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Chlorine in PDB 6q1b: Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine

Enzymatic activity of Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine

All present enzymatic activity of Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine:
1.21.1.1;

Protein crystallography data

The structure of Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine, PDB code: 6q1b was solved by Z.Sun, J.M.Kavran, S.E.Rokita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.55 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.305, 80.772, 102.076, 90, 90, 90
R / Rfree (%) 16.6 / 20.3

Other elements in 6q1b:

The structure of Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine (pdb code 6q1b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine, PDB code: 6q1b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6q1b

Go back to Chlorine Binding Sites List in 6q1b
Chlorine binding site 1 out of 5 in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine


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 Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:13.2
occ:1.00
HG1 A:THR13 2.1 18.9 1.0
HH12 A:ARG11 2.2 14.3 1.0
H1'2 A:FMN301 2.6 13.4 1.0
HH22 A:ARG11 2.7 13.4 1.0
HD3 A:PRO137 2.7 22.0 1.0
HG23 A:THR13 2.7 16.6 1.0
HD2 A:PRO137 2.8 22.0 1.0
HB3 B:PRO38 2.9 13.6 1.0
OG1 A:THR13 3.0 15.8 1.0
O3' A:FMN301 3.0 12.3 1.0
NH1 A:ARG11 3.1 11.9 1.0
HA A:THR13 3.1 13.0 1.0
H3' A:FMN301 3.1 14.3 1.0
CD A:PRO137 3.2 18.3 1.0
HA A:VAL136 3.3 19.0 1.0
HB2 B:PRO38 3.3 13.6 1.0
NH2 A:ARG11 3.4 11.2 1.0
CG2 A:THR13 3.5 13.8 1.0
C1' A:FMN301 3.5 11.2 1.0
CB B:PRO38 3.5 11.3 1.0
CB A:THR13 3.5 12.9 1.0
C3' A:FMN301 3.6 11.9 1.0
H1'1 A:FMN301 3.6 13.4 1.0
HG23 A:VAL136 3.6 17.2 1.0
CA A:THR13 3.7 10.9 1.0
CZ A:ARG11 3.7 11.7 1.0
HO3' A:FMN301 3.7 14.8 1.0
H9 A:FMN301 3.7 12.8 1.0
HH11 A:ARG11 3.7 14.3 1.0
HG3 B:PRO38 3.8 15.7 1.0
HG21 A:THR13 3.9 16.6 1.0
HG2 A:PRO137 3.9 19.1 1.0
N A:THR13 4.0 12.0 1.0
H A:THR13 4.1 14.4 1.0
CG A:PRO137 4.1 15.9 1.0
HH21 A:ARG11 4.2 13.4 1.0
C2' A:FMN301 4.2 10.6 1.0
CA A:VAL136 4.2 15.8 1.0
HG22 A:THR13 4.2 16.6 1.0
CG B:PRO38 4.3 13.1 1.0
N A:PRO137 4.4 13.3 1.0
O5' A:FMN301 4.4 13.3 1.0
O A:SER135 4.5 12.8 1.0
CG2 A:VAL136 4.5 14.3 1.0
HB A:THR13 4.5 15.5 1.0
HG3 A:PRO137 4.5 19.1 1.0
HB A:VAL136 4.6 21.6 1.0
N10 A:FMN301 4.6 14.2 1.0
C9 A:FMN301 4.7 10.7 1.0
CB A:VAL136 4.7 17.9 1.0
C A:LYS12 4.7 15.7 1.0
HD13 A:LEU125 4.8 16.6 1.0
O2P A:FMN301 4.8 13.7 1.0
H2' A:FMN301 4.8 12.7 1.0
H5'1 A:FMN301 4.8 18.0 1.0
O A:HOH422 4.8 14.3 1.0
HG2 B:PRO38 4.8 15.7 1.0
CA B:PRO38 4.8 11.3 1.0
HA B:PRO38 4.8 13.6 1.0
C A:VAL136 4.9 13.4 1.0
C4' A:FMN301 4.9 12.9 1.0
HG22 A:VAL136 4.9 17.2 1.0
H A:VAL14 4.9 16.2 1.0
C5' A:FMN301 5.0 15.0 1.0

