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Iodine in PDB 3rke: Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution

Enzymatic activity of Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution

All present enzymatic activity of Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution, PDB code: 3rke was solved by D.Dube, R.P.Singh, M.Sinha, A.K.Singh, 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) 44.03 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.980, 80.530, 76.160, 90.00, 103.07, 90.00
R / Rfree (%) 24.5 / 26.3

Other elements in 3rke:

The structure of Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution also contains other interesting chemical elements:

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

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution (pdb code 3rke). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 9 binding sites of Iodine where determined in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution, PDB code: 3rke:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iodine binding site 1 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 1 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I597

b:17.8
occ:0.50
 N A:TRP46 3.5 33.0 1.0
N A:VAL342 3.6 26.8 1.0
CH2 A:TRP452 3.6 27.7 1.0
CB A:ASN341 3.9 27.7 1.0
CA A:ARG45 3.9 33.8 1.0
O A:ALA44 3.9 34.4 1.0
CZ2 A:TRP452 4.0 29.2 1.0
N A:ASN341 4.0 28.3 1.0
CB A:VAL342 4.0 25.5 1.0
N A:LEU47 4.1 32.5 1.0
CE A:MET446 4.1 30.9 1.0
C A:ARG45 4.1 33.8 1.0
CA A:ASN341 4.2 28.0 1.0
CG1 A:VAL342 4.3 25.6 1.0
CB A:TRP46 4.3 32.0 1.0
CA A:TRP46 4.3 32.3 1.0
C A:ASN341 4.3 27.8 1.0
CA A:VAL342 4.4 25.9 1.0
O A:LEU47 4.4 34.3 1.0
CD A:ARG45 4.6 34.6 1.0
NH1 A:ARG45 4.6 35.0 1.0
CB A:ARG45 4.7 33.7 1.0
C A:TRP46 4.7 32.6 1.0
CB A:SER340 4.8 28.7 1.0
C A:ALA44 4.8 33.6 1.0
CZ3 A:TRP452 4.8 30.3 1.0
N A:ARG45 4.9 33.6 1.0
CG A:TRP46 4.9 30.6 1.0
C A:SER340 5.0 28.4 1.0

Iodine binding site 2 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 2 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I600

b:40.5
occ:0.50
 NE1 A:TRP530 3.7 49.0 1.0
CB A:PHE309 3.8 39.3 1.0
CZ2 A:TRP530 4.1 49.9 1.0
CZ2 A:TRP529 4.2 51.9 1.0
N A:ARG310 4.3 39.9 1.0
CE2 A:TRP530 4.3 50.2 1.0
CA A:ILE306 4.4 44.0 1.0
C A:PHE309 4.5 39.7 1.0
O A:GLN305 4.6 45.1 1.0
CB A:ARG310 4.6 40.5 1.0
CA A:PHE309 4.7 39.7 1.0
OE1 A:GLU531 4.7 58.2 1.0
O A:ILE306 4.7 43.2 1.0
CA A:ARG310 4.8 40.4 1.0
CD1 A:TRP530 4.9 49.7 1.0
CG A:PHE309 4.9 39.7 1.0
CG1 A:ILE306 4.9 45.3 1.0
O A:PHE309 5.0 39.9 1.0
CH2 A:TRP529 5.0 52.2 1.0

Iodine binding site 3 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 3 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I601

b:63.1
occ:0.50
 OE1 A:GLU218 3.4 66.8 1.0
CD2 A:PHE229 3.8 60.3 1.0
N A:PHE229 3.8 55.4 1.0
OD1 A:ASN216 3.9 64.7 1.0
CG A:ASN216 3.9 63.0 1.0
ND2 A:ASN216 4.0 63.4 1.0
N A:GLN217 4.0 62.9 1.0
CA A:ASN216 4.2 62.6 1.0
CA A:PRO228 4.2 54.3 1.0
CB A:PRO228 4.4 54.0 1.0
CD A:GLU218 4.4 66.4 1.0
CB A:PHE229 4.5 56.5 1.0
CG A:PHE229 4.6 57.6 1.0
C A:PRO228 4.6 54.7 1.0
CE2 A:PHE229 4.6 61.0 1.0
O A:VAL215 4.6 60.9 1.0
CB A:ASN216 4.6 62.7 1.0
C A:ASN216 4.7 62.6 1.0
N A:GLU218 4.7 63.8 1.0
CA A:PHE229 4.8 56.1 1.0
O A:HOH882 4.8 52.6 1.0

Iodine binding site 4 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 4 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I604

b:40.1
occ:0.50
 O A:PRO424 2.9 47.5 1.0
CB A:PHE239 3.8 45.1 1.0
CA A:PRO236 3.8 46.8 1.0
CG A:PHE239 4.0 44.0 1.0
CD1 A:PHE239 4.0 43.5 1.0
O A:SER235 4.1 49.0 1.0
C A:PRO424 4.1 47.4 1.0
N A:PRO236 4.1 47.9 1.0
CB A:PRO236 4.1 46.8 1.0
C A:SER235 4.2 49.0 1.0
CB A:PRO234 4.3 54.9 1.0
O A:HOH885 4.7 61.5 1.0
C A:PRO234 4.8 53.3 1.0
O A:PRO234 4.8 52.9 1.0
CA A:PRO424 4.8 46.3 1.0
CD A:PRO236 4.9 47.3 1.0
CD2 A:PHE239 4.9 42.4 1.0
N A:SER235 4.9 51.7 1.0
CE1 A:PHE239 5.0 42.5 1.0

