Magnesium in PDB 7akm: Crystal Structure of CHK1 Kinase Domain in Complex with Atpys

All present enzymatic activity of Crystal Structure of CHK1 Kinase Domain in Complex with Atpys:
2.7.11.1;

The structure of Crystal Structure of CHK1 Kinase Domain in Complex with Atpys, PDB code: 7akm was solved by M.Day, A.W.Oliver, L.H.Pearl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.63 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.62, 89.27, 112.03, 90, 90, 90
R / Rfree (%)	19.7 / 24.2

The binding sites of Magnesium atom in the Crystal Structure of CHK1 Kinase Domain in Complex with Atpys (pdb code 7akm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of CHK1 Kinase Domain in Complex with Atpys, PDB code: 7akm:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of CHK1 Kinase Domain in Complex with Atpys


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CHK1 Kinase Domain in Complex with Atpys within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:29.7 occ:1.00 OD2 A:ASP148 2.2 30.7 1.0 O2A A:AGS401 2.2 27.9 1.0 OD1 A:ASN135 2.4 27.1 1.0 O2B A:AGS401 2.6 36.4 1.0 O A:HOH534 2.8 32.1 1.0 HD21 A:ASN135 3.0 32.5 1.0 O A:HOH583 3.1 37.8 1.0 CG A:ASP148 3.2 32.9 1.0 O A:HOH503 3.2 33.6 1.0 CG A:ASN135 3.3 19.6 1.0 PB A:AGS401 3.3 36.3 1.0 PA A:AGS401 3.3 37.2 1.0 HB2 A:ASP148 3.3 32.0 1.0 MG A:MG403 3.4 31.4 1.0 HB3 A:ASP148 3.5 32.0 1.0 ND2 A:ASN135 3.5 27.1 1.0 CB A:ASP148 3.6 26.7 1.0 O1B A:AGS401 3.6 37.2 1.0 O3A A:AGS401 3.7 37.0 1.0 O A:HOH652 4.0 32.4 1.0 O1A A:AGS401 4.0 38.1 1.0 O A:HOH515 4.1 25.8 1.0 O A:HOH509 4.2 37.2 1.0 H5'1 A:AGS401 4.3 42.8 1.0 HD22 A:ASN135 4.3 32.5 1.0 OD1 A:ASP148 4.4 32.2 1.0 CB A:ASN135 4.7 19.3 1.0 O5' A:AGS401 4.7 34.7 1.0 HA A:ASN135 4.7 23.2 1.0 O3B A:AGS401 4.8 44.8 1.0 HB3 A:ASN135 4.9 23.2 1.0 O2G A:AGS401 5.0 42.0 1.0 HE3 A:LYS132 5.0 26.6 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of CHK1 Kinase Domain in Complex with Atpys


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CHK1 Kinase Domain in Complex with Atpys within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:31.4 occ:1.00 O2B A:AGS401 1.8 36.4 1.0 O2G A:AGS401 2.0 42.0 1.0 O A:HOH547 2.1 32.6 1.0 O A:HOH652 2.1 32.4 1.0 OD2 A:ASP148 2.2 30.7 1.0 O A:HOH509 2.2 37.2 1.0 HOG2 A:AGS401 2.4 50.3 1.0 CG A:ASP148 3.0 32.9 1.0 PB A:AGS401 3.2 36.3 1.0 OD1 A:ASP148 3.2 32.2 1.0 PG A:AGS401 3.4 40.8 1.0 MG A:MG402 3.4 29.7 1.0 O A:HOH583 3.6 37.8 1.0 O3B A:AGS401 3.7 44.8 1.0 O3A A:AGS401 3.8 37.0 1.0 HZ1 A:LYS38 4.1 56.9 1.0 O1A A:AGS401 4.2 38.1 1.0 HSG A:AGS401 4.2 56.9 1.0 PA A:AGS401 4.3 37.2 1.0 O A:HOH595 4.3 43.3 1.0 O2A A:AGS401 4.4 27.9 1.0 O1B A:AGS401 4.4 37.2 1.0 CB A:ASP148 4.5 26.7 1.0 O3G A:AGS401 4.5 43.5 1.0 S1G A:AGS401 4.5 47.5 1.0 HA3 A:GLY150 4.5 35.6 1.0 HB2 A:ASP148 4.6 32.0 1.0 H A:GLY150 4.8 37.0 1.0 HB3 A:ASP148 4.8 32.0 1.0 NZ A:LYS38 4.9 47.4 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of CHK1 Kinase Domain in Complex with Atpys


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of CHK1 Kinase Domain in Complex with Atpys within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg307 b:57.2 occ:1.00 O A:HOH645 2.0 66.2 1.0 O B:HOH534 2.2 47.9 1.0 OD2 B:ASP148 2.5 34.0 1.0 O A:HOH675 2.6 61.5 1.0 O B:HOH532 2.6 50.6 1.0 O B:HOH438 2.9 38.7 1.0 HH12 A:ARG263 3.1 87.2 1.0 HH11 A:ARG263 3.3 87.2 1.0 CG B:ASP148 3.4 33.2 1.0 O B:HOH570 3.5 53.4 1.0 OD1 B:ASP148 3.5 27.6 1.0 NH1 A:ARG263 3.5 72.7 1.0 O B:HOH597 3.6 53.6 1.0 HZ3 B:LYS38 3.7 58.5 1.0 O B:HOH414 3.9 34.8 1.0 HD2 B:TYR20 4.2 87.6 1.0 HB2 B:TYR20 4.3 100.0 1.0 HZ1 B:LYS38 4.4 58.5 1.0 NZ B:LYS38 4.4 48.8 1.0 CD2 B:TYR20 4.6 73.0 1.0 O B:HOH574 4.6 71.8 1.0 HZ2 B:LYS38 4.7 58.5 1.0 O B:HOH421 4.7 37.6 1.0 O A:HOH537 4.8 54.3 1.0 CB B:ASP148 4.8 21.7 1.0 CZ A:ARG263 4.8 72.2 1.0 HA3 B:GLY150 4.9 35.7 1.0 HB2 B:ASP148 5.0 26.1 1.0

M.Day, S.Parry-Morris, J.Houghton-Gisby, A.W.Oliver, L.H.Pearl. Structural Basis For Recruitment of the CHK1 Dna Damage Kinase By the Claspin Scaffold Protein. Structure 2021.
ISSN: ISSN 0969-2126
PubMed: 33789090
DOI: 10.1016/J.STR.2021.03.007