Chlorine binding site 2 out of 5 in 6q1b

Go back to Chlorine Binding Sites List in 6q1b
Chlorine binding site 2 out of 5 in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine


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 Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:22.5
occ:1.00
HH11 A:ARG157 2.7 28.7 1.0
O A:HOH592 2.9 86.9 1.0
HG2 A:LYS108 3.0 18.6 1.0
HD2 A:ARG114 3.0 28.4 1.0
O A:HOH543 3.0 25.8 1.0
O A:HOH472 3.1 17.6 1.0
HD3 A:ARG157 3.2 22.6 1.0
HD2 A:ARG157 3.2 22.6 1.0
NH1 A:ARG157 3.5 23.9 1.0
HA A:LYS108 3.6 19.1 1.0
CD A:ARG157 3.6 18.8 1.0
HH12 A:ARG157 3.8 28.7 1.0
HG3 A:ARG114 3.9 23.8 1.0
HB3 A:LYS108 3.9 18.4 1.0
CD A:ARG114 3.9 23.7 1.0
CG A:LYS108 3.9 15.5 1.0
HB2 A:ARG157 4.0 13.2 1.0
HG2 A:ARG114 4.0 23.8 1.0
CG A:ARG114 4.2 19.8 1.0
CB A:LYS108 4.3 15.3 1.0
HG A:SER113 4.3 17.2 1.0
HB3 A:ARG157 4.4 13.2 1.0
HD3 A:LYS108 4.4 26.9 1.0
CA A:LYS108 4.4 15.9 1.0
CZ A:ARG157 4.4 27.8 1.0
HD3 A:ARG114 4.5 28.4 1.0
NE A:ARG157 4.5 18.9 1.0
O A:HOH421 4.5 31.8 1.0
CB A:ARG157 4.5 11.0 1.0
HG3 A:LYS108 4.5 18.6 1.0
HE2 A:LYS108 4.6 41.8 1.0
HG A:SER106 4.6 19.4 1.0
CD A:LYS108 4.7 22.4 1.0
CG A:ARG157 4.7 14.8 1.0
O A:LYS108 4.8 19.0 1.0
OG A:SER113 4.8 14.3 1.0
NE A:ARG114 4.8 18.6 1.0
O B:HOH432 4.9 26.6 1.0
HE A:ARG114 4.9 22.3 1.0

Chlorine binding site 3 out of 5 in 6q1b

Go back to Chlorine Binding Sites List in 6q1b
Chlorine binding site 3 out of 5 in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine


