Chlorine in PDB 4g3v: Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State

The structure of Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State, PDB code: 4g3v was solved by J.D.Batchelor, P.Lee, A.Wang, M.Doucleff, D.E.Wemmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.16 / 1.70
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	65.450, 65.450, 128.590, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State (pdb code 4g3v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State, PDB code: 4g3v:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State


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 A. Aeolicus NLH2 Gaf Domain in An Inactive State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.5 occ:1.00 HE A:ARG84 2.4 39.2 1.0 HH21 A:ARG84 2.5 41.9 1.0 HE3 A:LYS80 3.1 53.4 1.0 O A:HOH357 3.1 50.0 1.0 NE A:ARG84 3.2 32.6 1.0 NH2 A:ARG84 3.3 34.9 1.0 HG2 A:LYS80 3.4 42.7 1.0 HD3 A:LYS80 3.7 48.3 1.0 CZ A:ARG84 3.7 33.2 1.0 CE A:LYS80 3.9 44.5 1.0 HH22 A:ARG84 4.0 41.9 1.0 CD A:LYS80 4.1 40.3 1.0 CG A:LYS80 4.2 35.6 1.0 HD2 A:ARG84 4.3 37.8 1.0 HB3 A:LYS80 4.3 38.5 1.0 CD A:ARG84 4.3 31.5 1.0 HE2 A:LYS80 4.4 53.4 1.0 HG3 A:ARG84 4.6 39.3 1.0 O A:HOH354 4.7 61.7 1.0 HE22 A:GLN83 4.8 47.5 1.0 CB A:LYS80 4.8 32.1 1.0 HG3 A:LYS80 5.0 42.7 1.0 HZ2 A:LYS80 5.0 58.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State


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 A. Aeolicus NLH2 Gaf Domain in An Inactive State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:79.4 occ:1.00 NE2 A:HIS113 2.8 44.0 1.0 HB2 A:GLU43 2.8 60.8 1.0 OE1 A:GLU43 3.0 71.8 1.0 HD2 A:HIS44 3.1 52.0 1.0 O A:HOH342 3.2 50.7 1.0 CD A:GLU43 3.3 65.6 1.0 HE1 A:HIS113 3.5 54.3 1.0 O A:HOH366 3.5 54.1 1.0 CE1 A:HIS113 3.6 45.3 1.0 CB A:GLU43 3.6 50.6 1.0 CD2 A:HIS44 3.6 43.3 1.0 OE2 A:GLU43 3.7 66.4 1.0 NE2 A:HIS44 3.7 45.5 1.0 HB3 A:GLU43 3.8 60.8 1.0 CD2 A:HIS113 3.9 44.0 1.0 CG A:GLU43 4.0 56.9 1.0 HD2 A:HIS113 4.1 52.8 1.0 HG3 A:GLU135 4.1 61.0 1.0 H A:GLU43 4.4 47.6 1.0 O A:HOH370 4.5 63.9 1.0 HG3 A:GLU43 4.6 68.2 1.0 HA A:LYS134 4.6 42.7 1.0 HG2 A:GLU43 4.7 68.2 1.0 ND1 A:HIS113 4.8 45.2 1.0 CA A:GLU43 4.8 43.3 1.0 H A:GLU135 4.8 48.3 1.0 CG A:HIS44 4.9 39.5 1.0 CG A:HIS113 5.0 43.9 1.0 CE1 A:HIS44 5.0 44.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State


