Iodine in PDB 6st0: Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid

Protein crystallography data

The structure of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid, PDB code: 6st0 was solved by K.Beis, F.Qu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.90 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.160, 71.800, 164.780, 90.00, 90.00, 90.00
R / Rfree (%) 15.6 / 22.2

Iodine Binding Sites:

The binding sites of Iodine atom in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid (pdb code 6st0). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid, PDB code: 6st0:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 10 in 6st0

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Iodine binding site 1 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:20.1
occ:0.88
 O A:HOH585 3.2 37.5 1.0
OG A:SER250 3.6 20.6 1.0
O A:SER250 3.9 12.8 1.0
C A:SER250 3.9 12.5 1.0
N A:LYS251 3.9 13.2 1.0
CG A:LYS251 3.9 13.7 1.0
CA A:LYS251 4.0 11.2 1.0
CD A:ARG254 4.1 18.8 1.0
CB A:SER250 4.1 16.5 1.0
NH1 A:ARG254 4.5 33.8 1.0
CB A:ARG254 4.6 16.7 1.0
CB A:LYS251 4.6 12.5 1.0
CA A:SER250 4.6 14.0 1.0
CG A:ARG254 4.9 17.6 1.0
NE A:ARG254 5.0 27.7 1.0

Iodine binding site 2 out of 10 in 6st0

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Iodine binding site 2 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:16.0
occ:0.87
 N A:TYR272 3.7 14.3 1.0
O A:HOH522 3.8 26.5 1.0
CA A:THR271 4.1 13.1 1.0
CB A:THR271 4.1 19.5 1.0
O A:TYR272 4.1 18.6 1.0
CD2 A:TYR272 4.2 14.1 1.0
O A:HOH516 4.3 20.6 1.0
CE2 A:TYR235 4.3 14.4 1.0
O A:HOH693 4.4 40.0 1.0
CG1 A:ILE236 4.4 18.0 1.0
C A:THR271 4.4 16.1 1.0
CA A:TYR272 4.5 15.1 1.0
CG2 A:THR271 4.6 20.2 1.0
CB A:TYR272 4.7 11.7 1.0
C A:TYR272 4.7 14.8 1.0
CA A:ILE236 4.7 16.5 1.0
CG2 A:ILE236 4.7 19.5 1.0
CD2 A:TYR235 4.7 12.8 1.0
CB A:ILE236 4.9 17.6 1.0
CG A:TYR272 4.9 15.0 1.0

Iodine binding site 3 out of 10 in 6st0

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Iodine binding site 3 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:22.1
occ:0.53
 NE2 A:GLN157 3.0 38.1 1.0
O A:HOH620 3.1 34.6 1.0
N A:PHE129 3.7 20.8 1.0
CD A:GLN157 3.8 29.4 1.0
C A:LEU156 3.9 17.3 1.0
CG A:GLN157 3.9 21.1 1.0
N A:GLN157 4.0 15.4 1.0
N A:LEU156 4.1 16.4 1.0
CA A:PRO128 4.1 15.3 1.0
O A:HOH676 4.1 42.0 1.0
CB A:PHE129 4.2 24.1 1.0
O A:LEU156 4.2 17.8 1.0
C A:ASN155 4.2 19.9 1.0
CB A:ASN155 4.3 26.6 1.0
CA A:LEU156 4.3 18.4 1.0
C A:PRO128 4.4 15.6 1.0
CA A:GLN157 4.5 17.6 1.0
CA A:PHE129 4.6 20.6 1.0
O A:ASN155 4.6 21.2 1.0
CB A:PRO128 4.6 16.7 1.0
O A:HOH527 4.6 41.3 1.0
CA A:ASN155 4.7 20.3 1.0
OE1 A:GLN157 4.8 35.2 1.0
CB A:GLN157 4.8 16.2 1.0
O A:VAL127 5.0 19.9 1.0

