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Iodine in PDB 4qjq: Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution

Enzymatic activity of Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution

All present enzymatic activity of Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution, PDB code: 4qjq was solved by R.P.Singh, G.S.Kushwaha, A.K.Singh, 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) 73.51 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.947, 80.356, 75.391, 90.00, 102.81, 90.00
R / Rfree (%) 20.4 / 27.8

Other elements in 4qjq:

The structure of Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 - 13;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution (pdb code 4qjq). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 13 binding sites of Iodine where determined in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution, PDB code: 4qjq:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 1 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I607

b:50.0
occ:1.00
 N A:TRP46 3.4 40.5 1.0
N A:VAL342 3.6 36.6 1.0
O A:HOH731 3.6 48.6 1.0
CH2 A:TRP452 3.6 44.6 1.0
CB A:ASN341 3.8 45.7 1.0
CZ2 A:TRP452 3.8 46.5 1.0
CB A:VAL342 3.9 40.2 1.0
CA A:ARG45 3.9 48.5 1.0
O A:ALA44 4.0 49.5 1.0
N A:ASN341 4.0 38.9 1.0
N A:LEU47 4.0 44.5 1.0
C A:ARG45 4.1 49.4 1.0
CG1 A:VAL342 4.2 40.1 1.0
CB A:TRP46 4.2 45.0 1.0
CE A:MET446 4.2 45.9 1.0
O A:LEU47 4.2 49.7 1.0
CA A:TRP46 4.2 44.0 1.0
CA A:VAL342 4.3 38.2 1.0
CA A:ASN341 4.3 40.4 1.0
C A:ASN341 4.4 44.4 1.0
CD A:ARG45 4.4 51.0 1.0
CB A:SER340 4.6 35.1 1.0
C A:TRP46 4.7 44.2 1.0
SD A:MET446 4.8 57.7 1.0
NH1 A:ARG45 4.8 48.6 1.0
CB A:ARG45 4.8 50.2 1.0
CG A:TRP46 4.9 45.4 1.0
C A:ALA44 4.9 47.3 1.0
CZ3 A:TRP452 4.9 46.1 1.0
N A:ARG45 4.9 42.6 1.0
C A:SER340 4.9 39.6 1.0

Iodine binding site 2 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 2 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:71.7
occ:1.00
 NE1 A:TRP530 3.7 51.0 1.0
O A:HOH828 3.8 69.3 1.0
CZ2 A:TRP530 3.8 55.6 1.0
CB A:PHE309 4.0 51.7 1.0
CE2 A:TRP530 4.1 54.5 1.0
O A:HOH967 4.2 65.8 1.0
N A:ARG310 4.3 51.9 1.0
OE1 A:GLU531 4.4 76.2 1.0
CA A:ILE306 4.4 57.1 1.0
CB A:ARG310 4.5 59.7 1.0
CZ2 A:TRP529 4.5 58.3 1.0
CG1 A:ILE306 4.6 62.6 1.0
C A:PHE309 4.6 53.0 1.0
O A:GLN305 4.7 56.8 1.0
O A:ILE306 4.7 55.8 1.0
CA A:ARG310 4.8 54.2 1.0
CA A:PHE309 4.9 53.8 1.0
CB A:ILE306 4.9 60.3 1.0
CD1 A:TRP530 5.0 54.0 1.0

Iodine binding site 3 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 3 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:79.4
occ:1.00
 O A:HOH836 3.6 66.3 1.0
N A:PHE229 3.7 52.6 1.0
N A:GLN217 3.9 65.2 1.0
ND2 A:ASN216 3.9 59.6 1.0
CG A:ASN216 4.0 59.3 1.0
OD1 A:ASN216 4.1 58.7 1.0
CA A:PRO228 4.1 60.1 1.0
CG A:GLU218 4.2 91.7 1.0
CA A:ASN216 4.2 59.0 1.0
CD2 A:PHE229 4.2 65.7 1.0
CB A:PRO228 4.3 53.9 1.0
C A:PRO228 4.4 56.6 1.0
CB A:PHE229 4.5 57.4 1.0
C A:ASN216 4.5 56.6 1.0
CA A:PHE229 4.7 53.2 1.0
CG A:PHE229 4.7 60.1 1.0
CB A:ASN216 4.7 61.0 1.0
N A:GLU218 4.7 75.9 1.0
O A:PHE229 4.7 63.3 1.0
CD A:GLU218 4.7 99.1 1.0
CB A:GLN217 4.9 71.3 1.0
CA A:GLN217 4.9 70.1 1.0
O A:VAL215 4.9 68.8 1.0
OE1 A:GLU218 5.0 0.2 1.0

