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Iodine in PDB 6lf7: Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.

Enzymatic activity of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.

All present enzymatic activity of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution., PDB code: 6lf7 was solved by V.Viswanathan, T.K.Tyagi, R.P.Singh, A.K.Singh, A.Singh, A.Bhushan, M.Sinha, P.Kaur, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.21 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.881, 80.731, 75.139, 90.00, 101.53, 90.00
R / Rfree (%) 23.1 / 29.7

Other elements in 6lf7:

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. also contains other interesting chemical elements:

Iron (Fe) 1 atom
Calcium (Ca) 1 atom

Iodine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. (pdb code 6lf7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 12 binding sites of Iodine where determined in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution., PDB code: 6lf7:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 1 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I606

b:18.6
occ:0.90
 C A:SCN631 0.9 13.8 0.3
S A:SCN631 1.0 16.1 0.3
N A:SCN631 1.9 15.6 0.3
O A:HOH807 3.3 21.4 1.0
N A:TRP46 3.5 20.2 1.0
N A:VAL342 3.5 16.8 1.0
CH2 A:TRP452 3.8 21.0 1.0
CZ2 A:TRP452 3.9 21.9 1.0
CB A:ASN341 3.9 19.1 1.0
CA A:ARG45 3.9 21.6 1.0
CB A:VAL342 4.0 17.9 1.0
O A:ALA44 4.0 21.1 1.0
CG1 A:VAL342 4.1 20.9 1.0
N A:ASN341 4.1 19.9 1.0
N A:LEU47 4.1 20.2 1.0
C A:ARG45 4.2 22.1 1.0
CE A:MET446 4.3 23.8 1.0
CB A:TRP46 4.3 22.7 1.0
CA A:VAL342 4.3 18.1 1.0
O A:LEU47 4.3 21.1 1.0
CA A:ASN341 4.3 20.0 1.0
C A:ASN341 4.3 19.8 1.0
CA A:TRP46 4.4 21.6 1.0
CD A:ARG45 4.5 20.4 1.0
CB A:SER340 4.7 19.9 1.0
CB A:ARG45 4.8 21.0 1.0
SD A:MET446 4.8 23.7 1.0
NH1 A:ARG45 4.8 21.9 1.0
C A:ALA44 4.8 23.7 1.0
C A:TRP46 4.8 21.5 1.0
N A:ARG45 4.8 20.8 1.0
CG A:TRP46 4.9 21.5 1.0
C A:SER340 5.0 19.0 1.0

Iodine binding site 2 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 2 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I607

b:55.5
occ:0.60
 C A:SCN636 0.7 20.5 0.4
S A:SCN636 1.4 20.5 0.4
N A:SCN636 1.7 18.4 0.4
OD1 A:ASN216 3.6 47.9 1.0
N A:GLN217 3.6 39.8 1.0
CG A:ASN216 3.8 45.0 1.0
CA A:ASN216 3.8 38.9 1.0
N A:PHE229 3.8 37.9 1.0
ND2 A:ASN216 4.2 43.4 1.0
C A:ASN216 4.2 38.0 1.0
CA A:PRO228 4.3 36.2 1.0
CG A:GLU218 4.3 60.3 1.0
CB A:ASN216 4.4 41.1 1.0
CD2 A:PHE229 4.4 49.5 1.0
CB A:PHE229 4.6 44.8 1.0
C A:PRO228 4.6 36.8 1.0
CB A:PRO228 4.6 39.0 1.0
O A:VAL215 4.6 43.1 1.0
CB A:GLN217 4.7 48.6 1.0
CA A:GLN217 4.7 46.2 1.0
N A:GLU218 4.7 47.3 1.0
CG A:PHE229 4.8 47.5 1.0
CA A:PHE229 4.8 40.5 1.0
N A:ASN216 4.8 40.2 1.0
CD A:GLU218 4.9 65.0 1.0

