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Iodine in PDB 3fnl: Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution

Enzymatic activity of Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution, PDB code: 3fnl was solved by I.A.Sheikh, G.Vikram, N.Singh, M.Sinha, A.Bhushan, S.Sharma, P.Kaur, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.479, 80.632, 78.121, 90.00, 102.75, 90.00
R / Rfree (%) 20 / 24

Other elements in 3fnl:

The structure of Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution (pdb code 3fnl). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution, PDB code: 3fnl:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in 3fnl

Go back to Iodine Binding Sites List in 3fnl
Iodine binding site 1 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I607

b:93.7
occ:1.00
 NE1 A:TRP530 3.5 35.8 1.0
CB A:PHE309 3.7 28.2 1.0
CZ2 A:TRP530 3.8 34.8 1.0
OE1 A:GLU531 4.0 40.7 1.0
CE2 A:TRP530 4.0 35.6 1.0
CZ2 A:TRP529 4.2 34.5 1.0
N A:ARG310 4.3 29.8 1.0
C A:PHE309 4.4 29.5 1.0
CD A:GLU531 4.5 40.9 1.0
CA A:PHE309 4.6 28.8 1.0
CA A:ILE306 4.7 28.7 1.0
CD1 A:TRP530 4.7 36.2 1.0
CG A:PHE309 4.7 28.0 1.0
CB A:ARG310 4.7 30.4 1.0
O A:ILE306 4.8 28.3 1.0
O A:GLN305 4.8 29.2 1.0
OE2 A:GLU531 4.9 41.6 1.0
CA A:ARG310 4.9 30.4 1.0
O A:PHE309 4.9 29.4 1.0

Iodine binding site 2 out of 8 in 3fnl

Go back to Iodine Binding Sites List in 3fnl
Iodine binding site 2 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:86.9
occ:1.00
 ND2 A:ASN80 3.2 28.3 1.0
CB A:ASN80 3.8 29.9 1.0
CG A:PRO145 3.8 36.7 1.0
CG A:ASN80 4.0 30.2 1.0
O A:LYS146 4.0 41.1 1.0
CB A:PRO145 4.1 36.7 1.0
CE A:LYS81 4.1 37.9 1.0
CG A:GLU77 4.1 34.4 1.0
CD A:LYS81 4.3 36.0 1.0
CD A:GLU77 4.8 38.1 1.0
CA A:GLU77 4.8 31.5 1.0
CB A:GLU77 4.8 31.6 1.0
O A:ASN147 4.9 40.5 1.0
C A:ASN147 5.0 40.4 1.0
OE2 A:GLU77 5.0 39.0 1.0

Iodine binding site 3 out of 8 in 3fnl

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Iodine binding site 3 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:85.5
occ:0.50
 N A:PHE567 3.2 37.4 1.0
N A:ALA566 3.4 39.5 1.0
CB A:PHE567 3.5 37.1 1.0
C A:HIS565 3.6 40.7 1.0
CA A:HIS565 3.6 41.1 1.0
CD2 A:PHE567 3.6 38.3 1.0
CB A:HIS565 3.6 41.3 1.0
CA A:PHE567 3.9 37.2 1.0
CG A:PHE567 4.0 37.8 1.0
O A:HOH834 4.1 35.5 1.0
N A:GLN568 4.2 36.5 1.0
C A:ALA566 4.3 38.0 1.0
O A:HIS565 4.4 41.3 1.0
CA A:ALA566 4.4 38.5 1.0
C A:PHE567 4.5 36.7 1.0
CB A:ASP311 4.6 30.9 1.0
O A:HOH836 4.7 44.5 1.0
CE2 A:PHE567 4.8 37.2 1.0
CG A:HIS565 4.8 43.3 1.0
O A:ASP311 4.9 31.9 1.0
CG A:GLN568 5.0 38.2 1.0
ND1 A:HIS565 5.0 44.5 1.0

Iodine binding site 4 out of 8 in 3fnl

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Iodine binding site 4 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:72.9
occ:1.00
 NH2 A:ARG397 3.4 34.0 1.0
NE A:ARG397 3.5 33.9 1.0
O A:GLU363 3.5 47.0 1.0
CG2 A:ILE559 3.8 38.0 1.0
N A:THR560 3.8 40.4 1.0
CZ A:ARG397 3.9 34.8 1.0
CA A:ILE559 4.0 39.2 1.0
OG1 A:THR560 4.1 41.5 1.0
CA A:GLU363 4.2 46.6 1.0
C A:GLU363 4.3 46.9 1.0
CE2 A:TYR365 4.3 48.1 1.0
CB A:GLU363 4.5 47.0 1.0
CB A:ILE559 4.5 38.8 1.0
C A:ILE559 4.5 39.8 1.0
N A:LYS561 4.5 41.8 1.0
O A:HOH800 4.5 62.6 1.0
CB A:LYS561 4.6 42.4 1.0
CD A:ARG397 4.6 33.3 1.0
O A:HIS558 4.7 39.8 1.0
CG A:GLU363 4.9 48.2 1.0
CA A:THR560 4.9 41.1 1.0
CD1 A:ILE559 4.9 38.1 1.0
CD2 A:TYR365 4.9 48.2 1.0
OH A:TYR365 5.0 47.9 1.0
O A:LYS561 5.0 42.0 1.0

