Chlorine in PDB 2i5x: Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties

All present enzymatic activity of Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties:
3.1.3.48;

The structure of Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties, PDB code: 2i5x was solved by A.G.Evdokimov, M.E.Pokross, R.L.Walter, M.Mekel, S.Klopfenstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.60 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.973, 71.308, 69.690, 90.00, 93.40, 90.00
R / Rfree (%)	17.9 / 20.7

The structure of Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties (pdb code 2i5x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties, PDB code: 2i5x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:26.8 occ:1.00 O A:VAL1744 2.7 15.3 1.0 O A:ILE1758 2.7 12.4 1.0 NH1 A:ARG1743 2.9 15.1 1.0 N A:ILE1758 3.0 10.9 1.0 CD1 A:TYR1757 3.4 14.3 1.0 CD A:ARG1743 3.5 14.6 1.0 C A:ILE1758 3.6 11.9 1.0 C A:VAL1744 3.7 12.4 1.0 CA A:TYR1757 3.7 15.6 1.0 CG A:ARG1743 3.7 13.6 1.0 CB A:ARG1743 3.7 10.5 1.0 C A:TYR1757 3.9 15.1 1.0 CE1 A:TYR1757 3.9 11.2 1.0 CA A:ILE1758 3.9 12.4 1.0 O A:ASP1756 3.9 15.5 1.0 CZ A:ARG1743 4.0 15.6 1.0 CG A:TYR1757 4.1 14.4 1.0 CG2 A:ILE1758 4.1 13.1 1.0 NE A:ARG1743 4.2 15.3 1.0 N A:VAL1744 4.2 10.9 1.0 CB A:TYR1757 4.4 16.0 1.0 N A:LYS1745 4.5 14.2 1.0 CA A:LYS1745 4.5 15.4 1.0 CA A:VAL1744 4.6 11.1 1.0 C A:ARG1743 4.6 13.7 1.0 CB A:ILE1758 4.6 13.8 1.0 C A:ASP1756 4.7 16.9 1.0 O A:ALA1760 4.7 10.5 1.0 CA A:ARG1743 4.7 12.7 1.0 N A:TYR1757 4.7 15.6 1.0 CZ A:TYR1757 4.8 12.6 1.0 N A:ASN1759 4.9 11.0 1.0 CD2 A:TYR1757 5.0 14.2 1.0

Chlorine binding site 2 out of 2 in the Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Engineering the Ptpbeta Catalytic Domain with Improved Crystallization Properties within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:32.2 occ:1.00 O B:HOH171 3.0 27.1 1.0 N B:CYS1804 3.2 19.1 1.0 CE1 B:HIS1864 3.6 22.1 1.0 CA B:GLN1803 3.8 19.4 1.0 CB B:CYS1804 3.8 20.3 1.0 SG B:CYS1804 3.8 22.1 1.0 CB B:GLN1803 3.9 20.3 1.0 C B:GLN1803 4.0 19.6 1.0 CA B:CYS1804 4.1 19.5 1.0 NE2 B:HIS1864 4.2 17.3 1.0 CG B:GLN1803 4.3 24.3 1.0 ND1 B:HIS1864 4.7 18.4 1.0 O B:HOH396 4.8 31.6 1.0 OE1 B:GLN1803 4.9 37.4 1.0 N B:VAL1805 5.0 21.0 1.0

A.G.Evdokimov, M.Pokross, R.Walter, M.Mekel, B.Cox, C.Li, R.Bechard, F.Genbauffe, R.Andrews, C.Diven, B.Howard, V.Rastogi, J.Gray, M.Maier, K.G.Peters. Engineering the Catalytic Domain of Human Protein Tyrosine Phosphatase Beta For Structure-Based Drug Discovery. Acta Crystallogr.,Sect.D V. 62 1435 2006.
ISSN: ISSN 0907-4449
PubMed: 17139078
DOI: 10.1107/S0907444906037784