Chlorine in PDB 3qhw: Structure of A PCDK2/Cyclina Transition-State Mimic

All present enzymatic activity of Structure of A PCDK2/Cyclina Transition-State Mimic:
2.7.11.22;

The structure of Structure of A PCDK2/Cyclina Transition-State Mimic, PDB code: 3qhw was solved by M.A.Young, D.M.Jacobsen, Z.Q.Bao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.73 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.025, 163.450, 73.390, 90.00, 107.08, 90.00
R / Rfree (%)	18.8 / 21.9

The structure of Structure of A PCDK2/Cyclina Transition-State Mimic also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	6 atoms

The binding sites of Chlorine atom in the Structure of A PCDK2/Cyclina Transition-State Mimic (pdb code 3qhw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of A PCDK2/Cyclina Transition-State Mimic, PDB code: 3qhw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of A PCDK2/Cyclina Transition-State Mimic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A PCDK2/Cyclina Transition-State Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:49.3 occ:1.00 NE2 A:GLN131 3.0 67.6 1.0 N A:GLN131 3.1 27.1 1.0 O A:HOH358 3.1 56.4 1.0 CB A:GLN131 3.3 39.7 1.0 CG A:GLN131 3.4 42.1 1.0 CD A:PRO130 3.5 25.5 1.0 N A:PRO130 3.7 26.4 1.0 CD A:GLN131 3.7 65.8 1.0 CD A:LYS129 3.8 30.1 1.0 CA A:GLN131 3.8 35.3 1.0 CG A:LYS129 3.9 30.6 1.0 CG J:PRO-2 3.9 0.7 1.0 CB A:LYS129 4.0 32.8 1.0 C A:PRO130 4.0 26.9 1.0 CB A:PRO130 4.1 24.4 1.0 CA A:PRO130 4.1 25.2 1.0 CG A:PRO130 4.2 29.8 1.0 CB A:LYS88 4.3 28.6 1.0 C A:LYS129 4.4 25.7 1.0 CG A:LYS88 4.4 33.6 1.0 CD A:LYS88 4.5 53.3 1.0 OH A:TYR168 4.7 31.8 1.0 CE A:LYS129 4.8 30.7 1.0 CA A:LYS129 4.8 27.4 1.0 CB J:PRO-2 4.9 0.7 1.0 CE2 A:TYR168 4.9 25.9 1.0 OE1 A:GLN131 4.9 67.5 1.0 CD J:PRO-2 4.9 0.7 1.0 O A:LYS129 5.0 31.2 1.0

Chlorine binding site 2 out of 2 in the Structure of A PCDK2/Cyclina Transition-State Mimic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A PCDK2/Cyclina Transition-State Mimic within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:47.4 occ:1.00 O C:HOH345 3.0 43.7 1.0 N C:GLN131 3.0 25.6 1.0 NE2 C:GLN131 3.2 66.8 1.0 CB C:GLN131 3.3 38.7 1.0 CG C:GLN131 3.5 42.9 1.0 CD C:PRO130 3.5 24.3 1.0 N C:PRO130 3.7 26.0 1.0 CG C:LYS129 3.8 26.3 1.0 CB C:LYS129 3.8 24.5 1.0 CD C:GLN131 3.8 65.8 1.0 CA C:GLN131 3.8 34.9 1.0 CD C:LYS129 3.8 31.5 1.0 CG K:PRO-2 3.9 0.2 1.0 C C:PRO130 4.0 26.6 1.0 CB C:PRO130 4.1 24.6 1.0 CA C:PRO130 4.1 24.3 1.0 C C:LYS129 4.1 28.7 1.0 CG C:PRO130 4.2 28.0 1.0 CB C:LYS88 4.4 29.7 1.0 CA C:LYS129 4.5 25.4 1.0 CG C:LYS88 4.6 33.8 1.0 OH C:TYR168 4.6 29.9 1.0 CD C:LYS88 4.7 53.9 1.0 CE2 C:TYR168 4.7 23.9 1.0 CE C:LYS129 4.7 28.0 1.0 O C:LYS129 4.8 28.6 1.0 CB K:PRO-2 4.8 0.8 1.0 C C:GLN131 5.0 34.1 1.0 OE1 C:GLN131 5.0 68.5 1.0

Z.Q.Bao, D.M.Jacobsen, M.A.Young. Briefly Bound to Activate: Transient Binding of A Second Catalytic Magnesium Activates the Structure and Dynamics of CDK2 Kinase For Catalysis. Structure V. 19 675 2011.
ISSN: ISSN 0969-2126
PubMed: 21565702
DOI: 10.1016/J.STR.2011.02.016