Chlorine in PDB 6p0i: Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.

The structure of Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds., PDB code: 6p0i was solved by K.Bum-Erdene, G.Gonzalez-Gutierrez, D.Liu, M.K.Ghozayel, D.Xu, S.O.Meroueh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.00 / 1.18
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.850, 104.330, 55.240, 90.00, 90.00, 90.00
R / Rfree (%)	12.5 / 14.7

The structure of Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. (pdb code 6p0i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds., PDB code: 6p0i:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.


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 Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl407 b:47.9 occ:1.00 O B:HOH601 3.9 37.5 1.0 O B:HOH627 4.8 22.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.


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 Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:56.2 occ:1.00 H B:ALA48 2.2 20.0 1.0 HA B:LYS47 3.0 21.3 1.0 N B:ALA48 3.1 16.7 1.0 HB3 B:ALA48 3.2 20.5 1.0 O B:THR46 3.6 21.1 1.0 O B:ALA48 3.8 20.2 1.0 CA B:LYS47 3.8 17.7 1.0 CB B:ALA48 3.8 17.1 1.0 HB2 B:ALA48 3.9 20.5 1.0 HG3 B:LYS47 3.9 29.3 1.0 CA B:ALA48 3.9 16.9 1.0 C B:LYS47 3.9 16.1 1.0 O B:HOH660 4.0 48.1 1.0 HG3 B:GLN72 4.2 34.4 1.0 C B:ALA48 4.3 17.9 1.0 C B:THR46 4.5 18.8 1.0 HG2 B:LYS47 4.6 29.3 1.0 CG B:LYS47 4.6 24.4 1.0 HZ2 B:LYS47 4.6 40.5 1.0 N B:LYS47 4.7 18.3 1.0 HB2 B:GLN72 4.7 34.5 1.0 HB1 B:ALA48 4.7 20.5 1.0 CB B:LYS47 4.8 20.7 1.0 O11 B:NL7405 4.8 18.8 1.0 HA B:ALA48 4.8 20.3 1.0 HB3 B:ALA70 4.8 19.9 1.0 CG B:GLN72 5.0 28.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:61.2 occ:1.00 HA B:ASP49 3.0 21.2 1.0 H B:SER50 3.2 20.7 1.0 N B:SER50 3.6 17.2 1.0 HB2 B:SER50 3.6 29.1 1.0 OG B:SER50 3.7 32.2 1.0 CA B:ASP49 3.8 17.6 1.0 HG B:SER50 3.9 38.6 1.0 C B:ASP49 3.9 16.1 1.0 OD1 B:ASP49 4.1 20.8 1.0 CB B:SER50 4.1 24.3 1.0 O17 B:NL7405 4.2 39.7 1.0 HD13 B:LEU67 4.3 19.6 1.0 O B:ALA48 4.4 20.2 1.0 HD11 B:LEU67 4.4 19.6 1.0 CA B:SER50 4.4 17.9 1.0 N B:ASP49 4.5 18.2 1.0 HD12 B:LEU67 4.5 19.6 1.0 H141 B:NL7405 4.5 32.1 1.0 CD1 B:LEU67 4.6 16.3 1.0 C B:ALA48 4.7 17.9 1.0 O B:ASP49 4.8 15.0 1.0 CG B:ASP49 4.9 21.1 1.0 HA B:SER50 4.9 21.5 1.0 CB B:ASP49 4.9 19.9 1.0 H B:ASP49 5.0 21.8 1.0 HB3 B:SER50 5.0 29.1 1.0

K.Bum-Erdene, D.Liu, G.Gonzalez-Gutierrez, M.K.Ghozayel, D.Xu, S.O.Meroueh. Small-Molecule Covalent Bond Formation at Tyrosine Creates A New Binding Site and Inhibits Activation of Ral Gtpases Proc.Natl.Acad.Sci.Usa 2020.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.1913654117