Iodine in PDB 8pxh: Structure of Taua From E. Coli, Solved at Wavelength 2.375 A

The structure of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A, PDB code: 8pxh was solved by K.El Omari, R.Duman, V.Mykhaylyk, C.Orr, F.Qu, K.Beis, A.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.51 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.01, 71.32, 165.03, 90, 90, 90
R / Rfree (%)	20.2 / 23.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Iodine atom in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A (pdb code 8pxh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 11 binding sites of Iodine where determined in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A, PDB code: 8pxh:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:23.5 occ:0.91 O A:HOH505 3.6 29.6 1.0 N A:TYR272 3.8 25.7 1.0 O A:HOH580 3.9 24.1 1.0 O A:TYR272 4.1 20.1 1.0 CA A:THR271 4.2 25.9 1.0 CB A:THR271 4.2 25.7 1.0 CE2 A:TYR235 4.3 22.4 1.0 CD2 A:TYR272 4.3 24.3 1.0 CG1 A:ILE236 4.4 23.4 1.0 C A:THR271 4.5 25.6 1.0 CA A:TYR272 4.7 25.3 1.0 CG2 A:ILE236 4.7 23.9 1.0 CG2 A:THR271 4.7 28.0 1.0 CA A:ILE236 4.8 22.2 1.0 CB A:TYR272 4.8 27.3 1.0 CD2 A:TYR235 4.8 19.1 1.0 C A:TYR272 4.8 24.8 1.0 CB A:ILE236 4.9 22.4 1.0 O A:ASN270 5.0 24.3 1.0

Iodine binding site 2 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:75.5 occ:1.00 CG2 A:ILE130 3.6 35.1 1.0 CD2 A:PHE129 4.0 40.2 1.0 CD A:LYS302 4.1 36.0 1.0 CE1 A:HIS134 4.2 28.6 1.0 CB A:PHE129 4.3 32.2 1.0 CG A:PHE129 4.3 33.9 1.0 O A:HOH647 4.7 36.3 1.0 CE2 A:PHE129 4.7 40.3 1.0 ND1 A:HIS134 4.8 25.0 1.0 NZ A:LYS302 4.8 39.0 1.0 N A:ILE130 4.8 23.5 1.0 CE A:LYS302 4.9 39.0 1.0 CG A:LYS302 4.9 32.9 1.0 CB A:LYS302 5.0 33.9 1.0

Iodine binding site 3 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:33.9 occ:1.00 O A:HOH510 1.6 48.2 1.0 O A:HOH583 2.5 37.8 1.0 OG A:SER250 3.9 30.4 1.0 C A:SER250 3.9 20.7 1.0 O A:SER250 3.9 20.1 1.0 CG A:LYS251 4.0 24.6 1.0 N A:LYS251 4.0 22.6 1.0 CD A:ARG254 4.0 33.0 1.0 CA A:LYS251 4.0 22.3 1.0 CB A:SER250 4.1 22.7 1.0 NH1 A:ARG254 4.5 43.3 1.0 CB A:ARG254 4.5 27.0 1.0 CB A:LYS251 4.6 23.0 1.0 CA A:SER250 4.6 21.3 1.0 CG A:ARG254 4.9 29.7 1.0 NE A:ARG254 5.0 36.3 1.0

Iodine binding site 4 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:49.1 occ:1.00 O A:HOH640 3.1 41.7 1.0 O B:HOH575 3.2 32.3 1.0 NH1 B:ARG167 3.8 25.8 1.0 N A:PRO234 3.8 22.5 1.0 CB A:GLN233 3.9 24.4 1.0 C A:GLN233 3.9 21.8 1.0 CA A:PRO234 4.0 21.9 1.0 CD A:PRO234 4.1 22.7 1.0 CB B:ALA163 4.1 27.6 1.0 O A:GLN233 4.2 21.4 1.0 CB B:ALA160 4.3 25.5 1.0 NH2 B:ARG167 4.3 32.3 1.0 CA B:ALA160 4.3 24.2 1.0 CB A:PRO234 4.4 23.6 1.0 CG A:PRO234 4.4 26.0 1.0 CZ B:ARG167 4.5 26.5 1.0 CA A:GLN233 4.6 21.6 1.0 O B:ALA160 4.6 22.8 1.0 CB A:ALA237 4.8 23.9 1.0

Iodine binding site 5 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:100.1 occ:1.00 NE2 A:GLN157 2.2 42.9 1.0 ND2 A:ASN155 2.2 35.7 1.0 OD1 A:ASN155 2.2 61.1 1.0 CG A:ASN155 2.7 36.1 1.0 O A:HOH547 3.1 35.9 1.0 CD A:GLN157 3.4 33.8 1.0 O A:HOH632 3.6 44.3 1.0 N A:PHE129 3.7 28.9 1.0 CG A:GLN157 3.8 28.9 1.0 C A:LEU156 4.0 28.7 1.0 CA A:PRO128 4.1 22.4 1.0 CB A:ASN155 4.1 31.5 1.0 N A:GLN157 4.2 25.6 1.0 N A:LEU156 4.2 28.7 1.0 C A:ASN155 4.2 29.7 1.0 O A:LEU156 4.3 26.3 1.0 C A:PRO128 4.4 24.2 1.0 CA A:LEU156 4.4 27.2 1.0 OE1 A:GLN157 4.4 35.8 1.0 O A:ASN155 4.5 30.3 1.0 CA A:ASN155 4.6 28.9 1.0 CB A:PHE129 4.7 32.2 1.0 CA A:GLN157 4.7 27.8 1.0 CB A:PRO128 4.7 22.9 1.0 CA A:PHE129 4.8 27.5 1.0 CB A:GLN157 4.9 29.3 1.0 O A:VAL127 4.9 23.8 1.0

