Chlorine in PDB 3zs1: Human Myeloperoxidase Inactivated By TX5

All present enzymatic activity of Human Myeloperoxidase Inactivated By TX5:
1.11.2.2;

The structure of Human Myeloperoxidase Inactivated By TX5, PDB code: 3zs1 was solved by A.K.Tiden, T.Sjogren, M.Svensson, A.Bernlind, R.Senthilmohan, F.Auchere, H.Norman, P.O.Markgren, S.Gustavsson, S.Schmidt, S.Lundquist, L.V.Forbes, N.J.Magon, G.N.Jameson, H.Eriksson, A.J.Kettle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	110.43 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	93.130, 63.790, 111.350, 90.00, 97.32, 90.00
R / Rfree (%)	18.7 / 24.4

The structure of Human Myeloperoxidase Inactivated By TX5 also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Human Myeloperoxidase Inactivated By TX5 (pdb code 3zs1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Myeloperoxidase Inactivated By TX5, PDB code: 3zs1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Myeloperoxidase Inactivated By TX5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Myeloperoxidase Inactivated By TX5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1581 b:3.5 occ:1.00 N C:VAL327 3.2 2.0 1.0 N A:TRP32 3.3 3.9 1.0 CH2 C:TRP436 3.5 2.0 1.0 CB C:ASN326 3.5 2.0 1.0 N C:ASN326 3.6 2.0 1.0 CA A:ARG31 3.8 3.6 1.0 CB C:VAL327 3.8 2.0 1.0 CA C:ASN326 3.9 2.0 1.0 CZ2 C:TRP436 4.0 2.0 1.0 CG1 C:VAL327 4.0 2.0 1.0 C C:ASN326 4.0 2.0 1.0 C A:ARG31 4.1 4.0 1.0 CA C:VAL327 4.1 2.0 1.0 N A:LEU33 4.1 3.1 1.0 O A:VAL30 4.1 3.5 1.0 CD2 C:LEU430 4.2 2.0 1.0 CA A:TRP32 4.3 3.5 1.0 CB A:TRP32 4.3 3.1 1.0 CB C:ALA325 4.4 2.0 1.0 C C:ALA325 4.4 2.0 1.0 CB A:ARG31 4.4 3.5 1.0 CD A:ARG31 4.5 2.5 1.0 O A:LEU33 4.5 3.0 1.0 CZ3 C:TRP436 4.5 2.2 1.0 C A:TRP32 4.7 3.6 1.0 CA C:ALA325 4.8 2.0 1.0 CG A:TRP32 4.9 3.4 1.0 N A:ARG31 4.9 3.5 1.0 CG C:ASN326 4.9 2.0 1.0 CG A:ARG31 4.9 3.6 1.0 C A:VAL30 4.9 3.2 1.0

Chlorine binding site 2 out of 2 in the Human Myeloperoxidase Inactivated By TX5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Myeloperoxidase Inactivated By TX5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1581 b:12.7 occ:1.00 N B:TRP32 3.1 7.2 1.0 O B:HOH2018 3.4 6.5 1.0 CH2 D:TRP436 3.4 6.0 1.0 N D:VAL327 3.6 4.4 1.0 CA B:ARG31 3.6 6.7 1.0 C B:ARG31 3.8 7.5 1.0 CB D:ASN326 3.8 5.2 1.0 N D:ASN326 3.8 5.2 1.0 CZ2 D:TRP436 3.9 5.8 1.0 CB D:VAL327 3.9 4.1 1.0 N B:LEU33 3.9 5.9 1.0 CG1 D:VAL327 4.0 2.6 1.0 CA B:TRP32 4.1 7.1 1.0 CB B:ARG31 4.2 7.0 1.0 O B:VAL30 4.2 5.6 1.0 CA D:ASN326 4.2 5.2 1.0 CB B:TRP32 4.2 7.7 1.0 CA D:VAL327 4.3 4.1 1.0 O B:LEU33 4.3 6.1 1.0 CG B:ARG31 4.3 7.4 1.0 C D:ASN326 4.3 5.1 1.0 CD2 D:LEU430 4.4 5.5 1.0 CB D:ALA325 4.5 4.4 1.0 CZ3 D:TRP436 4.5 5.6 1.0 C B:TRP32 4.5 6.5 1.0 C D:ALA325 4.6 5.0 1.0 N B:ARG31 4.7 5.9 1.0 CA D:ALA325 4.9 4.5 1.0 CG B:TRP32 4.9 8.8 1.0 C B:VAL30 4.9 5.6 1.0 NH1 B:ARG31 4.9 2.3 1.0 CD B:ARG31 4.9 7.9 1.0 O B:ARG31 5.0 8.2 1.0 CA B:LEU33 5.0 5.8 1.0

A.K.Tiden, T.Sjogren, M.Svensson, A.Bernlind, R.Senthilmohan, F.Auchere, H.Norman, P.O.Markgren, S.Gustavsson, S.Schmidt, S.Lundquist, L.V.Forbes, N.J.Magon, L.N.Paton, G.N.Jameson, H.Eriksson, A.J.Kettle. 2-Thioxanthines Are Mechanism-Based Inactivators of Myeloperoxidase That Block Oxidative Stress During Inflammation. J.Biol.Chem. V. 286 37578 2011.
ISSN: ISSN 0021-9258
PubMed: 21880720
DOI: 10.1074/JBC.M111.266981