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 Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:19.1
occ:1.00
H A:ARG15 2.4 18.1 1.0
H A:LYS171 2.4 26.9 1.0
HA A:PRO170 2.7 23.1 1.0
HG3 A:ARG16 2.9 25.3 1.0
HB2 A:ARG15 2.9 15.7 1.0
O A:HOH503 3.0 22.5 1.0
H A:ARG16 3.1 17.6 1.0
O A:HOH598 3.1 32.1 1.0
N A:ARG15 3.2 15.1 1.0
HG3 A:LYS171 3.2 64.1 1.0
N A:LYS171 3.2 22.4 1.0
HB3 A:PRO170 3.3 20.5 1.0
CA A:PRO170 3.4 19.3 1.0
HD3 A:ARG16 3.4 24.8 1.0
N A:ARG16 3.5 14.7 1.0
HB2 A:ARG16 3.5 22.9 1.0
HA A:VAL14 3.5 18.5 1.0
HB2 A:PRO170 3.6 20.5 1.0
CB A:PRO170 3.6 17.1 1.0
CG A:ARG16 3.7 21.1 1.0
CB A:ARG15 3.7 13.1 1.0
HB2 A:LYS171 3.7 33.3 1.0
CA A:ARG15 3.8 11.7 1.0
C A:PRO170 3.9 24.1 1.0
C A:ARG15 4.0 14.2 1.0
CD A:ARG16 4.0 20.7 1.0
CB A:ARG16 4.0 19.1 1.0
CG A:LYS171 4.0 53.4 1.0
HG3 A:ARG15 4.1 20.3 1.0
CB A:LYS171 4.2 27.8 1.0
C A:VAL14 4.2 13.9 1.0
HD2 A:LYS171 4.3 90.7 1.0
CA A:LYS171 4.3 21.6 1.0
CA A:VAL14 4.3 15.4 1.0
HD2 A:ARG16 4.3 24.8 1.0
CA A:ARG16 4.4 18.7 1.0
O A:THR13 4.4 14.4 1.0
O A:HOH429 4.4 17.7 1.0
CG A:ARG15 4.5 16.9 1.0
HB3 A:ARG15 4.5 15.7 1.0
HG2 A:ARG16 4.5 25.3 1.0
HG13 A:VAL14 4.5 14.9 1.0
HH11 A:ARG15 4.6 21.2 1.0
HD2 A:ARG15 4.6 20.5 1.0
N A:PRO170 4.7 16.7 1.0
CD A:LYS171 4.7 75.5 1.0
HA A:ARG15 4.7 14.0 1.0
HG2 A:LYS171 4.8 64.1 1.0
O A:HOH588 4.8 38.3 1.0
HE3 A:LYS171 4.8 100.8 1.0
O A:ARG15 4.9 16.8 1.0
HB3 A:ARG16 4.9 22.9 1.0
HA A:LYS171 5.0 25.9 1.0

Chlorine binding site 4 out of 5 in 6q1b

Go back to Chlorine Binding Sites List in 6q1b
Chlorine binding site 4 out of 5 in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine


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 Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:19.5
occ:1.00
HD22 A:ASN42 2.4 16.8 1.0
HE1 B:TRP82 2.4 20.9 1.0
HZ1 B:LYS86 2.5 31.7 1.0
HE3 B:LYS86 3.1 23.2 1.0
HB3 A:ASN42 3.1 12.6 1.0
HE2 B:LYS86 3.1 23.2 1.0
NZ B:LYS86 3.2 26.4 1.0
HB3 B:TYR174 3.2 16.6 1.0
NE1 B:TRP82 3.3 17.4 1.0
ND2 A:ASN42 3.3 14.0 1.0
HD2 B:PRO175 3.3 21.9 1.0
CE B:LYS86 3.3 19.4 1.0
HZ2 B:LYS86 3.7 31.7 1.0
HZ3 B:LYS86 3.8 31.7 1.0
HD21 A:ASN42 3.8 16.8 1.0
CB A:ASN42 3.9 10.5 1.0
HZ2 B:TRP82 4.0 16.3 1.0
HD2 B:TYR174 4.0 17.0 1.0
CB B:TYR174 4.1 13.9 1.0
CG A:ASN42 4.1 13.4 1.0
CD1 B:TRP82 4.2 22.9 1.0
HB2 A:ASN42 4.2 12.6 1.0
HD1 B:TRP82 4.2 27.4 1.0
CE2 B:TRP82 4.2 16.8 1.0
CD B:PRO175 4.3 18.2 1.0
CD2 B:TYR174 4.3 14.2 1.0
CG B:TYR174 4.3 12.4 1.0
HB2 B:TYR174 4.4 16.6 1.0
CZ2 B:TRP82 4.5 13.6 1.0
HD3 B:PRO175 4.5 21.9 1.0
OE2 B:GLU85 4.6 49.1 1.0
O A:MET41 4.7 13.6 1.0
O A:ASN42 4.8 14.7 1.0
HG2 B:PRO175 4.8 25.5 1.0
CD B:LYS86 4.8 16.4 1.0
O A:HOH475 4.9 28.3 1.0
O B:HOH318 4.9 33.1 1.0