Iodine binding site 6 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:48.6 occ:1.00 ND2 A:ASN43 4.0 40.9 1.0 CD B:ARG254 4.3 50.1 1.0 NH1 B:ARG254 4.5 52.3 1.0 CE A:LYS47 4.5 27.9 1.0 CG B:ARG254 4.6 42.5 1.0

Iodine binding site 7 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ B:I403 b:49.0 occ:0.42 CG2 B:ILE170 4.1 29.0 1.0 O B:ASP169 4.2 31.1 1.0 CD1 B:LEU156 4.2 23.3 1.0 CD B:ARG124 4.2 43.1 1.0 CB B:ASP169 4.5 28.2 1.0 CB B:ALA164 4.5 26.4 1.0 NH2 B:ARG167 4.7 32.3 1.0 C B:ASP169 4.8 25.4 1.0 NE B:ARG124 4.9 50.0 1.0 O B:HOH575 4.9 32.3 1.0

Iodine binding site 8 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ B:I404 b:50.2 occ:1.00 O B:HOH614 3.6 37.3 1.0 O B:HOH542 3.7 29.9 1.0 N B:TYR272 3.8 25.1 1.0 CA B:THR271 4.1 24.6 1.0 CE2 B:TYR235 4.2 26.5 1.0 O B:TYR272 4.2 25.6 1.0 CD2 B:TYR272 4.2 26.7 1.0 CB B:THR271 4.3 26.7 1.0 CG1 B:ILE236 4.4 29.0 1.0 C B:THR271 4.5 23.5 1.0 CA B:TYR272 4.7 25.9 1.0 CD2 B:TYR235 4.7 25.7 1.0 CG2 B:THR271 4.8 26.4 1.0 CB B:TYR272 4.8 25.8 1.0 O B:ASN270 4.8 25.1 1.0 C B:TYR272 4.8 26.9 1.0 CG2 B:ILE236 4.8 29.0 1.0 CA B:ILE236 4.9 30.7 1.0 CB B:ILE236 4.9 28.1 1.0 CG B:TYR272 5.0 25.4 1.0

Iodine binding site 9 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ B:I405 b:112.3 occ:1.00 O A:HOH571 2.7 30.9 1.0 OE1 B:GLN166 3.0 33.5 1.0 O A:HOH617 3.6 45.1 1.0 O B:HOH602 3.9 45.9 1.0 CG1 A:VAL241 3.9 21.7 1.0 CA A:TRP242 4.0 21.6 1.0 CB A:PRO234 4.0 23.6 1.0 CD B:GLN166 4.1 30.3 1.0 CB B:GLN166 4.1 27.9 1.0 CD1 A:TRP242 4.1 23.4 1.0 N A:TRP242 4.2 21.9 1.0 O B:ALA163 4.2 23.1 1.0 O A:PRO234 4.2 21.7 1.0 CB A:TRP242 4.2 21.9 1.0 CA B:ALA163 4.3 27.3 1.0 CB B:ALA163 4.3 27.6 1.0 C A:VAL241 4.5 19.7 1.0 CG A:TRP242 4.6 21.5 1.0 CG A:GLN245 4.6 24.8 1.0 C A:PRO234 4.6 21.8 1.0 O A:VAL241 4.7 19.4 1.0 NE2 A:GLN245 4.7 24.7 1.0 CG B:GLN166 4.7 28.5 1.0 C B:ALA163 4.7 24.7 1.0 CB A:VAL241 4.8 24.4 1.0 CA A:PRO234 4.8 21.9 1.0 CG B:ARG167 4.9 30.3 1.0 CD A:GLN245 5.0 27.2 1.0

Iodine binding site 10 out of 11 in the Structure of Taua From E. Coli, Solved at Wavelength 2.375 A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Structure of Taua From E. Coli, Solved at Wavelength 2.375 A within 5.0Å range: probe atom residue distance (Å) B Occ B:I406 b:129.0 occ:1.00 OD1 B:ASN155 1.8 50.6 1.0 CG B:ASN155 2.6 38.2 1.0 NE2 B:GLN157 2.9 28.4 1.0 ND2 B:ASN155 2.9 40.3 1.0 N B:LEU156 3.6 20.8 1.0 C B:ASN155 3.7 26.2 1.0 C B:LEU156 3.8 26.1 1.0 CD B:GLN157 3.8 26.4 1.0 N B:PHE129 3.9 28.4 1.0 CB B:ASN155 3.9 27.6 1.0 O B:ASN155 3.9 25.6 1.0 CA B:LEU156 4.0 24.1 1.0 N B:GLN157 4.0 23.8 1.0 CG B:GLN157 4.0 26.5 1.0 O B:LEU156 4.1 20.5 1.0 CA B:ASN155 4.2 25.2 1.0 CA B:PRO128 4.2 20.5 1.0 C B:PRO128 4.5 23.1 1.0 CA B:GLN157 4.6 23.4 1.0 CB B:PHE129 4.7 33.1 1.0 O B:VAL127 4.7 20.2 1.0 CA B:PHE129 4.9 28.4 1.0 OE1 B:GLN157 4.9 33.4 1.0 CB B:GLN157 4.9 24.4 1.0 CB B:PRO128 4.9 21.1 1.0 O B:HOH589 5.0 28.0 1.0

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