Iodine binding site 4 out of 10 in 6st0

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Iodine binding site 4 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:24.4
occ:0.38
 O B:HOH569 3.1 38.3 1.0
N A:PRO234 3.8 16.0 1.0
NH1 B:ARG167 3.8 20.3 1.0
C A:GLN233 3.9 16.4 1.0
CG A:PRO234 4.0 20.5 1.0
CA A:PRO234 4.0 15.9 1.0
CB A:GLN233 4.0 15.9 1.0
CD A:PRO234 4.0 18.6 1.0
NH2 B:ARG167 4.1 23.6 1.0
O A:GLN233 4.2 15.0 1.0
CB B:ALA163 4.2 15.9 1.0
CB B:ALA160 4.2 18.3 1.0
O A:HOH518 4.2 40.1 1.0
CA B:ALA160 4.4 16.7 1.0
CZ B:ARG167 4.4 22.2 1.0
CB A:PRO234 4.5 18.9 1.0
O B:ALA160 4.6 18.3 1.0
CA A:GLN233 4.6 14.6 1.0
CB A:ALA237 4.9 16.2 1.0

Iodine binding site 5 out of 10 in 6st0

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Iodine binding site 5 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I401

b:23.3
occ:0.56
 OE1 B:GLN166 3.0 31.9 1.0
O A:HOH646 3.1 29.0 1.0
O B:HOH537 3.3 24.7 1.0
O B:HOH517 3.5 46.3 1.0
CD B:GLN166 3.9 29.6 1.0
CG1 A:VAL241 4.1 17.0 1.0
CA A:TRP242 4.1 13.8 1.0
CB B:GLN166 4.2 17.9 1.0
CA B:ALA163 4.2 14.2 1.0
CB B:ALA163 4.2 15.9 1.0
CG A:GLN245 4.2 15.7 1.0
CB A:PRO234 4.3 18.9 1.0
CD1 A:TRP242 4.3 18.0 1.0
O B:ALA163 4.4 16.5 1.0
N A:TRP242 4.4 14.7 1.0
O A:VAL241 4.5 15.5 1.0
NE2 A:GLN245 4.6 18.3 1.0
C A:VAL241 4.6 12.5 1.0
CB A:TRP242 4.6 16.7 1.0
CD A:GLN245 4.6 18.1 1.0
CG B:GLN166 4.7 21.0 1.0
NE2 B:GLN166 4.8 37.0 1.0
C B:ALA163 4.8 15.0 1.0
O A:PRO234 4.8 16.9 1.0
CG A:TRP242 4.8 15.0 1.0
ND2 A:ASN248 4.9 16.4 1.0

Iodine binding site 6 out of 10 in 6st0

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Iodine binding site 6 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I402

b:27.3
occ:0.19
 O B:HOH566 2.9 18.3 1.0
O B:HOH561 2.9 16.0 1.0
O B:HOH554 3.0 20.3 1.0
C B:PRO92 3.4 15.7 1.0
CB B:LYS211 3.4 16.4 1.0
O B:PRO92 3.5 15.1 1.0
N B:ILE93 3.6 13.5 1.0
CA B:PRO92 3.8 14.8 1.0
O B:ILE93 3.9 14.4 1.0
C B:ILE93 3.9 13.6 1.0
CG B:GLU94 3.9 19.2 1.0
CD B:LYS211 4.0 15.8 1.0
CA B:ILE93 4.0 13.8 1.0
CG B:LYS211 4.0 17.1 1.0
CA B:LYS211 4.2 14.9 1.0
CB B:PRO92 4.2 18.1 1.0
OE2 B:GLU94 4.2 21.3 1.0
N B:LYS211 4.3 14.9 1.0
CD B:GLU94 4.3 22.4 1.0
O B:GLN312 4.5 17.2 1.0
N B:GLU94 4.5 13.8 1.0
O B:HOH664 4.8 31.8 1.0
NZ B:LYS211 4.9 19.7 1.0
CB B:GLU94 4.9 17.2 1.0

