Chlorine in PDB 3t1d: The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin

The structure of The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin, PDB code: 3t1d was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural 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)	48.00 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.749, 114.749, 119.065, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.8

The binding sites of Chlorine atom in the The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin (pdb code 3t1d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin, PDB code: 3t1d:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl180 b:51.2 occ:0.50 N A:LYS73 3.4 42.3 1.0 NZ A:LYS50 4.1 38.3 1.0 CA A:ARG72 4.1 39.6 1.0 CA A:LYS73 4.2 44.3 1.0 C A:ARG72 4.3 40.6 1.0 CG A:LYS73 4.4 50.2 1.0 CG A:ARG72 4.5 48.9 1.0 O A:PHE71 4.9 32.5 1.0 CB A:ARG72 4.9 42.9 1.0 CB A:LYS73 4.9 47.0 1.0

Chlorine binding site 2 out of 3 in the The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl181 b:56.1 occ:1.00 N A:GLU163 3.6 28.6 1.0 CA A:PRO162 4.0 25.0 1.0 CB A:PRO162 4.0 26.3 1.0 O A:HOH320 4.0 46.8 1.0 CB A:GLU163 4.1 35.2 1.0 CE A:LYS157 4.3 26.9 1.0 C A:PRO162 4.3 25.5 1.0 CA A:GLU163 4.5 30.0 1.0 NZ A:LYS157 4.8 29.8 1.0

Chlorine binding site 3 out of 3 in the The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Mutant Structure of Human Siderocalin W79A, R81A, Y106F Bound to Enterobactin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl183 b:28.9 occ:0.50 OG A:SER146 3.4 23.9 1.0 N A:SER146 3.5 22.9 1.0 CB A:SER146 3.7 22.8 1.0 O A:HOH233 3.9 29.9 1.0 CA A:THR145 4.1 23.9 1.0 CA A:SER146 4.2 22.4 1.0 C A:THR145 4.3 23.4 1.0 CB A:THR145 4.6 24.4 1.0 CG2 A:THR145 5.0 24.2 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.