Iodine binding site 5 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 5 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I605

b:49.0
occ:0.50
 O A:HOH871 3.4 66.2 1.0
ND2 A:ASN80 3.6 39.7 1.0
CG A:PRO145 3.8 46.5 1.0
CB A:ASN80 3.8 37.4 1.0
CG A:GLU77 3.9 42.5 1.0
CG A:ASN80 4.2 38.1 1.0
CB A:PRO145 4.3 47.2 1.0
O A:LYS146 4.6 52.8 1.0
CG A:LYS81 4.6 39.3 1.0
O A:HOH859 4.7 63.2 1.0
CE A:LYS81 4.7 45.9 1.0
CD A:GLU77 4.7 48.0 1.0
CA A:GLU77 4.8 37.4 1.0
O A:ASN147 4.8 52.7 1.0
CB A:GLU77 4.8 37.9 1.0
O A:HOH612 4.9 63.4 1.0

Iodine binding site 6 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 6 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I606

b:63.1
occ:0.50
 N A:THR560 3.5 60.7 1.0
CE A:LYS561 3.8 65.7 1.0
CA A:ILE559 3.9 60.0 1.0
NE A:ARG397 3.9 51.9 1.0
CG2 A:ILE559 4.0 60.3 1.0
O A:GLU363 4.0 61.1 1.0
NH2 A:ARG397 4.0 53.3 1.0
N A:LYS561 4.1 61.3 1.0
C A:ILE559 4.2 60.4 1.0
OG1 A:THR560 4.3 61.4 1.0
CA A:GLU363 4.3 60.8 1.0
NZ A:LYS561 4.3 66.3 1.0
CB A:GLU363 4.4 61.1 1.0
O A:HIS558 4.4 59.4 1.0
OE1 A:GLU363 4.4 67.1 1.0
CZ A:ARG397 4.4 52.4 1.0
CB A:ILE559 4.5 60.1 1.0
CA A:THR560 4.5 60.9 1.0
CE2 A:TYR365 4.5 58.1 1.0
C A:GLU363 4.6 60.8 1.0
C A:THR560 4.7 61.1 1.0
CB A:THR560 4.8 61.0 1.0
CD A:GLU363 4.9 66.0 1.0
CB A:LYS561 4.9 62.2 1.0
CD A:ARG397 4.9 48.3 1.0
CG A:GLU363 5.0 63.2 1.0
CG1 A:ILE559 5.0 60.2 1.0
N A:ILE559 5.0 59.5 1.0

Iodine binding site 7 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 7 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I607

b:61.6
occ:0.50
 CD2 A:HIS377 3.6 43.5 1.0
NE2 A:HIS377 3.6 43.0 1.0
ND1 A:HIS429 3.8 41.9 1.0
CG A:HIS429 3.9 43.2 1.0
CE1 A:HIS429 4.0 40.3 1.0
CD2 A:HIS429 4.1 41.8 1.0
NE2 A:HIS429 4.2 40.4 1.0
CB A:HIS429 4.4 43.8 1.0
CG2 A:THR378 4.5 38.0 1.0
CA A:THR378 4.9 38.0 1.0
CG A:HIS377 4.9 41.3 1.0
CE1 A:HIS377 5.0 42.2 1.0

Iodine binding site 8 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 8 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:73.8
occ:0.50
 N A:ALA566 3.5 57.7 1.0
N A:PHE567 3.5 57.4 1.0
C A:HIS565 3.7 58.3 1.0
CA A:HIS565 3.8 58.7 1.0
CB A:HIS565 3.8 59.0 1.0
CB A:PHE567 3.9 57.3 1.0
CD2 A:PHE567 3.9 55.8 1.0
CB A:ASP311 4.1 41.4 1.0
O A:HOH619 4.1 54.7 1.0
CG A:PHE567 4.2 56.7 1.0
CA A:PHE567 4.3 57.8 1.0
O A:HOH800 4.3 47.5 1.0
CG A:ASP311 4.4 44.0 1.0
CA A:ALA566 4.4 57.2 1.0
C A:ALA566 4.5 57.2 1.0
O A:HIS565 4.5 58.4 1.0
CG A:HIS565 4.8 60.2 1.0
OD1 A:ASP311 4.8 48.1 1.0
N A:GLN568 4.8 59.3 1.0
OD2 A:ASP311 4.8 44.2 1.0
CE2 A:PHE567 4.8 54.4 1.0
ND1 A:HIS565 4.8 61.1 1.0
CA A:ASP311 5.0 41.0 1.0

Iodine binding site 9 out of 9 in 3rke

Go back to Iodine Binding Sites List in 3rke
Iodine binding site 9 out of 9 in the Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 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 Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:63.9
occ:0.50
 OG1 A:THR463 3.2 43.1 1.0
N A:LYS462 3.5 42.4 1.0
N A:THR463 4.0 43.2 1.0
CA A:GLY466 4.0 39.2 1.0
CA A:PRO461 4.2 41.6 1.0
CA A:LYS462 4.3 43.1 1.0
CB A:THR463 4.3 43.5 1.0
C A:PRO461 4.4 41.8 1.0
CB A:LYS462 4.5 43.0 1.0
CG2 A:THR463 4.5 42.6 1.0
N A:GLY466 4.6 40.7 1.0
C A:LYS462 4.6 43.0 1.0
CA A:THR463 4.8 43.2 1.0
CG A:LYS462 4.8 44.3 1.0
O A:GLN460 5.0 42.4 1.0

Reference:

D.Dube, R.P.Singh, M.Sinha, A.K.Singh, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of Goat Lactoperoxidase Complexed with A Tightly Bound Inhibitor, 4-Aminophenyl-4H-Imidazole-1-Yl Methanone at 2.3 A Resolution To Be Published.
Page generated: Sun Aug 11 16:27:22 2024

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