Chlorine in PDB 6ds9: Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D)

The structure of Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D), PDB code: 6ds9 was solved by K.J.Koebke, L.R.Ruckthong, J.L.Meagher, J.A.Stuckey, V.L.Pecoraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.23 / 1.34
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	46.396, 46.396, 109.303, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 18.6

The structure of Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D) (pdb code 6ds9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D), PDB code: 6ds9:

Chlorine binding site 1 out of 1 in the Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Elongated Version of A De Novo Designed Three Helix Bundle Structure (GRA3D) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl105 b:23.4 occ:0.33 HH11 A:ARG24 2.7 15.9 1.0 HD2 A:ARG24 2.9 13.7 1.0 HD3 A:ARG24 3.1 7.7 1.0 HH12 A:ARG17 3.4 64.5 0.3 HB1 A:ALA20 3.4 11.2 1.0 CD A:ARG24 3.5 14.5 1.0 NH1 A:ARG24 3.5 15.1 1.0 HH11 A:ARG17 3.5 61.2 0.3 HB3 A:ALA20 3.8 8.7 1.0 NH1 A:ARG17 3.8 62.8 0.3 HH12 A:ARG24 4.0 15.7 1.0 HH12 A:ARG17 4.1 21.4 0.3 CB A:ALA20 4.1 13.5 1.0 NE A:ARG24 4.1 13.2 1.0 CZ A:ARG24 4.2 13.1 1.0 NH1 A:ARG17 4.7 21.1 0.3 HB2 A:ALA20 4.7 8.0 1.0 CG A:ARG24 4.8 14.3 1.0 HG3 A:ARG24 4.8 10.0 1.0 HH11 A:ARG17 5.0 20.6 0.3

K.J.Koebke, L.Ruckthong, J.L.Meagher, E.Mathieu, J.Harland, A.Deb, N.Lehnert, C.Policar, C.Tard, J.E.Penner-Hahn, J.A.Stuckey, V.L.Pecoraro. Clarifying the Copper Coordination Environment in A De Novo Designed Red Copper Protein. Inorg Chem V. 57 12291 2018.
ISSN: ISSN 1520-510X
PubMed: 30226758
DOI: 10.1021/ACS.INORGCHEM.8B01989