Chlorine in PDB 4ith: Crystal Structure of RIP1 Kinase in Complex with Necrostatin-1 Analog

All present enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-1 Analog:
2.7.11.1;

The structure of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-1 Analog, PDB code: 4ith 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)	37.89 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.128, 93.605, 129.070, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 24.7

The structure of Crystal Structure of RIP1 Kinase in Complex with Necrostatin-1 Analog also contains other interesting chemical elements:

Iodine	(I)	10 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of RIP1 Kinase in Complex with Necrostatin-1 Analog (pdb code 4ith). 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-1 Analog, PDB code: 4ith:
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-1 Analog


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-1 Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:35.6 occ:1.00 CL1 A:RCM307 0.0 35.6 1.0 C4 A:RCM307 1.5 35.6 1.0 C5 A:RCM307 2.5 35.6 1.0 C3 A:RCM307 2.5 35.6 1.0 N1 A:RCM307 3.1 35.6 1.0 OG A:SER161 3.4 30.3 1.0 CB A:SER161 3.4 29.9 1.0 CD2 A:HIS136 3.5 25.9 1.0 CB A:ASP156 3.6 29.5 1.0 C2 A:RCM307 3.7 35.6 1.0 C6 A:RCM307 3.8 35.6 1.0 OD2 A:ASP156 3.9 30.8 1.0 CG A:HIS136 4.0 26.1 1.0 CG A:ASP156 4.0 30.2 1.0 CG1 A:VAL134 4.1 29.5 1.0 NE2 A:HIS136 4.1 25.9 1.0 CA A:HIS136 4.2 26.9 1.0 C1 A:RCM307 4.3 35.6 1.0 C8 A:RCM307 4.4 35.6 1.0 CB A:HIS136 4.4 25.8 1.0 CD1 A:LEU129 4.6 25.1 1.0 C7 A:RCM307 4.7 35.6 1.0 ND1 A:HIS136 4.7 26.5 1.0 CE1 A:HIS136 4.8 26.6 1.0 O A:HIS136 4.8 27.9 1.0 CA A:SER161 4.8 30.5 1.0 CD2 A:LEU129 4.9 26.4 1.0 CA A:ASP156 4.9 29.9 1.0 N A:HIS136 5.0 27.4 1.0 OD1 A:ASP156 5.0 29.9 1.0

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


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-1 Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:33.2 occ:1.00 CL1 B:RCM307 0.0 33.2 1.0 C4 B:RCM307 1.5 33.2 1.0 C5 B:RCM307 2.5 33.2 1.0 C3 B:RCM307 2.5 33.2 1.0 N1 B:RCM307 3.1 33.2 1.0 OG B:SER161 3.3 35.2 1.0 CB B:SER161 3.4 35.0 1.0 CB B:ASP156 3.5 28.9 1.0 C2 B:RCM307 3.7 33.2 1.0 C6 B:RCM307 3.8 33.2 1.0 OD2 B:ASP156 3.8 31.9 1.0 CG B:ASP156 3.9 30.7 1.0 CD2 B:HIS136 4.0 29.6 1.0 CG1 B:VAL134 4.0 38.4 1.0 CG B:HIS136 4.2 30.5 1.0 C1 B:RCM307 4.3 33.2 1.0 CA B:HIS136 4.3 31.4 1.0 NE2 B:HIS136 4.3 30.9 1.0 C8 B:RCM307 4.4 33.2 1.0 CB B:HIS136 4.6 29.9 1.0 ND1 B:HIS136 4.7 31.3 1.0 O B:HIS136 4.7 33.8 1.0 C7 B:RCM307 4.7 33.2 1.0 CE1 B:HIS136 4.7 32.2 1.0 CD1 B:LEU129 4.7 25.9 1.0 OD1 B:ASP156 4.8 30.4 1.0 CA B:SER161 4.8 36.8 1.0 CA B:ASP156 4.8 29.8 1.0 C B:HIS136 5.0 33.0 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