Chlorine in PDB 3tzs: Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea

The structure of Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea, PDB code: 3tzs was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.45
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.350, 115.350, 119.890, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.5

The binding sites of Chlorine atom in the Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea (pdb code 3tzs). 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 Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea, PDB code: 3tzs:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea


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 Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl183 b:48.9 occ:1.00 O A:HOH248 2.7 26.1 1.0 OH A:TYR138 2.9 19.4 1.0 OG1 A:THR54 3.0 19.4 1.0 NH2 A:ARG81 3.4 19.8 0.5 CE1 A:TYR138 3.7 19.0 1.0 CZ A:TYR138 3.7 19.4 1.0 CB A:THR54 3.8 18.7 1.0 CG2 A:THR54 3.8 18.6 1.0 OH A:TYR52 4.2 26.2 1.0 CE2 A:TYR52 4.2 23.8 1.0 OG A:SER68 4.3 20.6 1.0 CG2 A:VAL33 4.5 17.4 1.0 CZ A:PHE123 4.6 17.7 1.0 OG1 A:THR136 4.6 24.2 1.0 CZ A:ARG81 4.7 20.6 0.5 CG2 A:THR136 4.7 23.4 1.0 CZ A:TYR52 4.7 25.1 1.0 NZ A:LYS134 4.8 22.0 1.0 OH A:TYR56 4.8 18.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea


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 Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl183 b:52.7 occ:1.00 OH B:TYR138 3.3 29.1 1.0 OG1 B:THR54 3.6 27.2 1.0 NZ B:LYS134 3.6 36.1 1.0 OH B:TYR52 3.7 32.5 1.0 NH2 B:ARG81 3.9 45.9 1.0 CE2 B:TYR52 4.1 30.6 1.0 CG2 B:THR136 4.2 25.1 0.5 CZ B:TYR138 4.2 26.6 1.0 CE1 B:TYR138 4.3 25.6 1.0 OG1 B:THR136 4.3 24.8 0.5 CZ B:TYR52 4.4 32.4 1.0 CB B:THR54 4.5 26.9 1.0 CG2 B:THR54 4.5 27.1 1.0 CG2 B:VAL33 4.5 29.5 1.0 OG B:SER68 4.6 32.0 1.0 CZ B:PHE123 4.6 22.5 1.0 CG2 B:THR136 4.7 24.7 0.5 CE B:LYS134 4.9 34.7 1.0 O3 B:SO4184 4.9 88.5 1.0 CB B:THR136 5.0 24.9 0.5 OG1 B:THR136 5.0 25.1 0.5 CB B:THR136 5.0 25.2 0.5

Chlorine binding site 3 out of 3 in the Crystal Structure of Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea


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 Neutrophil Gelatinase-Associated Lipocalin Ngal (C87S Mutant) in Complex with Fragment 1026, Phenylurea within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl184 b:52.5 occ:1.00 OH C:TYR138 3.0 19.2 1.0 OG1 C:THR54 3.1 19.8 1.0 NH2 C:ARG81 3.7 27.5 0.5 CZ C:TYR138 3.8 19.7 1.0 CE1 C:TYR138 3.9 19.3 1.0 CB C:THR54 4.0 19.9 1.0 CG2 C:THR54 4.0 19.9 1.0 OH C:TYR52 4.1 26.9 1.0 CE2 C:TYR52 4.1 22.9 1.0 OG C:SER68 4.2 23.1 1.0 CG2 C:VAL33 4.4 19.5 1.0 CZ C:PHE123 4.4 16.1 1.0 CZ C:TYR52 4.6 24.1 1.0 CG2 C:THR136 4.6 19.9 1.0 NZ C:LYS134 4.7 23.9 1.0 OH C:TYR56 4.8 18.4 1.0 OG1 C:THR136 4.9 24.6 1.0 CE2 C:PHE123 5.0 16.8 1.0

M.C.Clifton, P.B.Rupert, T.M.Hoette, K.N.Raymond, R.J.Abergel, R.K.Strong. Parsing the Functional Specificity of Siderocalin / Lipocalin 2 / Ngal For Siderophores and Related Small-Molecule Ligands To Be Published V. 7.