Magnesium in PDB 4r8q: Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1

All present enzymatic activity of Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1:
2.7.11.1;

The structure of Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1, PDB code: 4r8q was solved by D.R.Tomchick, H.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.51 / 2.31
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	108.768, 147.632, 47.196, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.4

The binding sites of Magnesium atom in the Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1 (pdb code 4r8q). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1, PDB code: 4r8q:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1502 b:27.2 occ:1.00 O1B A:ADP1501 1.9 28.8 1.0 O2A A:ADP1501 2.1 19.1 1.0 O A:HOH1601 2.1 20.4 1.0 O A:HOH1602 2.1 21.4 1.0 OD1 A:ASN922 2.1 20.3 1.0 OD2 A:ASP946 2.1 29.4 1.0 HD21 A:ASN922 3.1 19.1 1.0 CG A:ASN922 3.1 16.2 1.0 CG A:ASP946 3.2 26.6 1.0 HB2 A:ASP946 3.3 29.2 1.0 PB A:ADP1501 3.3 27.7 1.0 PA A:ADP1501 3.4 18.8 1.0 ND2 A:ASN922 3.5 15.9 1.0 CB A:ASP946 3.6 24.3 1.0 H5'2 A:ADP1501 3.7 30.5 1.0 HB3 A:ASP946 3.8 29.2 1.0 O3A A:ADP1501 3.8 24.6 1.0 O3B A:ADP1501 3.9 31.1 1.0 MG A:MG1503 3.9 32.6 1.0 HA3 A:GLY796 3.9 38.4 1.0 O A:HOH1605 4.0 27.1 1.0 H A:ALA797 4.1 63.5 1.0 OD2 A:ASP921 4.2 42.9 1.0 H3' A:ADP1501 4.2 30.9 1.0 OD1 A:ASP946 4.2 25.6 1.0 HA A:ASN922 4.3 21.9 1.0 HD22 A:ASN922 4.3 19.1 1.0 OD2 A:ASP917 4.3 23.3 1.0 HA2 A:GLY796 4.4 38.4 1.0 O1A A:ADP1501 4.4 22.9 1.0 HD12 A:ILE945 4.5 24.5 1.0 CB A:ASN922 4.5 16.8 1.0 O2B A:ADP1501 4.5 27.7 1.0 O5' A:ADP1501 4.5 25.7 1.0 C5' A:ADP1501 4.5 25.4 1.0 OD1 A:ASP921 4.6 36.9 1.0 CG A:ASP921 4.6 36.0 1.0 O3' A:ADP1501 4.6 30.3 1.0 HO3' A:ADP1501 4.6 36.4 1.0 CA A:GLY796 4.6 32.0 1.0 HD11 A:ILE945 4.6 24.5 1.0 O A:ASP921 4.7 27.6 1.0 O A:HOH1603 4.7 14.0 1.0 HE3 A:LYS919 4.7 55.2 1.0 HE2 A:LYS919 4.8 55.2 1.0 CA A:ASN922 4.8 18.2 1.0 HB3 A:ASN922 4.9 20.2 1.0 C3' A:ADP1501 4.9 25.8 1.0 N A:ALA797 4.9 52.9 1.0 CD1 A:ILE945 4.9 20.4 1.0 HD13 A:ILE945 5.0 24.5 1.0

Magnesium binding site 2 out of 2 in the Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1503 b:32.6 occ:1.00 OD1 A:ASP946 2.1 25.6 1.0 O A:HOH1604 2.1 32.3 1.0 O A:HOH1603 2.1 14.0 1.0 O A:HOH1605 2.1 27.1 1.0 O3B A:ADP1501 2.2 31.1 1.0 OD2 A:ASP946 2.2 29.4 1.0 CG A:ASP946 2.4 26.6 1.0 HG2 A:GLN949 3.3 34.0 1.0 PB A:ADP1501 3.3 27.7 1.0 O1B A:ADP1501 3.5 28.8 1.0 HD2 A:PHE798 3.5 52.5 1.0 OD2 A:ASP917 3.7 23.3 1.0 H A:GLY948 3.8 24.9 1.0 HZ1 A:LYS821 3.9 27.0 1.0 CB A:ASP946 3.9 24.3 1.0 HA3 A:GLY948 3.9 23.8 1.0 MG A:MG1502 3.9 27.2 1.0 O A:HOH1602 4.0 21.4 1.0 HE2 A:PHE798 4.1 53.9 1.0 CG A:GLN949 4.2 28.3 1.0 HB3 A:ASP946 4.2 29.2 1.0 H A:GLN949 4.2 21.3 1.0 HD21 A:ASN922 4.2 19.1 1.0 O3A A:ADP1501 4.3 24.6 1.0 CD2 A:PHE798 4.3 43.7 1.0 HB2 A:ASP946 4.4 29.2 1.0 HG3 A:GLN949 4.4 34.0 1.0 O2B A:ADP1501 4.4 27.7 1.0 N A:GLY948 4.5 20.7 1.0 HB3 A:ALA797 4.5 72.0 1.0 CA A:GLY948 4.6 19.9 1.0 HA A:ASP946 4.6 23.6 1.0 CE2 A:PHE798 4.6 44.9 1.0 NZ A:LYS821 4.6 22.5 1.0 O2A A:ADP1501 4.7 19.1 1.0 OE1 A:GLN949 4.7 42.1 1.0 CA A:ASP946 4.7 19.7 1.0 N A:GLN949 4.7 17.8 1.0 HZ2 A:LYS821 4.7 27.0 1.0 HB3 A:ASP917 4.7 26.1 1.0 C A:ASP946 4.8 16.8 1.0 CG A:ASP917 4.8 21.8 1.0 O A:ASP946 4.8 18.3 1.0 HZ3 A:LYS821 4.9 27.0 1.0 CD A:GLN949 4.9 37.3 1.0 ND2 A:ASN922 4.9 15.9 1.0 H A:ALA797 4.9 63.5 1.0 PA A:ADP1501 5.0 18.8 1.0

J.Kang, M.Yang, B.Li, W.Qi, C.Zhang, K.M.Shokat, D.R.Tomchick, M.Machius, H.Yu. Structure and Substrate Recruitment of the Human Spindle Checkpoint Kinase BUB1. Mol.Cell V. 32 394 2008.
ISSN: ISSN 1097-2765
PubMed: 18995837
DOI: 10.1016/J.MOLCEL.2008.09.017