Calcium in PDB 6o94: Structure of the IRAK4 Kinase Domain with Compound 17

All present enzymatic activity of Structure of the IRAK4 Kinase Domain with Compound 17:
2.7.11.1;

The structure of Structure of the IRAK4 Kinase Domain with Compound 17, PDB code: 6o94 was solved by C.Yu, J.Drobnick, M.C.Bryan, J.Kiefer, P.J.Lupardus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.99 / 1.98
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.545, 140.111, 87.822, 90.00, 123.36, 90.00
R / Rfree (%)	18.3 / 21.5

The binding sites of Calcium atom in the Structure of the IRAK4 Kinase Domain with Compound 17 (pdb code 6o94). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of the IRAK4 Kinase Domain with Compound 17, PDB code: 6o94:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of the IRAK4 Kinase Domain with Compound 17


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the IRAK4 Kinase Domain with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:63.9 occ:1.00 OD1 A:ASN207 3.6 32.9 1.0 CG A:ASN207 4.6 45.3 1.0 ND2 A:ASN207 4.8 35.5 1.0

Calcium binding site 2 out of 2 in the Structure of the IRAK4 Kinase Domain with Compound 17


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of the IRAK4 Kinase Domain with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:55.0 occ:1.00 OG B:SER423 3.7 44.9 1.0 N B:SER423 3.8 30.1 1.0 CB B:SER423 4.1 34.0 1.0 CA B:ASP422 4.4 27.9 1.0 CA B:SER423 4.6 29.8 1.0 C B:ASP422 4.6 33.4 1.0 CB B:ASP422 4.9 29.3 1.0

M.C.Bryan, J.Drobnick, A.Gobbi, A.Kolesnikov, Y.Chen, N.Rajapaksa, C.Ndubaku, J.Feng, W.Chang, R.Francis, C.Yu, E.F.Choo, K.Dement, Y.Ran, L.An, C.Emson, Z.Huang, S.Sujatha-Bhaskar, H.Brightbill, A.Dipasquale, J.Maher, J.Wai, B.S.Mckenzie, P.J.Lupardus, A.A.Zarrin, J.R.Kiefer. Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem. V. 62 6223 2019.
ISSN: ISSN 0022-2623
PubMed: 31082230
DOI: 10.1021/ACS.JMEDCHEM.9B00439