Aluminium in PDB 4nst: Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride

All present enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride, PDB code: 4nst was solved by C.A.Boesken, L.Farnung, K.Anand, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.71 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.720, 78.850, 91.490, 104.04, 85.76, 101.46
R / Rfree (%)	19.5 / 24

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Aluminium atom in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride (pdb code 4nst). This binding sites where shown within 5.0 Angstroms radius around Aluminium atom.
In total 2 binding sites of Aluminium where determined in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride, PDB code: 4nst:
Jump to Aluminium binding site number: 1; 2;

Aluminium binding site 1 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 1 of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:Al1102 b:89.1 occ:1.00 AL A:AF31102 0.0 89.1 1.0 F1 A:AF31102 1.7 41.9 1.0 F3 A:AF31102 1.7 97.5 1.0 F2 A:AF31102 1.7 68.7 1.0 MG A:MG1104 2.9 51.9 1.0 O3B A:ADP1101 3.0 29.1 1.0 MG A:MG1103 3.2 27.9 1.0 OD2 A:ASP877 3.5 36.1 1.0 OD2 A:ASP859 3.6 35.1 1.0 NZ A:LYS861 4.0 54.9 1.0 O2B A:ADP1101 4.0 45.7 1.0 PB A:ADP1101 4.1 35.5 1.0 CE A:LYS861 4.1 36.5 1.0 O A:HOH1263 4.2 30.1 1.0 O A:HOH1201 4.4 34.3 1.0 CG A:ASP877 4.6 20.9 1.0 O1B A:ADP1101 4.7 37.1 1.0 ND2 A:ASN864 4.7 20.7 1.0 CG A:ASP859 4.7 29.9 1.0 OD1 A:ASN864 4.8 24.8 1.0 OD1 A:ASP877 4.9 33.2 1.0 O A:HOH1216 5.0 54.8 1.0

Aluminium binding site 2 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 2 of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ C:Al1102 b:0.4 occ:1.00 AL C:AF31102 0.0 0.4 1.0 F2 C:AF31102 1.8 45.4 1.0 F1 C:AF31102 1.8 86.7 1.0 F3 C:AF31102 1.8 69.8 1.0 O3B C:ADP1101 3.1 28.7 1.0 MG C:MG1104 3.1 56.8 1.0 MG C:MG1103 3.5 32.6 1.0 OD2 C:ASP877 3.5 39.5 1.0 OD2 C:ASP859 3.8 37.4 1.0 O2B C:ADP1101 3.8 40.7 1.0 O C:HOH1258 3.8 57.2 1.0 PB C:ADP1101 4.0 36.8 1.0 O C:HOH1259 4.2 41.5 1.0 NZ C:LYS861 4.3 52.2 1.0 CE C:LYS861 4.4 41.2 1.0 O C:HOH1268 4.4 26.4 1.0 O C:HOH1254 4.5 59.0 1.0 CG C:ASP877 4.7 26.5 1.0 O1B C:ADP1101 4.8 40.1 1.0 ND2 C:ASN864 4.8 22.5 1.0 OG1 C:THR737 4.8 46.6 1.0 CG C:ASP859 4.9 30.6 1.0

C.A.Bosken, L.Farnung, C.Hintermair, M.Merzel Schachter, K.Vogel-Bachmayr, D.Blazek, K.Anand, R.P.Fisher, D.Eick, M.Geyer. The Structure and Substrate Specificity of Human CDK12/Cyclin K. Nat Commun V. 5 3505 2014.
ISSN: ESSN 2041-1723
PubMed: 24662513
DOI: 10.1038/NCOMMS4505