Iodine binding site 5 out of 8 in 3fnl

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Iodine binding site 5 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I611

b:30.7
occ:1.00
 O A:HOH690 3.4 27.2 1.0
N A:TRP46 3.4 24.9 1.0
N A:VAL342 3.6 25.9 1.0
CH2 A:TRP452 3.7 24.1 1.0
CB A:ASN341 3.8 25.5 1.0
CA A:ARG45 3.9 25.0 1.0
CG1 A:VAL342 3.9 26.0 1.0
CZ2 A:TRP452 3.9 24.1 1.0
CB A:VAL342 4.0 24.9 1.0
N A:ASN341 4.0 25.2 1.0
CE A:MET446 4.0 27.9 1.0
O A:ALA44 4.1 24.7 1.0
N A:LEU47 4.1 24.8 1.0
C A:ARG45 4.1 25.0 1.0
O A:LEU47 4.2 25.6 1.0
CA A:ASN341 4.3 25.4 1.0
CA A:TRP46 4.4 24.9 1.0
C A:ASN341 4.4 25.7 1.0
CA A:VAL342 4.4 25.4 1.0
CB A:TRP46 4.4 24.4 1.0
CD A:ARG45 4.4 26.3 1.0
CB A:SER340 4.7 23.8 1.0
CB A:ARG45 4.7 25.0 1.0
C A:TRP46 4.7 25.2 1.0
CZ3 A:TRP452 4.9 24.0 1.0
SD A:MET446 4.9 28.2 1.0
C A:ALA44 4.9 25.0 1.0
N A:ARG45 4.9 25.0 1.0
NH1 A:ARG45 4.9 26.6 1.0
C A:SER340 4.9 24.6 1.0
CG A:ARG45 5.0 25.8 1.0
CG A:TRP46 5.0 24.5 1.0

Iodine binding site 6 out of 8 in 3fnl

Go back to Iodine Binding Sites List in 3fnl
Iodine binding site 6 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I612

b:59.8
occ:1.00
 OG1 A:THR463 3.2 34.9 1.0
N A:LYS462 3.3 34.9 1.0
N A:THR463 3.7 35.8 1.0
CA A:GLY466 4.0 35.1 1.0
CA A:PRO461 4.1 34.1 1.0
CA A:LYS462 4.2 35.4 1.0
C A:PRO461 4.2 34.6 1.0
CB A:THR463 4.2 35.8 1.0
CB A:LYS462 4.3 35.8 1.0
CG2 A:THR463 4.4 35.4 1.0
C A:LYS462 4.4 35.7 1.0
N A:GLY466 4.5 35.7 1.0
CA A:THR463 4.6 35.7 1.0
CB A:PRO461 4.8 34.0 1.0
CG A:LYS462 4.9 36.9 1.0
O A:HOH789 4.9 40.1 1.0
O A:THR463 4.9 36.2 1.0
O A:GLN460 5.0 33.4 1.0

Iodine binding site 7 out of 8 in 3fnl

Go back to Iodine Binding Sites List in 3fnl
Iodine binding site 7 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I613

b:72.2
occ:1.00
 N A:PHE229 3.5 40.4 1.0
O A:HOH778 3.5 45.6 1.0
OE1 A:GLU218 3.8 50.2 1.0
N A:GLN217 3.8 43.4 1.0
CG A:ASN216 3.9 42.6 1.0
ND2 A:ASN216 3.9 43.2 1.0
CA A:ASN216 3.9 42.2 1.0
OD1 A:ASN216 4.0 44.3 1.0
CA A:PRO228 4.1 38.8 1.0
CB A:PHE229 4.3 41.6 1.0
C A:PRO228 4.3 39.6 1.0
CD2 A:PHE229 4.3 41.9 1.0
CB A:PRO228 4.3 39.0 1.0
CA A:PHE229 4.4 41.9 1.0
CB A:ASN216 4.5 42.1 1.0
C A:ASN216 4.5 42.6 1.0
CG A:PHE229 4.6 42.0 1.0
O A:PHE229 4.7 43.3 1.0
N A:GLU218 4.8 44.9 1.0
CA A:GLN217 4.9 44.2 1.0
N A:ASN216 4.9 41.9 1.0
O A:VAL215 4.9 41.7 1.0

Iodine binding site 8 out of 8 in 3fnl

Go back to Iodine Binding Sites List in 3fnl
Iodine binding site 8 out of 8 in the Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 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 Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I614

b:68.0
occ:0.50
 NH2 A:ARG504 3.5 48.1 1.0
NE A:ARG504 3.7 47.3 1.0
NH1 A:ARG96 3.8 34.7 1.0
NH2 A:ARG96 3.9 33.9 1.0
CZ A:ARG504 4.0 48.4 1.0
O7 A:NAG596 4.1 65.5 1.0
ND2 A:ASN95 4.1 49.6 1.0
CA A:ARG504 4.1 34.9 1.0
NH1 A:ARG506 4.2 30.8 1.0
NH2 A:ARG506 4.3 30.3 1.0
CZ A:ARG96 4.3 34.3 1.0
O A:ARG504 4.4 34.1 1.0
C A:ARG504 4.5 34.1 1.0
O5 A:NAG596 4.5 63.1 1.0
CB A:ARG504 4.5 35.2 1.0
C2 A:NAG596 4.5 64.7 1.0
CZ A:ARG506 4.7 30.2 1.0
C1 A:NAG596 4.7 59.3 1.0
CD A:ARG504 4.8 43.8 1.0

Reference:

I.A.Sheikh, G.Vikram, N.Singh, M.Sinha, A.Bhushan, S.Sharma, P.Kaur, T.P.Singh. Crystal Structure of the Complex of Buffalo Lactoperoxidase with Salicylhydroxamic Acid at 2.48 A Resolution To Be Published.
Page generated: Sun Aug 11 15:11:35 2024

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