Chlorine in PDB 8pxg: Structure of Streptactin, Solved at Wavelength 2.75 A

The structure of Structure of Streptactin, Solved at Wavelength 2.75 A, PDB code: 8pxg was solved by K.El Omari, R.Duman, V.Mykhaylyk, C.Orr, L.Vecchia, E.Y.Jones, A.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.47 / 1.80
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.42, 57.42, 172.05, 90, 90, 90
R / Rfree (%)	17.4 / 19.4

The binding sites of Chlorine atom in the Structure of Streptactin, Solved at Wavelength 2.75 A (pdb code 8pxg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Structure of Streptactin, Solved at Wavelength 2.75 A, PDB code: 8pxg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:41.4 occ:1.00 ND2 A:ASN106 3.3 42.5 1.0 N A:THR103 3.4 32.3 1.0 CA A:THR102 3.6 29.0 1.0 CB A:THR102 3.7 29.0 1.0 OG1 A:THR103 3.8 35.6 1.0 CB A:ASN106 3.9 37.4 1.0 CG2 A:THR103 4.0 37.0 1.0 C A:THR102 4.0 31.3 1.0 CG A:ASN106 4.1 41.4 1.0 CG2 A:THR102 4.3 28.7 1.0 CB A:THR103 4.3 36.2 1.0 CA A:THR103 4.4 34.2 1.0 O A:GLY101 4.6 29.6 1.0 N A:THR102 4.9 27.9 1.0 OG1 A:THR102 4.9 28.1 1.0

Chlorine binding site 2 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:40.3 occ:1.00 OH A:TYR31 2.7 19.0 1.0 O3 A:GOL208 2.8 28.9 1.0 O A:HOH362 3.0 48.9 1.0 OG A:SER15 3.0 25.2 1.0 O A:HOH358 3.2 29.0 1.0 CB A:SER15 3.5 23.5 1.0 ND2 A:ASN11 3.5 25.8 1.0 CZ A:TYR31 3.6 17.5 1.0 C3 A:GOL208 3.6 29.0 1.0 CE1 A:TYR31 3.6 17.8 1.0 O2 A:GOL208 3.8 30.4 1.0 O A:HOH352 4.1 43.1 1.0 C2 A:GOL208 4.3 28.5 1.0 OD2 A:ASP116 4.4 22.0 1.0 CG A:ASN11 4.6 23.1 1.0 CZ2 A:TRP80 4.6 16.8 1.0 CE2 A:TYR31 4.9 17.1 1.0 CD1 A:TYR31 4.9 16.9 1.0 CA A:SER15 4.9 21.8 1.0

Chlorine binding site 3 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:32.2 occ:1.00 OD1 A:ASP116 3.1 28.2 1.0 N A:GLN12 3.2 26.3 1.0 N A:THR117 3.3 18.8 1.0 CA A:ASP116 3.5 18.8 1.0 CB A:GLN12 3.6 32.6 1.0 CB A:ASN11 3.7 21.7 1.0 CG A:GLN12 3.7 33.5 1.0 O A:THR117 3.8 18.0 1.0 C A:ASP116 3.9 18.2 1.0 CA A:GLN12 3.9 30.7 1.0 CG A:ASP116 3.9 22.0 1.0 CB A:ASP116 4.0 19.2 1.0 CG A:ASN11 4.2 23.1 1.0 C A:ASN11 4.2 24.0 1.0 ND2 A:ASN11 4.2 25.8 1.0 CA A:ASN11 4.2 21.1 1.0 CA A:THR117 4.3 19.1 1.0 O A:HIS115 4.4 19.4 1.0 C A:THR117 4.4 18.1 1.0 CG A:LEU13 4.5 42.3 1.0 C A:GLN12 4.6 33.2 1.0 CD1 A:LEU13 4.6 43.6 1.0 N A:LEU13 4.6 33.9 1.0 N A:ASP116 4.7 17.7 1.0 CL A:CL204 4.8 44.2 1.0 CB A:THR117 4.8 22.4 1.0 CD A:GLN12 4.9 35.0 1.0 OD1 A:ASN11 5.0 22.8 1.0 O A:HOH329 5.0 32.3 1.0 C A:HIS115 5.0 18.8 1.0

Chlorine binding site 4 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:44.2 occ:1.00 OG1 A:THR117 2.8 24.0 1.0 ND1 A:HIS115 2.9 23.9 1.0 N A:THR117 3.4 18.8 1.0 C A:ASP116 3.5 18.2 1.0 N A:ASP116 3.8 17.7 1.0 CG A:HIS115 3.8 22.6 1.0 CA A:ASP116 3.8 18.8 1.0 C A:HIS115 3.9 18.8 1.0 CB A:HIS115 3.9 20.6 1.0 CE1 A:HIS115 3.9 25.6 1.0 CB A:THR117 3.9 22.4 1.0 O A:ASP116 4.0 17.7 1.0 O A:HIS115 4.1 19.4 1.0 CA A:THR117 4.2 19.1 1.0 CA A:HIS115 4.5 18.0 1.0 CL A:CL203 4.8 32.2 1.0 O A:THR94 4.9 17.2 1.0 CD2 A:HIS115 5.0 24.3 1.0