Iodine binding site 3 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 3 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:33.0
occ:0.60
 C A:SCN635 0.5 10.8 0.4
S A:SCN635 1.3 11.1 0.4
N A:SCN635 1.6 10.7 0.4
ND2 A:ASN80 3.3 23.2 1.0
O A:HOH1136 3.6 37.4 1.0
CG A:PRO145 3.8 28.7 1.0
CB A:ASN80 3.8 27.2 1.0
CG A:ASN80 4.1 28.0 1.0
O A:LYS146 4.2 51.0 1.0
CB A:PRO145 4.2 29.7 1.0
CG A:GLU77 4.4 30.5 1.0
CG A:LYS81 4.7 33.6 1.0
CB A:ASN147 4.7 45.3 1.0
CE A:LYS81 4.7 38.9 1.0
CA A:GLU77 4.8 24.3 1.0
N A:ASP148 4.9 37.6 1.0
C A:ASN147 4.9 41.8 1.0
CB A:GLU77 5.0 26.8 1.0

Iodine binding site 4 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 4 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:35.1
occ:0.60
 C A:SCN630 0.7 10.5 0.4
S A:SCN630 1.4 11.2 0.4
N A:SCN630 1.6 11.1 0.4
O A:HOH1130 3.1 54.0 1.0
CA A:PRO236 3.4 33.7 1.0
N A:PRO236 3.7 35.7 1.0
CB A:PRO236 3.7 33.2 1.0
N A:THR425 4.0 35.6 1.0
CB A:PHE239 4.0 37.0 1.0
C A:SER235 4.0 43.6 1.0
O A:SER235 4.1 40.1 1.0
CG A:PHE239 4.4 37.1 1.0
CD A:PRO236 4.4 34.4 1.0
CA A:PRO424 4.5 32.3 1.0
CB A:PRO234 4.5 54.2 1.0
CD2 A:PHE239 4.6 40.3 1.0
C A:PRO424 4.6 31.0 1.0
CA A:THR425 4.7 38.5 1.0
CG A:PRO236 4.7 32.0 1.0
CB A:PRO424 4.7 31.2 1.0
N A:SER235 4.7 48.0 1.0
C A:PRO236 4.8 29.5 1.0
CZ A:PHE422 4.8 32.8 1.0
C A:PRO234 4.9 51.1 1.0
CG A:PRO234 4.9 55.3 1.0
CA A:SER235 4.9 44.1 1.0

Iodine binding site 5 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 5 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:66.3
occ:0.46
 O A:HOH757 3.0 41.5 1.0
O A:HOH1121 3.0 49.5 1.0
O A:HOH1097 3.1 32.2 1.0
O A:HOH886 3.2 35.9 1.0
NH1 A:ARG31 3.4 44.5 1.0
ND2 A:ASN333 3.8 45.2 1.0
CE2 A:TYR331 3.9 33.4 1.0
CD A:ARG31 4.0 44.3 1.0
CD A:ARG527 4.5 32.6 1.0
CB A:ASN333 4.5 41.6 1.0
CZ A:ARG31 4.5 43.2 1.0
CG A:ARG31 4.5 45.2 1.0
O A:HOH1007 4.5 50.9 1.0
CD2 A:TYR331 4.6 35.5 1.0
CG A:ASN333 4.6 42.6 1.0
NE A:ARG31 4.7 43.8 1.0
CB A:ARG31 4.7 44.4 1.0
OH A:TYR331 4.8 32.1 1.0
CZ A:TYR331 4.9 32.6 1.0
O A:HOH970 4.9 39.0 1.0

Iodine binding site 6 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 6 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I614

b:70.5
occ:0.60
 O A:HOH1012 2.7 32.4 1.0
O A:TRP46 3.9 21.4 1.0
CD A:PRO48 4.0 24.7 1.0
CG A:PRO48 4.2 26.8 1.0
CA A:LEU47 4.4 21.6 1.0
C A:TRP46 4.5 21.5 1.0
N A:PRO48 4.5 23.1 1.0
C A:LEU47 4.6 22.4 1.0
N A:LEU47 4.8 20.2 1.0
O A:ARG45 4.8 23.4 1.0

Iodine binding site 7 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 7 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I615

b:61.0
occ:0.60
 O A:HOH892 2.9 32.2 1.0
N A:ASP87 3.3 23.3 1.0
N A:LEU86 3.5 24.4 1.0
CB A:ASP87 3.8 23.7 1.0
CB A:LEU86 4.1 28.7 1.0
CA A:LEU86 4.1 25.5 1.0
CB A:TYR85 4.1 19.7 1.0
CA A:ASP87 4.2 23.3 1.0
C A:LEU86 4.2 22.6 1.0
CE A:LYS411 4.3 26.8 1.0
CA A:TYR85 4.4 21.5 1.0
C A:TYR85 4.4 23.8 1.0
O A:ASP87 4.8 24.7 1.0
CG A:LEU86 4.8 29.9 1.0
CD2 A:TYR85 4.9 16.8 1.0

