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Calcium in PDB 5lia: Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor, PDB code: 5lia was solved by A.P.Turnbull, P.Shah, A.Cheasty, T.Raynham, L.Pang, P.Owen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.92
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 61.160, 61.580, 66.140, 85.77, 72.68, 80.21
R / Rfree (%) 16 / 20.1

Other elements in 5lia:

The structure of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Potassium (K) 1 atom
Zinc (Zn) 2 atoms
Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor (pdb code 5lia). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor, PDB code: 5lia:

Calcium binding site 1 out of 1 in 5lia

Go back to Calcium Binding Sites List in 5lia
Calcium binding site 1 out of 1 in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca912

b:23.1
occ:1.00
 OD1 A:ASP743 2.3 22.8 1.0
O A:LEU741 2.3 21.1 1.0
OD1 A:ASP735 2.3 18.5 1.0
OD1 A:ASN737 2.3 25.8 1.0
OD1 A:ASN739 2.4 23.5 1.0
O A:HOH1106 2.4 23.8 1.0
CG A:ASN739 3.3 24.6 1.0
CG A:ASP735 3.4 19.9 1.0
CG A:ASN737 3.4 25.6 1.0
C A:LEU741 3.4 22.3 1.0
CG A:ASP743 3.5 25.1 1.0
ND2 A:ASN737 3.8 27.1 1.0
ND2 A:ASN739 3.9 29.2 1.0
CA A:ASP735 3.9 21.1 1.0
N A:ASP743 4.0 24.8 1.0
C A:ARG742 4.0 23.8 1.0
N A:LEU741 4.1 20.6 1.0
CB A:ASP735 4.1 19.5 1.0
CA A:ASP743 4.2 25.6 1.0
N A:ASN739 4.2 23.2 1.0
CA A:LEU741 4.2 21.3 1.0
O A:ARG742 4.3 22.2 1.0
O A:PHE734 4.3 26.1 1.0
OD2 A:ASP735 4.4 19.7 1.0
OE1 A:GLU747 4.4 34.1 1.0
C A:ASP735 4.4 21.9 1.0
N A:ARG742 4.5 23.4 1.0
CB A:ASP743 4.5 25.7 1.0
CB A:ASN739 4.5 24.3 1.0
CB A:LEU741 4.5 24.6 1.0
OD2 A:ASP743 4.5 25.4 1.0
N A:ASN737 4.5 25.6 1.0
O A:HOH1305 4.6 36.6 1.0
CA A:ASN739 4.7 23.5 1.0
CA A:ARG742 4.7 24.8 1.0
N A:TYR738 4.7 23.1 1.0
CB A:ASN737 4.7 25.9 1.0
N A:TYR736 4.8 22.0 1.0
C A:ASN737 4.8 24.8 1.0
N A:GLY740 4.8 20.9 1.0
CA A:ASN737 4.9 25.1 1.0
C A:ASN739 4.9 22.7 1.0
N A:ASP735 5.0 21.9 1.0

Reference:

P.Shah, A.Cheasty, C.Foxton, T.Raynham, M.Farooq, I.F.Gutierrez, A.Lejeune, M.Pritchard, A.Turnbull, L.Pang, P.Owen, S.Boyd, A.Stowell, A.Jordan, N.M.Hamilton, J.R.Hitchin, M.Stockley, E.Macdonald, M.J.Quesada, E.Trivier, J.Skeete, H.Ovaa, W.H.Moolenaar, H.Ryder. Discovery of Potent Inhibitors of the Lysophospholipase Autotaxin. Bioorg. Med. Chem. Lett. V. 26 5403 2016.
ISSN: ESSN 1464-3405
PubMed: 27780639
DOI: 10.1016/J.BMCL.2016.10.036
Page generated: Mon Jul 15 07:41:43 2024

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