Chlorine in PDB 3qhr: 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: 3qhr 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)	37.80 / 2.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.690, 163.910, 73.280, 90.00, 107.38, 90.00
R / Rfree (%)	17.9 / 21

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 3qhr). 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: 3qhr:
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:60.7 occ:1.00 NE2 A:GLN131 3.0 74.1 1.0 N A:GLN131 3.0 32.4 1.0 O A:HOH360 3.1 67.5 1.0 CB A:GLN131 3.2 38.5 1.0 CG A:GLN131 3.5 52.1 1.0 CD A:PRO130 3.5 28.9 1.0 N A:PRO130 3.7 35.0 1.0 O K:HOH215 3.7 61.8 1.0 CD A:GLN131 3.7 86.1 1.0 CA A:GLN131 3.7 32.1 1.0 CG A:LYS129 3.8 34.5 1.0 CD A:LYS129 3.9 32.0 1.0 C A:PRO130 4.0 34.8 1.0 CB A:PRO130 4.0 31.9 1.0 CB A:LYS129 4.0 29.8 1.0 CA A:PRO130 4.1 32.3 1.0 CG A:PRO130 4.2 29.6 1.0 C A:LYS129 4.2 33.9 1.0 O K:HOH392 4.4 59.9 1.0 CB A:LYS88 4.4 37.8 1.0 CD A:LYS88 4.5 70.7 1.0 CG A:LYS88 4.5 37.6 1.0 CE A:LYS129 4.6 33.8 1.0 CA A:LYS129 4.7 33.3 1.0 OH A:TYR168 4.8 33.4 1.0 O A:LYS129 4.8 33.0 1.0 OE1 A:GLN131 4.9 94.1 1.0 CE2 A:TYR168 4.9 26.4 1.0 C A:GLN131 4.9 38.2 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:60.1 occ:1.00 NE2 C:GLN131 3.0 72.5 1.0 O C:HOH333 3.1 53.5 1.0 N C:GLN131 3.2 31.7 1.0 CB C:GLN131 3.3 37.0 1.0 CG C:GLN131 3.6 51.9 1.0 CD C:PRO130 3.6 30.0 1.0 CD C:GLN131 3.7 85.2 1.0 N C:PRO130 3.8 33.6 1.0 CG C:LYS129 3.8 30.6 1.0 CA C:GLN131 3.8 31.7 1.0 CD C:LYS129 3.9 30.2 1.0 CB C:LYS129 4.0 27.0 1.0 CB C:PRO130 4.1 31.5 1.0 C C:PRO130 4.1 32.5 1.0 O C:HOH358 4.2 67.6 1.0 CA C:PRO130 4.2 25.6 1.0 CG C:PRO130 4.3 32.7 1.0 C C:LYS129 4.3 31.9 1.0 CD C:LYS88 4.5 67.9 1.0 CE C:LYS129 4.5 31.9 1.0 CB C:LYS88 4.5 34.4 1.0 CG C:LYS88 4.5 37.2 1.0 OH C:TYR168 4.7 37.0 1.0 CA C:LYS129 4.8 34.3 1.0 CE2 C:TYR168 4.8 21.2 1.0 OE1 C:GLN131 4.9 93.8 1.0 O C:LYS129 4.9 32.4 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