Magnesium in PDB 4xbr: In Cellulo Crystal Structure of PAK4 in Complex with Inka

All present enzymatic activity of In Cellulo Crystal Structure of PAK4 in Complex with Inka:
2.7.11.1;

The structure of In Cellulo Crystal Structure of PAK4 in Complex with Inka, PDB code: 4xbr was solved by Y.Baskaran, K.C.Ang, P.V.Anekal, W.L.Chan, J.M.Grimes, E.Manser, R.C.Robinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.20 / 2.94
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	144.040, 144.040, 62.510, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23

The binding sites of Magnesium atom in the In Cellulo Crystal Structure of PAK4 in Complex with Inka (pdb code 4xbr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the In Cellulo Crystal Structure of PAK4 in Complex with Inka, PDB code: 4xbr:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the In Cellulo Crystal Structure of PAK4 in Complex with Inka


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of In Cellulo Crystal Structure of PAK4 in Complex with Inka within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:55.3 occ:1.00 O1B A:ATP601 1.5 85.4 1.0 OG A:SER331 2.3 88.0 1.0 PB A:ATP601 2.8 96.5 1.0 O1G A:ATP601 3.1 0.6 1.0 O3B A:ATP601 3.2 0.8 1.0 MG A:MG603 3.5 52.7 1.0 N A:SER331 3.6 80.7 1.0 CB A:SER331 3.6 82.5 1.0 PG A:ATP601 3.8 0.9 1.0 O3A A:ATP601 3.8 0.6 1.0 OD2 A:ASP458 3.9 96.5 1.0 O2B A:ATP601 4.0 83.6 1.0 CG A:PRO183 4.2 68.6 1.0 CA A:SER331 4.2 78.7 1.0 O1A A:ATP601 4.2 0.3 1.0 CD A:PRO183 4.3 70.5 1.0 CA A:GLY330 4.5 68.9 1.0 C A:GLY330 4.5 73.8 1.0 PA A:ATP601 4.5 0.1 1.0 OD2 A:ASP440 4.7 88.9 1.0 O5' A:ATP601 4.7 89.4 1.0 O3G A:ATP601 4.8 0.4 1.0 O2G A:ATP601 4.9 0.1 1.0 CG A:ASP458 5.0 87.6 1.0

Magnesium binding site 2 out of 2 in the In Cellulo Crystal Structure of PAK4 in Complex with Inka


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of In Cellulo Crystal Structure of PAK4 in Complex with Inka within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:52.7 occ:1.00 OD2 A:ASP458 2.0 96.5 1.0 O1A A:ATP601 2.1 0.3 1.0 CG A:ASP458 3.1 87.6 1.0 PA A:ATP601 3.5 0.1 1.0 MG A:MG602 3.5 55.3 1.0 O1B A:ATP601 3.7 85.4 1.0 O A:ASP444 3.8 76.7 1.0 O3A A:ATP601 3.8 0.6 1.0 O1G A:ATP601 3.8 0.6 1.0 CB A:ASP458 3.9 81.8 1.0 OD1 A:ASP458 3.9 84.1 1.0 OG A:SER445 4.1 67.8 1.0 O5' A:ATP601 4.2 89.4 1.0 PB A:ATP601 4.3 96.5 1.0 C A:ASP444 4.4 67.2 1.0 O3' A:ATP601 4.5 96.2 1.0 CB A:ASP444 4.6 65.0 1.0 O2A A:ATP601 4.6 98.0 1.0 OD2 A:ASP440 4.6 88.9 1.0 C3' A:ATP601 4.7 93.3 1.0 CA A:SER445 4.7 61.2 1.0 PG A:ATP601 4.8 0.9 1.0 N A:SER445 4.8 63.9 1.0 O3B A:ATP601 4.9 0.8 1.0 CB A:SER445 4.9 61.6 1.0 O2G A:ATP601 4.9 0.1 1.0

Y.Baskaran, K.C.Ang, P.V.Anekal, W.L.Chan, J.M.Grimes, E.Manser, R.C.Robinson. An in Cellulo-Derived Structure of PAK4 in Complex with Its Inhibitor INKA1 Nat Commun V. 6 8681 2015.
ISSN: ESSN 2041-1723
PubMed: 26607847
DOI: 10.1038/NCOMMS9681