Chlorine binding site 5 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:33.4 occ:1.00 N A:ASP24 2.9 30.6 1.0 O A:HOH346 3.1 33.4 1.0 C A:ASP24 3.3 26.5 1.0 CA A:ASP24 3.4 30.8 1.0 N A:ALA26 3.4 18.9 1.0 C A:GLY22 3.4 26.7 1.0 CB A:ALA26 3.5 19.9 1.0 N A:ALA23 3.5 29.3 1.0 N A:GLY25 3.5 22.6 1.0 CA A:GLY22 3.6 24.2 1.0 CB A:ASP24 3.7 34.6 1.0 O A:ASP24 3.8 27.7 1.0 O A:GLY22 3.9 26.9 1.0 C A:ALA23 4.0 33.4 1.0 CA A:ALA26 4.1 18.8 1.0 CA A:ALA23 4.3 32.1 1.0 C A:GLY25 4.5 19.2 1.0 CA A:GLY25 4.6 20.7 1.0 N A:GLY22 4.6 22.4 1.0 CG A:ASP24 4.6 39.8 1.0 O A:HOH357 4.6 36.7 1.0 OD2 A:ASP24 4.8 44.3 1.0 O A:ALA26 5.0 19.3 1.0 NH1 A:ARG47 5.0 20.4 1.0

Chlorine binding site 6 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:44.6 occ:1.00 N A:ASN70 3.2 19.7 1.0 CB A:ASN69 3.5 16.9 1.0 CB A:ASN70 3.6 24.9 1.0 O A:HOH350 3.7 40.7 1.0 CG A:ASN70 3.8 27.7 1.0 ND2 A:ASN70 3.8 31.6 1.0 CG A:ASN69 3.9 17.0 1.0 CA A:ASN70 3.9 21.5 1.0 O A:ALA38 4.0 32.5 1.0 CD1 A:TYR71 4.0 24.7 1.0 CE1 A:TYR71 4.2 26.7 1.0 C A:ASN69 4.2 18.7 1.0 ND2 A:ASN69 4.2 17.1 1.0 CA A:ASN69 4.2 17.3 1.0 O A:ARG41 4.4 17.7 1.0 OD1 A:ASN69 4.4 17.5 1.0 OD1 A:ASN70 4.6 29.9 1.0 N A:TYR71 4.8 19.4 1.0 C A:ASN70 4.8 20.6 1.0 C A:ALA38 4.9 36.3 1.0

Chlorine binding site 7 out of 7 in the Structure of Streptactin, Solved at Wavelength 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Streptactin, Solved at Wavelength 2.75 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:39.3 occ:1.00 OH A:TYR42 2.8 17.0 1.0 OG1 A:THR33 3.0 24.6 1.0 NH2 A:ARG72 3.5 29.5 0.5 CE1 A:TYR42 3.6 15.4 1.0 CZ A:TYR42 3.7 16.1 1.0 CG2 A:THR33 3.9 23.3 1.0 O A:HOH326 3.9 45.3 1.0 CB A:THR33 3.9 24.3 1.0 CA A:SER40 4.0 24.8 1.0 O A:GLU39 4.1 26.8 1.0 CD A:ARG72 4.3 24.2 0.5 OG A:SER40 4.4 31.0 1.0 CB A:SER40 4.4 26.7 1.0 CZ A:ARG72 4.6 27.7 0.5 O A:SER40 4.7 20.8 1.0 C A:SER40 4.7 21.8 1.0 C A:GLU39 4.8 27.6 1.0 N A:SER40 4.9 24.9 1.0 CD1 A:TYR42 4.9 15.1 1.0 NE A:ARG72 4.9 25.0 0.5

K.El Omari, R.Duman, V.Mykhaylyk, C.M.Orr, M.Latimer-Smith, G.Winter, V.Grama, F.Qu, K.Bountra, H.S.Kwong, M.Romano, R.I.Reis, L.Vogeley, L.Vecchia, C.D.Owen, S.Wittmann, M.Renner, M.Senda, N.Matsugaki, Y.Kawano, T.A.Bowden, I.Moraes, J.M.Grimes, E.J.Mancini, M.A.Walsh, C.R.Guzzo, R.J.Owens, E.Y.Jones, D.G.Brown, D.I.Stuart, K.Beis, A.Wagner. Experimental Phasing Opportunities For Macromolecular Crystallography at Very Long Wavelengths. Commun Chem V. 6 219 2023.
ISSN: ESSN 2399-3669
PubMed: 37828292
DOI: 10.1038/S42004-023-01014-0