Iodine binding site 4 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 4 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:82.8
occ:1.00
 CG A:PRO145 3.7 53.4 1.0
ND2 A:ASN80 3.7 45.6 1.0
CB A:ASN80 4.1 43.2 1.0
CB A:PRO145 4.2 53.3 1.0
CE A:LYS81 4.3 74.4 1.0
CG A:GLU77 4.4 74.4 1.0
CG A:ASN80 4.5 42.2 1.0
CA A:GLU77 4.6 49.7 1.0
CG A:LYS81 4.6 65.2 1.0
O A:ASN147 4.6 78.2 1.0
CB A:ASN147 4.8 82.8 1.0
C A:ASN147 4.8 74.7 1.0
O A:GLU77 4.9 57.9 1.0
CB A:GLU77 4.9 64.1 1.0
CD A:GLU77 5.0 81.6 1.0

Iodine binding site 5 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 5 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I611

b:88.4
occ:1.00
 CA A:PRO236 3.7 48.5 1.0
CB A:PRO236 3.9 50.9 1.0
N A:PRO236 4.0 55.5 1.0
N A:THR425 4.1 72.5 1.0
CG A:PRO234 4.1 86.8 1.0
CB A:PHE239 4.2 58.7 1.0
CB A:PRO234 4.2 87.5 1.0
C A:SER235 4.4 63.8 1.0
CD A:PRO236 4.5 61.0 1.0
CG A:PHE239 4.5 61.6 1.0
O A:SER235 4.5 63.5 1.0
CA A:PRO424 4.6 63.9 1.0
CG A:PRO236 4.7 57.6 1.0
CD2 A:PHE239 4.7 62.8 1.0
C A:PRO234 4.8 78.2 1.0
C A:PRO424 4.9 71.6 1.0
N A:SER235 4.9 71.8 1.0
O A:PRO234 4.9 69.1 1.0
CA A:THR425 4.9 85.5 1.0

Iodine binding site 6 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 6 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I612

b:0.5
occ:1.00
 O A:HOH883 3.6 65.6 1.0
N A:ALA566 3.6 64.0 1.0
CD2 A:PHE567 3.7 58.2 1.0
CA A:HIS565 3.7 63.4 1.0
N A:PHE567 3.7 53.5 1.0
C A:HIS565 3.7 62.1 1.0
CB A:HIS565 3.8 64.6 1.0
CB A:PHE567 3.9 49.7 1.0
CB A:ASP311 4.1 64.0 1.0
CG A:PHE567 4.2 59.2 1.0
CA A:PHE567 4.4 53.3 1.0
O A:HIS565 4.4 53.3 1.0
CG A:ASP311 4.4 67.7 1.0
CE2 A:PHE567 4.6 64.9 1.0
N A:GLN568 4.6 56.2 1.0
CA A:ALA566 4.6 57.7 1.0
C A:ALA566 4.6 51.9 1.0
OD1 A:ASP311 4.7 77.7 1.0
CG A:HIS565 4.8 79.3 1.0
O A:ASP311 4.9 56.1 1.0
OD2 A:ASP311 4.9 76.2 1.0
O A:HOH900 4.9 61.5 1.0
C A:PHE567 5.0 52.9 1.0
CG A:GLN568 5.0 78.5 1.0
CA A:ASP311 5.0 60.5 1.0

