Chlorine in PDB 8fmk: Crystal Structure of Human Kras with Extended Switch I Loop

All present enzymatic activity of Crystal Structure of Human Kras with Extended Switch I Loop:
3.6.5.2;

The structure of Crystal Structure of Human Kras with Extended Switch I Loop, PDB code: 8fmk was solved by R.Brenner, A.Landgraf, G.Gonzalez-Gutierrez, K.Bum-Erdene, S.O.Meroueh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.12 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.643, 47.653, 90.101, 90, 90, 90
R / Rfree (%)	19.8 / 23.7

The structure of Crystal Structure of Human Kras with Extended Switch I Loop also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Kras with Extended Switch I Loop (pdb code 8fmk). 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 Human Kras with Extended Switch I Loop, PDB code: 8fmk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Kras with Extended Switch I Loop


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 Human Kras with Extended Switch I Loop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:11.0 occ:1.00 O A:HOH430 3.3 26.0 1.0 HB3 A:ASP153 3.3 23.4 1.0 HD2 A:TYR157 3.4 21.0 1.0 HE2 A:TYR157 3.7 23.3 1.0 O A:HOH345 3.7 38.1 1.0 HB2 A:ASP153 4.0 23.4 1.0 CB A:ASP153 4.1 19.4 1.0 CD2 A:TYR157 4.1 17.5 1.0 CE2 A:TYR157 4.3 19.4 1.0 OD2 A:ASP153 4.3 32.0 1.0 CG A:ASP153 4.5 29.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Kras with Extended Switch I Loop


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 Human Kras with Extended Switch I Loop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:15.1 occ:1.00 HG22 A:VAL109 3.0 20.6 1.0 HA A:VAL109 3.2 11.8 1.0 HE3 A:LYS104 3.2 18.0 1.0 HE1 A:HIS166 3.4 37.5 1.0 O A:HOH363 3.4 26.2 1.0 HE2 A:LYS104 3.5 18.0 1.0 HG13 A:VAL109 3.6 17.7 1.0 HG A:SER106 3.6 19.6 1.0 CE1 A:HIS166 3.7 31.2 1.0 HD3 A:PRO110 3.8 14.0 1.0 CE A:LYS104 3.8 15.0 1.0 O A:HOH346 3.8 26.6 1.0 HD2 A:PRO110 3.9 14.0 1.0 CG2 A:VAL109 3.9 17.1 1.0 HE2 A:HIS166 4.0 33.1 1.0 HB3 A:SER106 4.0 19.9 1.0 CA A:VAL109 4.0 9.8 1.0 NE2 A:HIS166 4.0 27.6 1.0 HB3 A:LYS104 4.1 17.9 1.0 O A:HOH414 4.3 29.3 1.0 CD A:PRO110 4.3 11.7 1.0 CB A:VAL109 4.3 14.5 1.0 HB2 A:SER106 4.3 19.9 1.0 OG A:SER106 4.4 16.3 1.0 HG21 A:VAL109 4.4 20.6 1.0 CG1 A:VAL109 4.4 14.7 1.0 CB A:SER106 4.4 16.5 1.0 HD3 A:LYS104 4.4 20.0 1.0 HG23 A:VAL109 4.4 20.6 1.0 ND1 A:HIS166 4.6 34.4 1.0 N A:VAL109 4.6 12.7 1.0 HZ1 A:LYS104 4.7 17.2 1.0 CD A:LYS104 4.7 16.6 1.0 O A:HOH442 4.8 33.1 1.0 HG11 A:VAL109 4.8 17.7 1.0 O A:ASP108 4.8 15.7 1.0 NZ A:LYS104 4.9 14.3 1.0 C A:ASP108 4.9 11.4 1.0 H A:VAL109 5.0 15.3 1.0 CB A:LYS104 5.0 14.8 1.0

R.J.Brenner, A.D.Landgraf, K.Bum-Erdene, G.Gonzalez-Gutierrez, S.O.Meroueh. Crystal Packing Reveals A Potential Autoinhibited Kras Dimer Interface and A Strategy For Small-Molecule Inhibition of Ras Signaling. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 37938120
DOI: 10.1021/ACS.BIOCHEM.3C00378