Chlorine in PDB 5ar5: RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole

All present enzymatic activity of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole:
2.7.10.2; 2.7.11.1;

The structure of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole, PDB code: 5ar5 was solved by A.K.Charnley, M.A.Convery, A.Lakdawala Shah, E.Jones, P.Hardwicke, A.Bridges, B.J.Votta, P.J.Gough, R.W.Marquis, J.Bertin, L.Casillas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.66
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	132.176, 132.176, 107.667, 90.00, 90.00, 120.00
R / Rfree (%)	16.95 / 21.661

The structure of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole (pdb code 5ar5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole, PDB code: 5ar5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1312 b:45.6 occ:1.00 CL30 A:IQ71312 0.0 45.6 1.0 C29 A:IQ71312 1.7 40.0 1.0 C28 A:IQ71312 2.7 36.0 1.0 C31 A:IQ71312 2.7 34.0 1.0 O A:HOH2040 3.2 28.6 1.0 CG2 A:THR95 3.6 24.0 1.0 CD A:LYS47 3.7 42.6 1.0 CB A:LYS47 3.9 41.2 1.0 CG2 A:ILE93 3.9 29.3 1.0 C27 A:IQ71312 4.0 34.6 1.0 CD1 A:LEU70 4.0 42.5 1.0 C32 A:IQ71312 4.0 35.9 1.0 CD2 A:LEU79 4.1 25.2 1.0 CB A:ILE93 4.3 33.4 1.0 OE2 A:GLU66 4.4 46.0 1.0 CG A:LYS47 4.4 41.9 1.0 C26 A:IQ71312 4.5 38.0 1.0 CD1 A:ILE93 4.6 39.0 1.0 NZ A:LYS47 4.8 46.4 1.0 CE A:LYS47 4.9 45.6 1.0 CB A:THR95 4.9 26.6 1.0 O A:ILE93 5.0 27.7 1.0

Chlorine binding site 2 out of 2 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Benzimidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1311 b:52.2 occ:1.00 CL30 B:IQ71311 0.0 52.2 1.0 C29 B:IQ71311 1.7 39.4 1.0 C31 B:IQ71311 2.7 39.5 1.0 C28 B:IQ71311 2.7 38.0 1.0 CD B:LYS47 3.6 56.9 1.0 CG2 B:THR95 3.7 34.5 1.0 CD1 B:LEU70 3.8 38.3 1.0 CG2 B:ILE93 3.9 53.0 1.0 C32 B:IQ71311 4.0 39.3 1.0 C27 B:IQ71311 4.0 35.5 1.0 CD2 B:LEU79 4.0 27.6 1.0 OE2 B:GLU66 4.1 58.2 1.0 CB B:LYS47 4.2 55.0 1.0 CB B:ILE93 4.4 50.5 1.0 NZ B:LYS47 4.5 69.0 1.0 C26 B:IQ71311 4.5 35.9 1.0 CD1 B:ILE93 4.5 50.1 1.0 CD B:GLU66 4.5 57.8 1.0 CG B:LYS47 4.5 53.6 1.0 CE B:LYS47 4.7 67.3 1.0 OE1 B:GLU66 4.7 55.6 1.0 CB B:THR95 4.9 35.0 1.0

A.K.Charnley, M.A.Convery, A.Lakdawala Shah, E.Jones, P.Hardwicke, A.Bridges, M.Ouellette, R.Totoritis, B.Schwartz, B.W.King, D.D.Wisnoski, J.Kang, P.M.Eidam, B.J.Votta, P.J.Gough, R.W.Marquis, J.Bertin, L.Casillas. Crystal Structures of Human RIP2 Kinase Catalytic Domain Complexed with Atp-Competitive Inhibitors: Foundations For Understanding Inhibitor Selectivity. Bioorg.Med.Chem. V. 23 7000 2015.
ISSN: ISSN 0968-0896
PubMed: 26455654
DOI: 10.1016/J.BMC.2015.09.038