Chlorine in PDB 4itj: Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4

All present enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4:
2.7.11.1;

The structure of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4, PDB code: 4itj was solved by T.Xie, W.Peng, Y.Liu, C.Yan, Y.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.24 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.841, 97.136, 128.119, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.2

The structure of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Iodine	(I)	9 atoms

The binding sites of Chlorine atom in the Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4 (pdb code 4itj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4, PDB code: 4itj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:16.9 occ:1.00 CL2 A:1HX301 0.0 16.9 1.0 C5 A:1HX301 1.8 17.4 1.0 C6 A:1HX301 2.7 19.5 1.0 C4 A:1HX301 2.8 19.4 1.0 C7 A:1HX301 3.1 15.8 1.0 O A:ILE154 3.4 14.1 1.0 C A:ILE154 3.6 15.9 1.0 CA A:ALA155 3.6 14.8 1.0 C A:ALA155 3.6 18.5 1.0 N A:ALA155 3.7 14.1 1.0 CG2 A:ILE154 3.8 14.0 1.0 O11 A:1HX301 3.8 17.7 1.0 N A:ASP156 3.8 16.2 1.0 C10 A:1HX301 4.0 16.8 1.0 C1 A:1HX301 4.0 17.7 1.0 C3 A:1HX301 4.0 20.0 1.0 CD1 A:LEU129 4.1 12.9 1.0 O A:ALA155 4.1 14.4 1.0 CD2 A:HIS136 4.1 13.9 1.0 CB A:ILE154 4.2 13.2 1.0 N8 A:1HX301 4.3 17.1 1.0 NE2 A:HIS136 4.3 14.9 1.0 C9 A:1HX301 4.5 17.1 1.0 C2 A:1HX301 4.5 18.1 1.0 CB A:VAL75 4.5 14.4 1.0 CB A:ASP156 4.5 20.2 1.0 CA A:ILE154 4.6 14.0 1.0 CD2 A:LEU129 4.6 14.6 1.0 CA A:ASP156 4.7 19.6 1.0 CG1 A:VAL75 4.7 12.2 1.0 CG A:LEU129 4.9 14.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:17.4 occ:1.00 CL2 B:1HX301 0.0 17.4 1.0 C5 B:1HX301 1.8 15.6 1.0 C4 B:1HX301 2.7 13.2 1.0 C6 B:1HX301 2.7 15.4 1.0 C7 B:1HX301 3.1 12.5 1.0 O B:ILE154 3.2 13.8 1.0 C B:ILE154 3.6 12.5 1.0 C B:ALA155 3.6 15.0 1.0 CA B:ALA155 3.6 11.7 1.0 N B:ALA155 3.8 11.4 1.0 N B:ASP156 3.9 12.2 1.0 O11 B:1HX301 3.9 15.6 1.0 CG2 B:ILE154 3.9 10.7 1.0 C10 B:1HX301 3.9 13.6 1.0 CD1 B:LEU129 3.9 13.3 1.0 C3 B:1HX301 4.0 13.9 1.0 C1 B:1HX301 4.0 15.2 1.0 O B:ALA155 4.0 11.4 1.0 CD2 B:HIS136 4.2 13.2 1.0 CB B:ILE154 4.3 10.1 1.0 N8 B:1HX301 4.3 15.4 1.0 NE2 B:HIS136 4.3 15.3 1.0 CB B:VAL75 4.4 13.1 1.0 CG1 B:VAL75 4.4 10.2 1.0 C2 B:1HX301 4.5 14.2 1.0 C9 B:1HX301 4.5 14.1 1.0 CB B:ASP156 4.6 13.4 1.0 CA B:ILE154 4.6 12.2 1.0 CD2 B:LEU129 4.6 12.4 1.0 CA B:ASP156 4.7 13.8 1.0 CG B:LEU129 4.8 13.4 1.0

T.Xie, W.Peng, Y.Liu, C.Yan, J.Maki, A.Degterev, J.Yuan, Y.Shi. Structural Basis of RIP1 Inhibition By Necrostatins. Structure V. 21 493 2013.
ISSN: ISSN 0969-2126
PubMed: 23473668
DOI: 10.1016/J.STR.2013.01.016