Chlorine in PDB 6p0k: 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: 6p0k 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)	39.19 / 1.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.281, 104.924, 55.409, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 16.4

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

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 6p0k). 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: 6p0k:
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:41.0 occ:1.00 HA B:ASP49 3.5 23.9 1.0 HB3 B:SER50 3.6 30.6 1.0 HD11 B:LEU67 3.8 23.3 1.0 H B:SER50 3.8 23.1 1.0 HD13 B:LEU67 3.8 23.3 1.0 O01 B:NLV503 3.9 39.5 1.0 N B:SER50 4.1 19.2 1.0 H061 B:NLV503 4.1 33.1 1.0 CD1 B:LEU67 4.1 19.4 1.0 HG B:SER50 4.2 36.9 1.0 HD12 B:LEU67 4.2 23.3 1.0 CA B:ASP49 4.2 20.0 1.0 C B:ASP49 4.3 18.6 1.0 CB B:SER50 4.3 25.5 1.0 OG B:SER50 4.4 30.8 1.0 O B:HOH752 4.5 46.4 1.0 N B:ASP49 4.6 20.8 1.0 C06 B:NLV503 4.7 27.6 1.0 O B:ALA48 4.7 23.4 1.0 CA B:SER50 4.8 20.2 1.0 C B:ALA48 4.9 21.5 1.0 OD1 B:ASP49 4.9 22.6 1.0 HB3 B:ALA48 4.9 27.9 1.0 O B:ASP49 5.0 18.1 1.0 S1 B:NLV503 5.0 39.3 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:24.0 occ:1.00 CL1 B:NLV503 0.0 24.0 1.0 C17 B:NLV503 1.7 22.8 1.0 N19 B:NLV503 2.6 22.1 1.0 C16 B:NLV503 2.7 24.2 1.0 H161 B:NLV503 2.7 29.0 1.0 HB3 B:TYR82 2.8 22.6 1.0 HG21 B:THR69 2.8 21.1 1.0 HD21 B:LEU67 3.1 21.4 1.0 HB2 B:TYR82 3.1 22.6 1.0 HG22 B:THR69 3.1 21.1 1.0 HD23 B:LEU67 3.3 21.4 1.0 CB B:TYR82 3.3 18.8 1.0 HE2 B:PHE83 3.3 15.6 1.0 HD1 B:TYR82 3.4 29.6 1.0 CG2 B:THR69 3.4 17.6 1.0 CD2 B:LEU67 3.6 17.9 1.0 CG B:TYR82 3.7 22.6 1.0 CD1 B:TYR82 3.7 24.7 1.0 HD2 B:PHE83 3.8 16.2 1.0 C13 B:NLV503 3.8 22.3 1.0 C15 B:NLV503 3.9 25.6 1.0 CE2 B:PHE83 3.9 13.0 1.0 HD13 B:ILE18 4.0 18.6 1.0 H071 B:NLV503 4.0 28.6 1.0 HG21 B:ILE18 4.0 16.0 1.0 HG23 B:THR69 4.1 21.1 1.0 HB B:THR69 4.1 20.5 1.0 CD2 B:PHE83 4.2 13.5 1.0 HG23 B:ILE18 4.2 16.0 1.0 HD22 B:LEU67 4.2 21.4 1.0 HG2 B:ARG79 4.3 19.4 1.0 C14 B:NLV503 4.4 24.5 1.0 CB B:THR69 4.4 17.1 1.0 HG B:LEU67 4.4 20.8 1.0 HA B:ARG79 4.4 16.5 1.0 C07 B:NLV503 4.5 23.9 1.0 CG2 B:ILE18 4.6 13.4 1.0 H151 B:NLV503 4.6 30.8 1.0 CA B:TYR82 4.7 16.6 1.0 CG B:LEU67 4.7 17.3 1.0 CD2 B:TYR82 4.7 27.4 1.0 CE1 B:TYR82 4.7 28.3 1.0 O11 B:NLV503 4.8 22.6 1.0 O B:ARG79 4.8 14.2 1.0 C B:TYR82 4.9 16.9 1.0 N12 B:NLV503 4.9 21.3 1.0 H061 B:NLV503 4.9 33.1 1.0 CD1 B:ILE18 5.0 15.5 1.0 H B:PHE83 5.0 18.3 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