Calcium in PDB 6sze: RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide.

All present enzymatic activity of RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide.:
2.7.11.1;

The structure of RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide., PDB code: 6sze was solved by M.A.Convery, A.K.Charnley, L.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.94
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	131.660, 131.660, 107.084, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 23.4

The binding sites of Calcium atom in the RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide. (pdb code 6sze). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide., PDB code: 6sze:

Calcium binding site 1 out of 1 in the RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of RIP2 Kinase Catalytic Domain Complex with 5-Amino-1-Phenylpyrazole-4- Carboxamide. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:71.8 occ:1.00 O B:GLU112 2.3 56.5 1.0 C B:GLU112 3.6 46.1 1.0 O B:LEU309 3.9 32.0 1.0 O B:HOH543 4.0 38.7 1.0 O B:GLN308 4.3 31.0 1.0 OE1 B:GLU112 4.3 67.2 1.0 CD B:PRO114 4.4 39.5 1.0 O B:LYS310 4.4 24.1 1.0 CD1 B:TYR113 4.5 38.6 1.0 N B:TYR113 4.5 41.9 1.0 CA B:GLU112 4.5 44.3 1.0 C B:LEU309 4.6 30.2 1.0 CA B:TYR113 4.6 40.4 1.0 CD B:GLU112 4.7 66.8 1.0 CA B:LEU309 4.9 27.5 1.0 CG B:GLU112 5.0 57.9 1.0 CE1 B:TYR113 5.0 37.5 1.0

C.D.Haffner, A.K.Charnley, C.J.Aquino, L.Casillas, M.A.Convery, J.A.Cox, M.A.Elban, N.C.Goodwin, P.J.Gough, P.A.Haile, T.V.Hughes, B.Knapp-Reed, C.Kreatsoulas, A.S.Lakdawala, H.Li, Y.Lian, D.Lipshutz, J.F.Mehlmann, M.Ouellette, J.Romano, L.Shewchuk, A.Shu, B.J.Votta, H.Zhou, J.Bertin, R.W.Marquis. Discovery of Pyrazolocarboxamides As Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors. Acs Med.Chem.Lett. V. 10 1518 2019.
ISSN: ISSN 1948-5875
PubMed: 31749904
DOI: 10.1021/ACSMEDCHEMLETT.9B00141