Magnesium in PDB 5khw: Crystal Structure of JAK1 in Complex with Adp

All present enzymatic activity of Crystal Structure of JAK1 in Complex with Adp:
2.7.10.2;

The structure of Crystal Structure of JAK1 in Complex with Adp, PDB code: 5khw was solved by S.Han, N.L.Caspers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.31 / 2.47
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.631, 146.620, 49.936, 90.00, 116.74, 90.00
R / Rfree (%)	18.5 / 23.1

The binding sites of Magnesium atom in the Crystal Structure of JAK1 in Complex with Adp (pdb code 5khw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of JAK1 in Complex with Adp, PDB code: 5khw:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of JAK1 in Complex with Adp


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 JAK1 in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1202 b:30.6 occ:1.00 OD1 A:ASN1008 2.2 28.5 1.0 O1A A:ADP1201 2.3 29.4 1.0 O2B A:ADP1201 2.6 27.2 1.0 O3A A:ADP1201 2.8 31.4 1.0 PA A:ADP1201 3.0 26.6 1.0 HOB2 A:ADP1201 3.0 27.4 0.0 OD2 A:ASP1021 3.1 43.6 1.0 PB A:ADP1201 3.2 32.8 1.0 CG A:ASN1008 3.3 30.5 1.0 H5'2 A:ADP1201 3.4 30.0 0.0 O A:HOH1322 3.6 46.6 1.0 CG A:ASP1021 3.7 35.1 1.0 ND2 A:ASN1008 3.9 26.0 1.0 CB A:ASP1021 3.9 28.5 1.0 O1B A:ADP1201 3.9 36.8 1.0 O5' A:ADP1201 3.9 27.7 1.0 C5' A:ADP1201 4.2 30.1 1.0 H3' A:ADP1201 4.3 22.7 0.0 O A:ARG1007 4.3 30.6 1.0 O2A A:ADP1201 4.3 24.6 1.0 O3B A:ADP1201 4.5 37.2 1.0 O3' A:ADP1201 4.5 20.9 1.0 CB A:ASN1008 4.6 22.5 1.0 OD1 A:ASP1021 4.6 37.5 1.0 CG A:ARG1007 4.6 31.1 1.0 C3' A:ADP1201 4.8 23.1 1.0 C A:ARG1007 4.8 30.7 1.0 CA A:ASN1008 4.8 24.0 1.0 CD A:ARG1007 4.9 32.6 1.0 H5'1 A:ADP1201 4.9 30.5 0.0 OD2 A:ASP1003 5.0 45.3 1.0 HO3' A:ADP1201 5.0 20.6 0.0

Magnesium binding site 2 out of 2 in the Crystal Structure of JAK1 in Complex with Adp


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 JAK1 in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1202 b:32.1 occ:1.00 OD1 B:ASN1008 2.3 50.5 1.0 O1A B:ADP1201 2.4 45.1 1.0 O2B B:ADP1201 2.4 47.6 1.0 O3A B:ADP1201 2.8 43.8 1.0 HOB2 B:ADP1201 2.9 48.4 0.0 PA B:ADP1201 3.0 42.7 1.0 PB B:ADP1201 3.1 45.7 1.0 H5'2 B:ADP1201 3.2 38.6 0.0 CG B:ASN1008 3.4 66.2 1.0 OD2 B:ASP1021 3.4 54.2 1.0 ND2 B:ASN1008 3.8 61.4 1.0 CB B:ASP1021 3.9 34.7 1.0 CG B:ASP1021 3.9 47.8 1.0 O5' B:ADP1201 3.9 40.7 1.0 O1B B:ADP1201 3.9 45.9 1.0 C5' B:ADP1201 4.1 39.2 1.0 H3' B:ADP1201 4.3 42.0 0.0 O3B B:ADP1201 4.4 47.4 1.0 O2A B:ADP1201 4.4 43.7 1.0 O B:ARG1007 4.5 42.8 1.0 O3' B:ADP1201 4.5 41.7 1.0 CG B:ARG1007 4.7 35.9 1.0 CB B:ASN1008 4.7 41.6 1.0 CD B:ARG1007 4.7 47.3 1.0 C3' B:ADP1201 4.8 43.0 1.0 OD2 B:ASP1003 4.8 51.4 1.0 NE B:ARG1007 4.8 55.1 1.0 H5'1 B:ADP1201 4.8 40.1 0.0 OD1 B:ASP1021 4.9 47.3 1.0 O B:HOH1311 4.9 55.7 1.0 C B:ARG1007 4.9 42.7 1.0 CA B:ASN1008 4.9 38.8 1.0 C4' B:ADP1201 5.0 44.0 1.0 HO3' B:ADP1201 5.0 41.5 0.0

N.L.Caspers, S.Han, F.Rajamohan, L.R.Hoth, K.F.Geoghegan, T.A.Subashi, M.L.Vazquez, N.Kaila, C.N.Cronin, E.Johnson, R.G.Kurumbail. Development of A High-Throughput Crystal Structure-Determination Platform For JAK1 Using A Novel Metal-Chelator Soaking System. Acta Crystallogr F Struct V. 72 840 2016BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 27827355
DOI: 10.1107/S2053230X16016356