Chlorine in PDB 6p0n: 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: 6p0n 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)	55.31 / 1.63
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.122, 104.754, 55.674, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 18.6

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:

Fluorine	(F)	1 atom
Calcium	(Ca)	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 6p0n). 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 Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds., PDB code: 6p0n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:Cl502 b:62.1 occ:1.00 HA B:ASP49 3.3 18.1 1.0 H B:SER50 3.7 17.6 1.0 OG B:SER50 3.8 23.4 1.0 HG B:SER50 3.8 28.2 1.0 HB2 B:SER50 3.9 23.1 1.0 N B:SER50 4.0 14.6 1.0 HD13 B:LEU67 4.0 14.3 1.0 HD11 B:LEU67 4.0 14.3 1.0 CA B:ASP49 4.1 15.1 1.0 O03 B:NLS504 4.1 27.0 1.0 C B:ASP49 4.1 14.4 1.0 HD12 B:LEU67 4.2 14.3 1.0 H211 B:NLS504 4.2 23.5 1.0 CD1 B:LEU67 4.3 11.9 1.0 CB B:SER50 4.3 19.2 1.0 N B:ASP49 4.5 15.8 1.0 O B:ALA48 4.6 16.9 1.0 OD1 B:ASP49 4.7 16.1 1.0 CA B:SER50 4.7 15.2 1.0 C B:ALA48 4.7 16.0 1.0 C21 B:NLS504 4.8 19.6 1.0 HB1 B:ALA48 4.8 20.9 1.0 HB3 B:ALA48 4.8 20.9 1.0 O B:ASP49 4.9 13.9 1.0 H B:ASP49 5.0 19.0 1.0

Chlorine binding site 2 out of 2 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:Cl503 b:47.8 occ:1.00 HZ3 B:LYS128 2.2 12.2 1.0 HD3 B:LYS128 2.9 10.7 1.0 NZ B:LYS128 3.0 10.2 1.0 H1' B:GDP505 3.1 13.4 1.0 HZ2 B:LYS128 3.2 12.2 1.0 O B:HOH758 3.2 35.2 1.0 HD11 B:LEU131 3.4 12.5 1.0 N3 B:GDP505 3.5 8.4 1.0 O4' B:GDP505 3.5 10.6 1.0 HZ1 B:LYS128 3.6 12.2 1.0 CD B:LYS128 3.6 8.9 1.0 CE B:LYS128 3.7 9.6 1.0 C1' B:GDP505 3.7 11.2 1.0 HE2 B:LYS128 3.7 11.6 1.0 O B:HOH757 3.8 38.2 1.0 HD2 B:LYS128 3.9 10.7 1.0 C4 B:GDP505 4.0 8.6 1.0 HD12 B:LEU131 4.0 12.5 1.0 CD1 B:LEU131 4.0 10.4 1.0 HN21 B:GDP505 4.1 12.8 1.0 HD13 B:LEU131 4.1 12.5 1.0 N9 B:GDP505 4.1 9.5 1.0 C2 B:GDP505 4.3 8.6 1.0 H4' B:GDP505 4.5 13.4 1.0 N2 B:GDP505 4.5 10.6 1.0 C4' B:GDP505 4.6 11.2 1.0 HE3 B:LYS128 4.6 11.6 1.0 O B:HOH749 4.7 44.1 1.0 O B:HOH792 4.8 50.5 1.0 CG B:LYS128 5.0 8.2 1.0 HG2 B:LYS128 5.0 9.9 1.0 O B:HOH692 5.0 11.8 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