Arsenic in PDB 4hgd: Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand

The structure of Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand, PDB code: 4hgd was solved by H.Liu, X.Qiu, M.Zhang, Y.Gao, L.Niu, M.Teng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.51 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.632, 126.915, 77.624, 90.00, 95.61, 90.00
R / Rfree (%)	18.9 / 22.8

The binding sites of Arsenic atom in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand (pdb code 4hgd). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand, PDB code: 4hgd:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:As406 b:96.2 occ:0.60 AS A:CAC406 0.0 96.2 0.6 O1 A:CAC406 1.7 95.3 0.6 O2 A:CAC406 1.7 93.8 0.6 C2 A:CAC406 2.0 95.8 0.6 C1 A:CAC406 2.0 0.4 0.6 OE2 A:GLU124 3.7 30.3 1.0 NE2 B:HIS240 3.9 36.5 1.0 CD2 B:HIS240 4.4 36.2 1.0 CD2 A:LEU94 4.6 24.1 1.0 CD1 A:ILE121 4.7 22.4 1.0 CD A:GLU124 4.8 27.6 1.0 CD1 A:LEU94 4.9 24.2 1.0

Arsenic binding site 2 out of 4 in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:As403 b:98.4 occ:0.60 AS B:CAC403 0.0 98.4 0.6 O2 B:CAC403 1.7 97.2 0.6 O1 B:CAC403 1.7 0.6 0.6 C1 B:CAC403 2.0 94.9 0.6 C2 B:CAC403 2.0 98.2 0.6 OE2 B:GLU124 4.0 26.5 1.0 CD2 B:LEU94 4.4 21.2 1.0 CD1 B:ILE121 4.9 21.9 1.0

Arsenic binding site 3 out of 4 in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:As404 b:0.2 occ:1.00 AS C:CAC404 0.0 0.2 1.0 O2 C:CAC404 1.7 0.9 1.0 O1 C:CAC404 1.7 0.1 1.0 C2 C:CAC404 2.0 0.5 1.0 C1 C:CAC404 2.0 0.4 1.0 O C:MET227 3.9 34.6 1.0 N C:MET227 4.2 33.3 1.0 O C:HOH510 4.5 24.0 1.0 C C:MET227 4.8 34.2 1.0 CA C:GLY226 4.8 30.8 1.0 CA C:MET227 4.9 34.4 1.0 C C:GLY226 4.9 31.7 1.0 CB C:MET227 4.9 35.8 1.0

Arsenic binding site 4 out of 4 in the Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Structural Insights Into Yeast NIT2: C169S Mutant of Yeast NIT2 in Complex with An Endogenous Peptide-Like Ligand within 5.0Å range: probe atom residue distance (Å) B Occ D:As404 b:0.1 occ:1.00 AS D:CAC404 0.0 0.1 1.0 O1 D:CAC404 1.7 0.9 1.0 O2 D:CAC404 1.7 0.3 1.0 C2 D:CAC404 2.0 0.4 1.0 C1 D:CAC404 2.0 0.8 1.0 NE D:ARG182 3.9 27.2 1.0 O D:ARG182 3.9 26.2 1.0 NH2 D:ARG182 4.2 28.5 1.0 CZ D:ARG182 4.5 27.7 1.0 O D:SER183 4.7 28.0 1.0 CD D:ARG182 4.9 25.6 1.0 CA D:GLY185 4.9 29.9 1.0 CD1 D:TRP298 4.9 25.7 1.0 CB D:TRP298 4.9 27.1 1.0 NH1 D:ARG292 4.9 28.7 1.0 CG D:TRP298 5.0 25.7 1.0 C D:ARG182 5.0 25.8 1.0

H.Liu, Y.Gao, M.Zhang, X.Qiu, A.J.L.Cooper, L.Niu, M.Teng. Structures of Enzyme-Intermediate Complexes of Yeast NIT2: Insights Into Its Catalytic Mechanism and Different Substrate Specificity Compared with Mammalian NIT2 Acta Crystallogr.,Sect.D V. 69 1470 2013.
ISSN: ISSN 0907-4449
PubMed: 23897470
DOI: 10.1107/S0907444913009347