:0.66 N B:THR101 3.1 19.1 1.0 O B:HOH251 3.2 51.4 1.0 OG1 B:THR101 3.2 25.4 1.0 CA B:SER100 3.7 13.6 1.0 CB B:SER100 3.8 13.6 1.0 CZ B:PHE98 3.8 18.7 1.0 N B:VAL102 3.9 18.1 1.0 CG2 B:VAL102 3.9 23.1 1.0 C B:SER100 3.9 18.1 1.0 CA B:THR101 4.0 19.9 1.0 CE2 B:PHE98 4.1 18.5 1.0 CB B:THR101 4.1 23.7 1.0 C B:THR101 4.3 21.6 1.0 CH2 B:TRP192 4.5 22.6 1.0 CZ2 B:TRP192 4.5 21.4 1.0 CG2 B:THR101 4.6 27.1 1.0 CG1 B:VAL102 4.6 22.0 1.0 CB B:VAL102 4.7 20.7 1.0 OG B:SER100 4.8 15.3 1.0 CA B:VAL102 4.9 16.7 1.0 O B:HOH305 4.9 47.1 1.0

P.Kolenko, T.Skalova, O.Vanek, A.Stepankova, J.Duskova, J.Hasek, K.Bezouska, J.Dohnalek. The High-Resolution Structure of the Extracellular Domain of Human CD69 Using A Novel Polymer Acta Crystallogr.,Sect.F V. 65 1258 2009.
ISSN: ESSN 1744-3091
PubMed: 20054122
DOI: 10.1107/S1744309109043152