Chlorine in PDB 4xs0: Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus

The structure of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus, PDB code: 4xs0 was solved by C.F.Dickson, D.A.Jacques, J.M.Guss, D.A.Gell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.39 / 2.55
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.219, 92.219, 365.116, 90.00, 90.00, 120.00
R / Rfree (%)	25.9 / 28.7

The structure of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus (pdb code 4xs0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus, PDB code: 4xs0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:63.3 occ:1.00 OD1 B:ASN108 3.5 51.5 1.0 CD2 A:LEU100 4.1 41.9 1.0 CG B:ASN108 4.4 50.0 1.0 CD B:ARG104 4.4 62.7 1.0 ND2 B:ASN108 4.4 49.7 1.0 NH1 B:ARG104 4.5 66.5 1.0 CZ A:PHE36 4.7 42.9 1.0 CE1 A:PHE36 4.8 43.0 1.0 CD2 A:HIS103 4.9 42.9 1.0

Chlorine binding site 2 out of 3 in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl701 b:86.4 occ:1.00 NZ C:LYS391 3.1 67.3 1.0 CD2 A:HIS72 3.8 62.5 1.0 CE C:LYS391 3.8 67.9 1.0 NE2 A:HIS72 4.3 62.3 1.0 CG A:HIS72 4.8 61.4 1.0 CG1 C:VAL372 4.9 68.9 1.0 CA C:VAL372 4.9 70.1 1.0 N C:GLU373 5.0 73.9 1.0 O A:ALA71 5.0 58.2 1.0 O C:GLU373 5.0 77.8 1.0

Chlorine binding site 3 out of 3 in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl702 b:72.8 occ:1.00 CD C:ARG492 3.6 61.5 1.0 OG1 C:THR489 3.6 64.4 1.0 CB C:ARG492 3.7 58.2 1.0 N C:LYS488 3.8 66.2 1.0 CB C:THR489 3.9 62.3 1.0 CG C:ARG492 3.9 60.4 1.0 N C:THR489 4.2 62.3 1.0 C C:LYS488 4.3 65.6 1.0 CA C:LYS488 4.4 68.4 1.0 CA C:ALA487 4.6 65.9 1.0 C C:ALA487 4.7 66.1 1.0 CA C:THR489 4.7 60.8 1.0 CB C:LYS488 4.7 71.2 1.0 O C:LYS488 4.8 68.5 1.0 NE C:ARG492 4.9 61.5 1.0 NH1 C:ARG492 4.9 59.5 1.0 CB C:HIS647 4.9 57.4 1.0

C.F.Dickson, D.A.Jacques, R.T.Clubb, J.M.Guss, D.A.Gell. The Structure of Haemoglobin Bound to the Haemoglobin Receptor Isdh From Staphylococcus Aureus Shows Disruption of the Native Alpha-Globin Haem Pocket. Acta Crystallogr.,Sect.D V. 71 1295 2015.
ISSN: ESSN 1399-0047
PubMed: 26057669
DOI: 10.1107/S1399004715005817