Calcium in PDB 3qyl: Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate

All present enzymatic activity of Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate:
1.5.1.3;

The structure of Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate, PDB code: 3qyl was solved by E.J.Collins, A.L.Lee, M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.02 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.865, 44.820, 97.808, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.9

The structure of Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate (pdb code 3qyl). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate, PDB code: 3qyl:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca213 b:13.5 occ:1.00 O A:ASP116 2.4 13.8 1.0 O A:HOH214 2.4 17.7 1.0 O A:HOH168 2.5 15.3 1.0 ND1 A:HIS149 2.6 14.1 1.0 CE1 A:HIS149 3.5 14.5 1.0 C A:ASP116 3.6 15.2 1.0 CG A:HIS149 3.7 13.7 1.0 CB A:HIS149 4.1 11.3 1.0 CA A:ALA117 4.3 13.5 1.0 CA A:HIS149 4.3 11.2 1.0 O A:HOH243 4.3 23.1 1.0 N A:ALA117 4.3 13.1 1.0 O A:HOH221 4.4 25.7 1.0 CB A:ASP116 4.5 12.2 1.0 O A:SER148 4.5 23.1 1.0 O A:HOH187 4.6 25.9 1.0 CA A:ASP116 4.6 10.1 1.0 NE2 A:HIS149 4.7 15.0 1.0 CD2 A:HIS149 4.8 15.1 1.0

Calcium binding site 2 out of 2 in the Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Sensitivity of Receptor Internal Motions to Ligand Binding Affinity and Kinetic Off-Rate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca300 b:49.5 occ:1.00 CB A:ALA83 3.9 13.9 1.0 O A:HOH184 4.3 22.0 1.0

M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, E.J.Collins, A.L.Lee. Evidence For Dynamics in Proteins As A Mechanism For Ligand Dissociation. Nat.Chem.Biol. V. 8 246 2012.
ISSN: ISSN 1552-4450
PubMed: 22246400
DOI: 10.1038/NCHEMBIO.769