Iodine binding site 7 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 7 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I617

b:0.6
occ:1.00
 N A:LYS462 3.5 50.8 1.0
OG1 A:THR463 3.6 57.0 1.0
CA A:GLY466 3.8 54.0 1.0
N A:THR463 4.1 51.8 1.0
CA A:PRO461 4.2 58.2 1.0
C A:PRO461 4.4 60.5 1.0
CA A:LYS462 4.4 58.5 1.0
CB A:LYS462 4.4 61.2 1.0
N A:GLY466 4.4 57.9 1.0
CG2 A:THR463 4.5 53.6 1.0
CB A:THR463 4.6 50.4 1.0
CG A:LYS462 4.6 65.7 1.0
C A:LYS462 4.7 58.5 1.0
CA A:THR463 4.9 57.2 1.0
CB A:PRO461 5.0 63.6 1.0
O A:GLN460 5.0 50.0 1.0

Iodine binding site 8 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 8 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I618

b:0.6
occ:1.00
 O A:HOH814 3.4 78.3 1.0
N A:ALA225 3.6 68.8 1.0
O A:HOH931 3.7 79.5 1.0
CB A:ALA225 3.9 70.4 1.0
NH1 A:ARG278 4.0 65.5 1.0
CG A:ARG271 4.0 51.1 1.0
CD2 A:LEU224 4.2 77.8 1.0
CA A:LEU224 4.3 71.1 1.0
O A:HOH827 4.3 65.0 1.0
CD A:ARG271 4.4 53.5 1.0
CA A:ALA225 4.4 64.5 1.0
CB A:ARG271 4.4 52.8 1.0
O A:HOH930 4.4 67.6 1.0
C A:LEU224 4.5 66.4 1.0
CB A:LEU224 4.5 77.8 1.0
CA A:ARG271 4.6 55.5 1.0
NH2 A:ARG278 4.8 86.4 1.0
NE A:ARG271 4.8 56.3 1.0
CZ A:ARG278 4.9 77.5 1.0
O A:ARG271 4.9 59.4 1.0

Iodine binding site 9 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 9 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I619

b:0.1
occ:1.00
 CG2 A:ILE387 4.1 72.9 1.0
CZ A:PHE229 4.2 65.4 1.0
CE2 A:PHE229 4.3 61.6 1.0
O A:GLU218 4.6 77.6 1.0
NZ A:LYS388 4.7 84.9 1.0
CB A:ALA219 4.7 72.4 1.0
CG2 A:VAL246 4.8 55.4 1.0
CB A:GLU218 4.8 78.0 1.0

Iodine binding site 10 out of 13 in 4qjq

Go back to Iodine Binding Sites List in 4qjq
Iodine binding site 10 out of 13 in the Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom 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 Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I620

b:83.2
occ:1.00
 N A:THR560 3.5 65.9 1.0
NH2 A:ARG397 3.6 64.9 1.0
CG A:LYS561 3.7 0.2 1.0
CG2 A:ILE559 3.8 67.4 1.0
N A:LYS561 3.9 69.2 1.0
CA A:ILE559 4.0 69.0 1.0
O A:GLU363 4.0 74.6 1.0
CB A:LYS561 4.2 93.8 1.0
OG1 A:THR560 4.2 63.7 1.0
OE1 A:GLU363 4.2 79.0 1.0
C A:ILE559 4.2 68.8 1.0
CE1 A:TYR365 4.4 69.8 1.0
CA A:GLU363 4.4 80.4 1.0
CB A:ILE559 4.4 72.9 1.0
CA A:THR560 4.5 65.3 1.0
CB A:GLU363 4.5 87.2 1.0
C A:THR560 4.6 65.4 1.0
CA A:LYS561 4.6 80.8 1.0
C A:GLU363 4.7 73.1 1.0
O A:HIS558 4.7 66.0 1.0
CG1 A:ILE559 4.8 74.6 1.0
O A:LYS561 4.8 81.8 1.0
CZ A:ARG397 4.8 69.6 1.0
CD A:ARG397 4.9 68.8 1.0
CB A:THR560 5.0 68.6 1.0
CD A:LYS561 5.0 0.8 1.0
OH A:TYR365 5.0 64.7 1.0

Reference:

R.P.Singh, G.S.Kushwaha, A.K.Singh, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of Goat Lactoperoxidase in Complex with Octopamine at 2.1 Angstrom Resolution To Be Published.
Page generated: Sun Aug 11 19:41:35 2024

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