Chlorine in PDB 8ur1: Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site)

The structure of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site), PDB code: 8ur1 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)	46.93 / 2.10
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	96.4, 96.4, 205.596, 90, 90, 120
R / Rfree (%)	18.3 / 21.4

The structure of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) (pdb code 8ur1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site), PDB code: 8ur1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:73.0 occ:1.00 SG A:CYS119 3.2 44.1 0.5 NH2 A:ARG123 3.4 57.4 1.0 NE2 A:GLN154 3.5 56.0 1.0 SG A:CYS119 3.7 27.9 0.5 OE2 A:GLU116 3.9 64.7 1.0 CB A:CYS119 4.1 30.7 0.5 CB A:CYS119 4.1 30.9 0.5 CZ A:ARG123 4.3 54.4 1.0 NH1 A:ARG123 4.3 46.0 1.0 CD A:GLN154 4.6 48.6 1.0 CE2 A:PHE115 4.8 37.0 1.0 O A:HOH407 4.9 36.2 1.0 CD A:GLU116 4.9 64.8 1.0 CB A:GLN154 5.0 37.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:64.0 occ:1.00 O A:PHE113 3.8 25.5 1.0 O A:HOH564 4.3 38.3 1.0 NE2 A:GLN151 4.3 30.7 1.0 N A:PHE115 4.3 26.6 1.0 O A:HOH528 4.3 23.1 1.0 O A:HOH496 4.5 36.6 1.0 CD2 A:HIS118 4.5 24.6 1.0 C A:SER114 4.6 34.0 1.0 CA A:PHE115 4.6 23.9 1.0 NE2 A:HIS118 4.7 23.9 1.0 CB A:PHE115 4.7 26.8 1.0 OE1 A:GLN151 4.9 31.3 1.0 CA A:SER114 4.9 32.7 1.0 C A:PHE113 4.9 26.9 1.0 CD A:GLN151 4.9 28.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:46.7 occ:0.50 NH1 A:ARG29 3.2 34.8 1.0 CG A:ARG29 3.7 32.0 1.0 CB A:ARG29 3.9 30.9 1.0 CA A:ARG29 3.9 31.2 1.0 CD A:ARG29 4.1 30.8 1.0 CD A:ARG32 4.2 52.9 1.0 CZ A:ARG29 4.3 33.2 1.0 NH1 A:ARG32 4.5 56.9 1.0 NE A:ARG29 4.7 30.3 1.0 N A:ARG29 4.7 28.9 1.0 CB A:ARG32 4.8 35.3 1.0 NE A:ARG32 4.9 66.2 1.0 CG A:ARG32 4.9 43.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:68.4 occ:1.00 NH2 A:ARG24 3.3 36.9 1.0 OE2 A:GLU68 3.7 45.1 1.0 O A:HOH552 4.0 45.1 1.0 OE1 A:GLU64 4.1 37.6 1.0 CZ A:ARG24 4.3 34.7 1.0 CD A:GLU64 4.3 38.9 1.0 NH1 A:ARG24 4.3 29.2 1.0 CG A:GLU64 4.4 30.6 1.0 CG1 A:ILE65 4.5 32.0 1.0 CD A:GLU68 4.5 45.9 1.0 NH2 A:ARG28 4.7 28.5 1.0 OE1 A:GLU68 4.8 39.7 1.0 CB A:GLU64 4.9 26.6 1.0 OE2 A:GLU64 5.0 41.3 1.0

S.Lovell, L.Liu, S.Seibold, M.R.Mian. Crystal Structure N-Acetylneuraminate Lyase (Nana) From Klebsiella Aerogenes (Pyruvate Bound Halide Free Active Site) To Be Published.