Chlorine in PDB 3g4x: Crystal Structure of Nisod Y9F Mutant

All present enzymatic activity of Crystal Structure of Nisod Y9F Mutant:
1.15.1.1;

The structure of Crystal Structure of Nisod Y9F Mutant, PDB code: 3g4x was solved by S.C.Garman, A.I.Guce, R.W.Herbst, P.A.Bryngelson, D.E.Cabelli, K.A.Higgins, K.C.Ryan, M.J.Maroney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.61 / 2.01
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	60.089, 112.568, 111.866, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 23.7

The structure of Crystal Structure of Nisod Y9F Mutant also contains other interesting chemical elements:

Nickel

(Ni)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Nisod Y9F Mutant (pdb code 3g4x). 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 Nisod Y9F Mutant, PDB code: 3g4x:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Nisod Y9F Mutant


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 Nisod Y9F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.1 occ:0.50 O A:HOH123 3.0 25.6 1.0 N A:HIS1 3.1 29.4 0.6 CZ A:PHE9 3.3 31.2 1.0 CA A:PRO5 3.3 32.3 1.0 N A:CYS6 3.3 32.3 1.0 N A:ASP3 3.4 31.1 1.0 CB A:PRO5 3.5 32.0 1.0 NI A:NI201N 3.6 24.9 0.5 CE1 A:PHE9 3.6 31.7 1.0 CA A:ASP3 3.7 31.3 1.0 N A:HIS1 3.8 29.0 0.4 C A:PRO5 3.8 32.4 1.0 N A:CYS2 4.0 29.2 1.0 N A:LEU4 4.1 31.7 1.0 N A:GLY7 4.1 30.3 1.0 CA A:HIS1 4.2 29.2 0.6 C A:ASP3 4.2 31.6 1.0 CA A:HIS1 4.3 28.9 0.4 CE2 A:PHE9 4.4 31.7 1.0 SG A:CYS6 4.4 32.6 1.0 C A:HIS1 4.4 28.8 0.5 CA A:CYS6 4.5 31.4 1.0 C A:CYS2 4.5 30.6 1.0 N A:PRO5 4.6 32.1 1.0 CB A:ASP61 4.7 23.6 1.0 SG A:CYS2 4.8 34.4 1.0 C A:CYS6 4.8 31.1 1.0 CB A:CYS6 4.9 31.8 1.0 CA A:CYS2 4.9 30.4 1.0 CD1 A:PHE9 4.9 29.4 1.0 O A:ASP61 5.0 23.3 1.0 OD2 A:ASP61 5.0 28.4 1.0 CG A:PRO5 5.0 32.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Nisod Y9F Mutant


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 Nisod Y9F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:51.2 occ:1.00 O B:HOH349 3.1 33.5 1.0 CZ B:PHE9 3.2 24.6 1.0 CA B:PRO5 3.3 33.9 1.0 N B:HIS1 3.3 35.7 0.6 N B:ASP3 3.3 36.6 1.0 CB B:PRO5 3.4 33.8 1.0 N B:CYS6 3.4 33.2 1.0 NI B:NI202N 3.4 31.3 0.5 CE1 B:PHE9 3.6 26.9 1.0 CA B:ASP3 3.6 35.0 1.0 N B:HIS1 3.8 35.9 0.5 C B:PRO5 3.8 33.6 1.0 N B:GLY7 3.9 32.6 1.0 N B:LEU4 4.1 34.0 1.0 N B:CYS2 4.1 36.9 1.0 CE2 B:PHE9 4.2 25.6 1.0 C B:ASP3 4.2 34.5 1.0 CA B:HIS1 4.3 36.0 0.6 CA B:HIS1 4.3 35.9 0.5 SG B:CYS6 4.5 33.0 1.0 CA B:CYS6 4.5 32.9 1.0 C B:HIS1 4.5 35.9 0.5 C B:CYS2 4.6 37.3 1.0 N B:PRO5 4.6 34.0 1.0 CA B:GLY7 4.7 32.8 1.0 SG B:CYS2 4.7 39.9 1.0 C B:CYS6 4.7 33.1 1.0 CD1 B:PHE9 4.8 25.5 1.0 CB B:ASP61 4.8 20.9 1.0 CG B:PRO5 4.8 34.4 1.0 CA B:CYS2 4.9 37.4 1.0 CB B:CYS6 5.0 32.8 1.0 CB B:ASP3 5.0 35.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Nisod Y9F Mutant


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 Nisod Y9F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:51.1 occ:1.00 O C:HOH393 2.8 50.0 1.0 O C:HOH340 2.9 34.9 1.0 N C:HIS1 3.1 33.3 0.5 CZ C:PHE9 3.3 29.8 1.0 N C:CYS6 3.3 34.8 1.0 N C:HIS1 3.4 33.3 0.5 CA C:PRO5 3.5 35.0 1.0 NI C:NI203N 3.6 27.5 0.5 N C:ASP3 3.6 33.3 1.0 CB C:PRO5 3.7 34.5 1.0 CE1 C:PHE9 3.7 28.6 1.0 N C:GLY7 3.7 33.9 1.0 C C:PRO5 3.9 34.9 1.0 CA C:ASP3 4.0 33.4 1.0 CA C:HIS1 4.0 33.6 0.5 N C:CYS2 4.0 34.0 1.0 CA C:HIS1 4.1 33.5 0.5 CE2 C:PHE9 4.3 30.2 1.0 N C:LEU4 4.3 33.7 1.0 SG C:CYS6 4.3 36.4 1.0 C C:HIS1 4.4 33.4 0.5 CA C:CYS6 4.4 34.8 1.0 C C:ASP3 4.5 33.3 1.0 O C:HOH186 4.5 31.5 1.0 C C:CYS6 4.6 34.2 1.0 CA C:GLY7 4.6 33.5 1.0 C C:CYS2 4.7 34.4 1.0 CB C:CYS6 4.8 35.2 1.0 SG C:CYS2 4.8 38.7 1.0 CB C:ASP61 4.8 23.2 1.0 N C:PRO5 4.9 34.8 1.0 CD1 C:PHE9 4.9 29.9 1.0 OD1 C:ASP61 5.0 24.9 1.0 CA C:CYS2 5.0 34.6 1.0

R.W.Herbst, A.Guce, P.A.Bryngelson, K.A.Higgins, K.C.Ryan, D.E.Cabelli, S.C.Garman, M.J.Maroney. Role of Conserved Tyrosine Residues in Nisod Catalysis: A Case of Convergent Evolution Biochemistry V. 48 3354 2009.
ISSN: ISSN 0006-2960
PubMed: 19183068
DOI: 10.1021/BI802029T