Chlorine binding site 5 out of 5 in 6q1b

Go back to Chlorine Binding Sites List in 6q1b
Chlorine binding site 5 out of 5 in the Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Oxidized Iodotyrosine Deiodinase (Iyd) Bound to Fmn and 3-Fluoro-L-Tyrosine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:12.9
occ:1.00
HG1 B:THR13 2.1 17.0 1.0
HH12 B:ARG11 2.2 14.3 1.0
HD3 B:PRO137 2.5 18.0 1.0
H1'2 B:FMN202 2.6 15.2 1.0
HH22 B:ARG11 2.7 17.2 1.0
HG23 B:THR13 2.7 14.8 1.0
HB3 A:PRO38 2.9 14.7 1.0
OG1 B:THR13 3.0 14.2 1.0
HD2 B:PRO137 3.0 18.0 1.0
O3' B:FMN202 3.0 12.3 1.0
NH1 B:ARG11 3.0 11.9 1.0
H3' B:FMN202 3.1 13.9 1.0
CD B:PRO137 3.1 15.0 1.0
HA B:THR13 3.1 13.7 1.0
HB2 A:PRO38 3.2 14.7 1.0
NH2 B:ARG11 3.4 14.3 1.0
HA B:VAL136 3.4 15.3 1.0
CB A:PRO38 3.5 12.2 1.0
CG2 B:THR13 3.5 12.4 1.0
C1' B:FMN202 3.5 12.7 1.0
H1'1 B:FMN202 3.5 15.2 1.0
C3' B:FMN202 3.5 11.6 1.0
CB B:THR13 3.5 13.5 1.0
HG2 B:PRO137 3.6 19.0 1.0
CZ B:ARG11 3.7 16.2 1.0
CA B:THR13 3.7 11.4 1.0
HH11 B:ARG11 3.7 14.3 1.0
HO3' B:FMN202 3.7 14.7 1.0
CG B:PRO137 3.8 15.8 1.0
HG21 B:THR13 3.9 14.8 1.0
HG23 B:VAL136 3.9 19.4 1.0
HG3 A:PRO38 3.9 15.1 1.0
N B:THR13 4.0 13.6 1.0
H9 B:FMN202 4.0 14.5 1.0
H B:THR13 4.0 16.4 1.0
HG3 B:PRO137 4.1 19.0 1.0
HH21 B:ARG11 4.1 17.2 1.0
C2' B:FMN202 4.2 13.7 1.0
HG22 B:THR13 4.2 14.8 1.0
CG A:PRO38 4.3 12.5 1.0
O5' B:FMN202 4.4 11.7 1.0
CA B:VAL136 4.4 12.8 1.0
N B:PRO137 4.4 13.5 1.0
O B:SER135 4.4 12.7 1.0
HB B:THR13 4.5 16.2 1.0
O3P B:FMN202 4.6 13.9 1.0
H5'1 B:FMN202 4.6 12.4 1.0
N10 B:FMN202 4.7 11.8 1.0
C B:LYS12 4.7 15.2 1.0
CG2 B:VAL136 4.7 16.2 1.0
C9 B:FMN202 4.7 12.1 1.0
CA A:PRO38 4.8 12.0 1.0
HD13 B:LEU125 4.8 18.5 1.0
C4' B:FMN202 4.8 11.9 1.0
HA A:PRO38 4.8 14.4 1.0
O B:HOH339 4.8 14.3 1.0
H2' B:FMN202 4.8 16.5 1.0
HB B:VAL136 4.8 19.7 1.0
HG2 A:PRO38 4.8 15.1 1.0
C5' B:FMN202 4.8 10.3 1.0
H B:VAL14 5.0 16.2 1.0
CB B:VAL136 5.0 16.4 1.0
C B:VAL136 5.0 13.8 1.0
NE B:ARG11 5.0 16.0 1.0
HM81 B:FMN202 5.0 17.5 1.0
P B:FMN202 5.0 13.2 1.0

Reference:

Z.Sun, J.M.Kavran, S.E.Rokita. Crystal Structure of Oxidized Tn Iyd Bound to Fmn and 3-Fluoro-L-Tyrosine To Be Published.
Page generated: Sat Jul 12 18:42:05 2025

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