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 A. Aeolicus NLH2 Gaf Domain in An Inactive State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:49.1 occ:1.00 H A:ILE77 2.3 40.2 1.0 H A:ALA100 2.5 64.7 1.0 HD1 A:PHE99 3.0 58.5 1.0 N A:ILE77 3.1 33.5 1.0 HB A:ILE77 3.1 40.9 1.0 O A:HOH314 3.1 51.2 1.0 HB3 A:ALA100 3.1 68.7 1.0 HA3 A:GLY76 3.2 47.6 1.0 N A:ALA100 3.3 53.9 1.0 H A:THR78 3.4 35.9 1.0 HA A:PHE99 3.4 58.2 1.0 HD12 A:ILE77 3.5 47.8 1.0 HG13 A:ILE77 3.6 45.0 1.0 H A:ASN101 3.7 74.5 1.0 CD1 A:PHE99 3.7 48.7 1.0 CB A:ILE77 3.8 34.1 1.0 CA A:GLY76 3.8 39.7 1.0 HE1 A:PHE99 3.8 59.9 1.0 CB A:ALA100 3.9 57.2 1.0 HA2 A:GLY76 3.9 47.6 1.0 C A:GLY76 3.9 37.0 1.0 CA A:ILE77 3.9 34.2 1.0 HB2 A:ALA100 4.0 68.7 1.0 HE2 A:PHE71 4.0 66.9 1.0 CG1 A:ILE77 4.0 37.5 1.0 CA A:ALA100 4.1 57.0 1.0 N A:THR78 4.1 29.9 1.0 CE1 A:PHE99 4.1 49.9 1.0 CD1 A:ILE77 4.2 39.8 1.0 N A:ASN101 4.2 62.1 1.0 CA A:PHE99 4.2 48.5 1.0 C A:PHE99 4.3 51.5 1.0 HD11 A:LEU115 4.3 46.6 1.0 O A:ALA98 4.4 49.2 1.0 HD13 A:LEU115 4.5 46.6 1.0 H A:LYS102 4.5 89.9 1.0 C A:ALA100 4.6 61.7 1.0 C A:ILE77 4.6 30.5 1.0 HB1 A:ALA100 4.7 68.7 1.0 HD11 A:ILE77 4.7 47.8 1.0 HB A:THR78 4.7 37.3 1.0 HA A:ILE77 4.7 41.0 1.0 O A:HOH326 4.8 44.5 1.0 CG A:PHE99 4.8 48.6 1.0 CD1 A:LEU115 4.8 38.8 1.0 HD13 A:ILE77 4.8 47.8 1.0 CE2 A:PHE71 4.8 55.7 1.0 HD12 A:LEU115 4.9 46.6 1.0 HG12 A:ILE77 5.0 45.0 1.0 HA A:ALA100 5.0 68.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A. Aeolicus NLH2 Gaf Domain in An Inactive State within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:42.4 occ:1.00 HH B:TYR23 2.7 38.9 1.0 HE2 B:LYS17 3.0 44.3 1.0 O B:HOH317 3.0 37.2 1.0 OH B:TYR23 3.1 32.4 1.0 HE2 B:TYR23 3.2 36.7 1.0 HG2 B:LYS17 3.3 33.6 1.0 CE2 B:TYR23 3.8 30.6 1.0 CZ B:TYR23 3.9 31.0 1.0 CE B:LYS17 3.9 36.9 1.0 CG B:LYS17 4.1 28.0 1.0 HA B:ILE18 4.2 32.3 1.0 HE3 B:LYS17 4.4 44.3 1.0 HD3 B:LYS17 4.4 37.9 1.0 CD B:LYS17 4.4 31.6 1.0 HG3 B:LYS17 4.6 33.6 1.0 O B:LYS17 4.6 27.8 1.0 HZ3 B:LYS17 4.8 43.9 1.0 O B:HOH318 4.8 42.6 1.0 HG12 B:ILE18 4.8 31.9 1.0 NZ B:LYS17 4.8 36.6 1.0 HZ1 B:LYS17 4.9 43.9 1.0 C B:LYS17 4.9 26.1 1.0 HG13 B:ILE18 5.0 31.9 1.0

J.D.Batchelor, P.S.Lee, A.C.Wang, M.Doucleff, D.E.Wemmer. Structural Mechanism of Gaf-Regulated Delta(54) Activators From Aquifex Aeolicus J.Mol.Biol. V. 425 156 2013.
ISSN: ISSN 0022-2836
PubMed: 23123379
DOI: 10.1016/J.JMB.2012.10.017