Iodine binding site 8 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 8 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I616

b:27.1
occ:0.50
 C A:SCN634 0.6 12.7 0.5
S A:SCN634 1.3 13.8 0.5
N A:SCN634 1.5 13.4 0.5
NE A:ARG397 3.5 36.0 1.0
N A:THR560 3.8 37.8 1.0
O A:GLU363 3.8 40.2 1.0
CA A:GLU363 4.0 40.2 1.0
N A:LYS561 4.0 36.4 1.0
NH2 A:ARG397 4.0 36.1 1.0
OG1 A:THR560 4.1 43.8 1.0
CA A:VAL559 4.1 34.0 1.0
CG1 A:VAL559 4.2 31.0 1.0
CB A:GLU363 4.2 44.6 1.0
CZ A:ARG397 4.3 33.3 1.0
CE1 A:TYR365 4.3 34.0 1.0
CG A:LYS561 4.3 45.4 1.0
CB A:LYS561 4.4 40.9 1.0
CD A:ARG397 4.4 32.2 1.0
C A:GLU363 4.4 37.4 1.0
C A:VAL559 4.5 35.8 1.0
O A:HIS558 4.6 38.9 1.0
CB A:VAL559 4.7 32.0 1.0
O A:LYS561 4.7 34.4 1.0
CA A:THR560 4.7 38.6 1.0
CA A:LYS561 4.7 37.7 1.0
C A:THR560 4.8 38.0 1.0
OH A:TYR365 5.0 30.9 1.0
CB A:THR560 5.0 41.5 1.0

Iodine binding site 9 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 9 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I617

b:27.6
occ:0.55
 C A:SCN633 0.4 10.3 0.5
S A:SCN633 1.3 11.3 0.5
N A:SCN633 1.5 9.4 0.5
NE1 A:TRP530 3.6 34.5 1.0
CB A:PHE309 3.8 25.0 1.0
CZ2 A:TRP530 4.0 33.9 1.0
O A:HOH704 4.0 38.1 1.0
CE2 A:TRP530 4.2 32.9 1.0
N A:ARG310 4.2 26.3 1.0
CA A:ILE306 4.3 27.4 1.0
CZ2 A:TRP529 4.4 30.1 1.0
C A:PHE309 4.4 24.2 1.0
CB A:ARG310 4.5 30.6 1.0
O A:GLN305 4.6 25.4 1.0
O A:ILE306 4.6 26.1 1.0
CA A:PHE309 4.6 22.5 1.0
CG1 A:ILE306 4.7 33.3 1.0
CA A:ARG310 4.7 28.3 1.0
CD1 A:TRP530 4.8 31.5 1.0
CB A:ILE306 4.9 28.8 1.0
CG A:PHE309 4.9 24.9 1.0
CG2 A:ILE306 5.0 29.1 1.0
C A:ILE306 5.0 23.2 1.0

Iodine binding site 10 out of 12 in 6lf7

Go back to Iodine Binding Sites List in 6lf7
Iodine binding site 10 out of 12 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I619

b:43.1
occ:0.50
 OG1 A:THR66 3.5 24.1 1.0
N A:THR66 3.8 28.1 1.0
CB A:THR66 4.4 28.2 1.0
CA A:LYS65 4.4 34.3 1.0
O A:THR66 4.5 25.1 1.0
CG2 A:THR66 4.5 28.4 1.0
C A:LYS65 4.6 31.1 1.0
CA A:THR66 4.6 27.3 1.0
CD A:LYS65 4.6 46.5 1.0
O A:ARG64 4.6 44.5 1.0
NZ A:LYS65 4.9 45.5 1.0
O A:HOH820 5.0 25.6 1.0
C A:THR66 5.0 27.9 1.0

Reference:

V.Viswanathan, T.K.Tyagi, R.P.Singh, A.K.Singh, A.Singh, A.Bhushan, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite and Hydrogen Peroxide at 1.79 A Resolution. To Be Published.
Page generated: Sun Aug 11 23:34:52 2024

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