Chlorine in PDB 3d44: Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic

All present enzymatic activity of Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic:
3.1.3.48;

The structure of Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic, PDB code: 3d44 was solved by D.A.Critton, A.Tortajada, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	119.072, 38.880, 83.698, 90.00, 124.89, 90.00
R / Rfree (%)	16.4 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic (pdb code 3d44). 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 Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic, PDB code: 3d44:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic


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 Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:13.9 occ:1.00 O A:HOH469 2.9 30.4 1.0 O A:HOH345 3.0 8.6 1.0 O A:HOH476 3.1 29.7 1.0 N A:TYR137 3.5 8.0 1.0 NE2 A:GLN288 3.6 11.4 1.0 CB A:TYR137 3.7 9.9 1.0 CG1 A:VAL143 3.7 7.5 1.0 CG2 A:VAL143 3.8 6.6 1.0 OE1 A:GLN288 4.0 8.5 1.0 CD A:LYS140 4.1 11.8 1.0 CA A:TYR137 4.2 9.7 1.0 CD A:GLN288 4.2 14.2 1.0 CA A:GLY136 4.3 6.0 1.0 CB A:VAL143 4.3 7.4 1.0 C A:GLY136 4.4 7.7 1.0 O A:HOH480 4.6 24.2 1.0 NH1 A:ARG284 4.8 11.5 1.0 CB A:LYS140 4.8 13.0 1.0 O A:TYR137 4.8 8.8 1.0 CE A:LYS140 4.8 28.6 1.0 O A:HOH572 4.9 38.0 1.0 O A:HOH428 5.0 20.2 1.0 CG A:LYS140 5.0 13.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic


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 Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3 b:15.8 occ:1.00 NE2 A:HIS324 3.1 10.7 1.0 N A:ALA243 3.2 9.0 1.0 O A:HOH459 3.3 32.1 1.0 CB A:SER242 3.7 10.0 1.0 CA A:SER242 3.7 9.6 1.0 CE1 A:HIS324 3.9 12.6 1.0 C A:SER242 4.0 10.6 1.0 CD2 A:HIS324 4.1 10.7 1.0 CB A:ALA243 4.1 7.7 1.0 CA A:ALA243 4.2 8.0 1.0 N A:GLY244 4.5 8.9 1.0 CD2 A:LEU328 4.7 7.2 1.0 OG A:SER242 4.8 13.3 1.0 C A:ALA243 4.9 8.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic


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 Heptp in Complex with A Dually Phosphorylated ERK2 Peptide Mimetic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4 b:26.9 occ:1.00 O A:HOH609 2.2 23.5 1.0 O A:HOH608 2.2 28.5 1.0 NH1 A:ARG135 3.3 16.4 1.0 CD1 A:LEU307 3.3 11.4 1.0 NH2 A:ARG135 3.5 18.0 1.0 CZ A:ARG135 3.8 18.4 1.0 O A:HOH493 4.0 36.0 1.0 CG A:ARG55 4.5 10.2 1.0 CG A:GLN304 4.6 9.1 1.0 CB A:GLN304 4.7 9.9 1.0 CA A:ARG55 4.8 9.2 1.0 CA A:GLN304 4.8 8.8 1.0 CG A:LEU307 4.8 10.7 1.0 O A:LEU54 4.8 10.8 1.0 O A:HOH605 4.8 44.7 1.0

D.A.Critton, A.Tortajada, G.Stetson, W.Peti, R.Page. Structural Basis of Substrate Recognition By Hematopoietic Tyrosine Phosphatase. Biochemistry V. 47 13336 2008.
ISSN: ISSN 0006-2960
PubMed: 19053285
DOI: 10.1021/BI801724N