Chlorine in PDB 3uix: Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor:
2.7.11.1;

The structure of Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor, PDB code: 3uix was solved by L.J.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.14 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.006, 97.006, 80.898, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20.1

The structure of Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor (pdb code 3uix). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor, PDB code: 3uix:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor


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 PIM1 Kinase in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:31.8 occ:0.70 NH1 A:ARG205 3.2 30.0 1.0 NE1 A:TRP212 3.3 29.9 1.0 CD2 A:PHE201 3.7 28.1 1.0 CG A:ARG205 3.8 28.3 1.0 CB A:ARG205 3.9 26.3 1.0 CE2 A:PHE201 4.0 28.3 1.0 CD A:ARG205 4.0 29.3 1.0 CE2 A:TRP212 4.1 27.8 1.0 CD1 A:TRP212 4.2 29.3 1.0 CZ A:ARG205 4.3 31.0 1.0 CZ2 A:TRP212 4.3 27.8 1.0 CA A:ARG205 4.4 25.9 1.0 NE A:ARG205 4.6 28.6 1.0 O A:PHE201 4.8 31.6 1.0 N A:ARG205 4.9 25.8 1.0 O A:GLY203 5.0 29.5 1.0 CG A:PHE201 5.0 28.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PIM1 Kinase in Complex with Small Molecule Inhibitor


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 PIM1 Kinase in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:36.7 occ:1.00 O A:HOH15 3.0 24.4 1.0 NH2 A:ARG73 3.3 52.0 1.0 O A:HOH447 3.3 47.3 1.0 N A:GLU70 3.3 34.5 1.0 CD A:ARG73 3.4 54.6 1.0 CA A:GLY50 3.8 26.8 1.0 CA A:VAL69 3.9 31.6 1.0 CG A:GLU70 3.9 39.1 1.0 CB A:GLU70 4.0 36.8 1.0 CG2 A:VAL69 4.0 32.7 1.0 C A:VAL69 4.1 32.9 1.0 CZ A:ARG73 4.2 54.4 1.0 NE A:ARG73 4.2 54.6 1.0 CA A:GLU70 4.3 37.0 1.0 O A:HIS68 4.3 26.9 1.0 CD A:GLU70 4.3 42.3 1.0 CB A:ARG73 4.4 53.3 1.0 OE2 A:GLU70 4.5 42.0 1.0 CG A:ARG73 4.5 53.7 1.0 O A:HOH420 4.5 30.5 1.0 CB A:VAL69 4.5 32.2 1.0 N A:GLY50 4.7 28.5 1.0 C A:GLY50 4.8 25.4 1.0 N A:VAL69 4.9 28.7 1.0 C A:HIS68 5.0 27.1 1.0

K.Tsuganezawa, H.Watanabe, L.Parker, H.Yuki, S.Taruya, Y.Nakagawa, D.Kamei, M.Mori, N.Ogawa, Y.Tomabechi, N.Handa, T.Honma, S.Yokoyama, H.Kojima, T.Okabe, T.Nagano, A.Tanaka. A Novel Pim-1 Kinase Inhibitor Targeting Residues That Bind the Substrate Peptide. J.Mol.Biol. V. 417 240 2012.
ISSN: ISSN 0022-2836
PubMed: 22306408
DOI: 10.1016/J.JMB.2012.01.036