Iodine binding site 7 out of 10 in 6st0

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Iodine binding site 7 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I403

b:30.9
occ:0.59
 CE B:LYS298 3.8 26.1 1.0
CG B:GLU299 4.2 28.4 1.0
CG B:LYS298 4.2 22.3 1.0
CD B:LYS298 4.3 25.1 1.0
NE2 B:GLN295 4.3 25.0 1.0
CA B:GLU299 4.4 21.9 1.0
N B:GLU299 4.5 20.1 1.0
O B:LYS298 4.7 21.2 1.0
C B:LYS298 4.7 20.7 1.0
NZ B:LYS298 4.8 31.5 1.0
CB B:GLU299 4.8 23.1 1.0
CB B:LYS298 5.0 18.2 1.0

Iodine binding site 8 out of 10 in 6st0

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Iodine binding site 8 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I404

b:51.4
occ:0.36
 NH2 B:ARG167 4.2 23.6 1.0
CB B:ASP169 4.3 20.7 1.0
CG2 B:ILE170 4.3 18.9 1.0
CD1 B:LEU156 4.3 18.3 1.0
CB B:ALA164 4.3 14.8 1.0
NH2 B:ARG124 4.3 46.7 1.0
O B:HOH569 4.4 38.3 1.0
O B:ASP169 4.4 22.4 1.0
O B:HOH699 4.4 46.3 1.0
CD B:ARG124 4.6 35.2 1.0
C B:ASP169 4.8 19.5 1.0
CZ B:ARG124 4.9 46.1 1.0

Iodine binding site 9 out of 10 in 6st0

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Iodine binding site 9 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I405

b:39.8
occ:0.41
 NE2 B:HIS134 3.3 18.5 1.0
NZ B:LYS302 3.4 31.2 1.0
CE B:LYS302 3.9 26.7 1.0
CE1 B:HIS134 4.1 15.1 1.0
CD2 B:LEU138 4.1 19.0 1.0
CD1 B:ILE153 4.4 16.2 1.0
CD2 B:HIS134 4.4 15.6 1.0
CD1 B:LEU138 4.4 16.5 1.0
CG2 B:ILE153 4.5 17.6 1.0
CZ B:PHE129 4.7 27.4 1.0
CB B:ILE153 4.7 15.2 1.0
CG B:LEU138 4.8 15.1 1.0
O B:HOH608 4.8 29.8 1.0
CE2 B:PHE129 5.0 28.2 1.0

Iodine binding site 10 out of 10 in 6st0

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Iodine binding site 10 out of 10 in the Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Taurine Abc Transporter Substrate Binding Protein Taua From E. Coli in Complex with N-(2-Acetamido)-2-Aminoethanesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I406

b:44.0
occ:0.38
 N B:TYR272 3.6 20.4 1.0
O B:HOH558 3.7 25.6 1.0
O B:TYR272 3.9 20.4 1.0
O B:HOH586 3.9 38.9 1.0
CA B:THR271 4.2 18.3 1.0
CD2 B:TYR272 4.3 15.1 1.0
CG2 B:THR271 4.4 19.6 1.0
CE2 B:TYR235 4.4 14.9 1.0
CG1 B:ILE236 4.4 18.1 1.0
C B:THR271 4.5 20.7 1.0
O B:HOH670 4.5 40.5 1.0
CA B:TYR272 4.5 20.1 1.0
C B:TYR272 4.6 18.1 1.0
CB B:TYR272 4.7 15.9 1.0
O B:HOH508 4.7 48.0 1.0
O B:ASN270 4.8 18.6 1.0
CB B:THR271 4.8 20.5 1.0
CG2 B:ILE236 4.9 20.2 1.0
CG B:TYR272 4.9 18.6 1.0
CD2 B:TYR235 4.9 16.0 1.0

Reference:

F.Qu, K.Elomari, A.Wagner, A.De Simone, K.Beis. Desolvation of the Substrate-Binding Protein Taua Dictates Ligand Specificity For the Alkanesulfonate Abc Importer Tauabc. Biochem.J. V. 476 3649 2019.
ISSN: ESSN 1470-8728
PubMed: 31802112
DOI: 10.1042/BCJ20190779
Page generated: Sun Dec 13 19:48:30 2020

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