Chlorine in PDB 4kge: Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5

The structure of Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5, PDB code: 4kge was solved by V.N.Malashkevich, K.Piatkevich, S.C.Almo, V.Verkhusha, New Yorkstructural Genomics Research Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.11 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	106.050, 106.050, 219.526, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 23.2

The binding sites of Chlorine atom in the Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5 (pdb code 4kge). 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 Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5, PDB code: 4kge:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5


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 Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:41.6 occ:1.00 N A:TYR159 3.4 27.0 1.0 N B:TYR159 3.4 23.8 1.0 CA A:ASN158 3.5 31.0 0.5 CA B:ASN158 3.6 28.9 1.0 ND2 A:ASN158 3.6 31.6 0.5 CA A:ASN158 3.7 30.8 0.5 CB B:ASN158 3.9 33.5 1.0 C A:ASN158 3.9 29.4 1.0 C B:ASN158 4.0 26.2 1.0 CB A:ASN158 4.1 31.5 0.5 CD2 A:TYR159 4.2 28.0 1.0 CD2 B:TYR159 4.2 25.2 1.0 CB B:TYR159 4.3 22.9 1.0 CB A:TYR159 4.3 26.2 1.0 O B:THR144 4.4 41.2 1.0 CA A:TYR159 4.5 25.7 1.0 CA B:TYR159 4.5 22.8 1.0 N A:ASN158 4.5 31.8 1.0 CG A:ASN158 4.6 31.8 0.5 O A:ARG157 4.6 33.3 1.0 O B:TYR159 4.7 23.3 1.0 CB A:ASN158 4.7 31.3 0.5 CG A:TYR159 4.8 27.0 1.0 N B:ASN158 4.8 27.0 1.0 CG B:TYR159 4.8 24.1 1.0 O A:THR144 4.9 42.2 1.0 C A:ARG157 4.9 32.5 1.0 O A:TYR159 4.9 26.7 1.0 O B:ARG157 4.9 25.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5


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 Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:35.8 occ:1.00 NE B:ARG122 3.0 38.7 1.0 NH1 B:ARG122 3.4 42.2 1.0 CZ B:ARG122 3.6 42.0 1.0 CB B:ARG122 3.7 30.4 1.0 CG B:ARG122 4.0 32.5 1.0 CD B:ARG122 4.0 35.0 1.0 O B:ILE121 4.7 29.3 1.0 CA B:ARG122 4.7 29.4 1.0 NH2 B:ARG122 5.0 41.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5


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 Near-Infrared Fluorescent Protein with An Extended Stokes Shift, pH 4.5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:37.2 occ:1.00 OG B:SER128 3.1 31.1 0.5 O B:HOH696 3.1 33.9 1.0 ND2 B:ASN20 3.4 27.9 1.0 CE B:MET133 3.7 27.4 1.0 CB B:SER128 3.8 31.9 0.5 CA B:SER128 3.9 31.6 0.5 CA B:SER128 3.9 31.7 0.5 CB B:SER128 4.0 32.3 0.5 CG B:MET133 4.1 26.9 1.0 CB B:ASN20 4.3 28.5 1.0 CG B:ASN20 4.4 28.6 1.0 CB B:MET133 4.5 26.5 1.0 SD B:MET133 4.6 28.0 1.0 O B:PHE126 4.7 27.3 1.0 N B:SER128 4.7 31.0 1.0 O B:SER128 4.8 32.3 1.0 C B:SER128 4.9 32.6 1.0 O B:HOH612 5.0 35.0 1.0

K.D.Piatkevich, V.N.Malashkevich, K.S.Morozova, N.A.Nemkovich, S.C.Almo, V.V.Verkhusha. Extended Stokes Shift in Fluorescent Proteins: Chromophore-Protein Interactions in A Near-Infrared TAGRFP675 Variant. Sci Rep V. 3 1847 2013.
ISSN: ESSN 2045-2322
PubMed: 23677204
DOI: 10.1038/SREP01847