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Iodine in PDB 3krq: Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution

Enzymatic activity of Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution, PDB code: 3krq was solved by A.K.Singh, N.Singh, M.Sinha, G.S.Kushwaha, P.Kaur, A.Srinivasan, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.91 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.487, 81.105, 73.928, 90.00, 100.82, 90.00
R / Rfree (%) 22.6 / 24.9

Other elements in 3krq:

The structure of Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution (pdb code 3krq). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution, PDB code: 3krq:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in 3krq

Go back to Iodine Binding Sites List in 3krq
Iodine binding site 1 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:39.6
occ:1.00
 N A:TRP46 3.3 39.0 1.0
N A:VAL342 3.5 34.6 1.0
CH2 A:TRP452 3.7 38.0 1.0
CG1 A:VAL342 3.7 32.7 1.0
O A:HOH945 3.7 41.5 1.0
CZ2 A:TRP452 3.8 38.2 1.0
CB A:ASN341 3.8 38.8 1.0
CB A:VAL342 3.9 35.0 1.0
N A:ASN341 3.9 37.5 1.0
CA A:ARG45 4.0 41.2 1.0
O A:ALA44 4.0 39.8 1.0
C A:ARG45 4.1 40.8 1.0
CB A:TRP46 4.1 38.2 1.0
CA A:TRP46 4.2 38.9 1.0
N A:LEU47 4.2 39.4 1.0
CA A:ASN341 4.2 38.3 1.0
CA A:VAL342 4.3 35.6 1.0
CE A:MET446 4.3 38.8 1.0
O A:LEU47 4.3 41.2 1.0
C A:ASN341 4.3 37.4 1.0
CD A:ARG45 4.3 41.5 1.0
CB A:SER340 4.4 37.1 1.0
NH1 A:ARG45 4.7 39.9 1.0
C A:TRP46 4.7 38.8 1.0
CG A:TRP46 4.8 38.4 1.0
CB A:ARG45 4.8 41.9 1.0
C A:SER340 4.8 36.4 1.0
C A:ALA44 4.9 40.1 1.0
OG A:SER340 4.9 35.6 1.0
N A:ARG45 4.9 40.6 1.0
CZ3 A:TRP452 5.0 38.3 1.0

Iodine binding site 2 out of 7 in 3krq

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Iodine binding site 2 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I611

b:93.4
occ:1.00
 O A:HOH921 3.1 44.0 1.0
ND2 A:ASN80 3.2 44.5 1.0
O A:HOH814 3.6 60.3 1.0
CB A:ASN80 3.7 42.3 1.0
CG A:PRO145 3.7 50.1 1.0
O A:HOH1000 3.9 52.0 1.0
CG A:ASN80 4.0 44.2 1.0
O A:LYS146 4.2 58.3 1.0
CG A:GLU77 4.3 52.9 1.0
CB A:PRO145 4.4 51.0 1.0
CE A:LYS81 4.4 45.4 1.0
CG A:LYS81 4.7 45.0 1.0
CD A:LYS81 4.7 45.1 1.0
CA A:GLU77 4.8 44.7 1.0
O A:GLU77 4.9 42.5 1.0

Iodine binding site 3 out of 7 in 3krq

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Iodine binding site 3 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I612

b:84.5
occ:1.00
 N A:PHE229 3.7 56.1 1.0
OD1 A:ASN216 3.9 55.4 1.0
N A:GLN217 3.9 60.3 1.0
CG A:ASN216 4.0 56.2 1.0
CA A:ASN216 4.1 57.3 1.0
OE2 A:GLU218 4.1 76.0 1.0
CA A:PRO228 4.2 54.6 1.0
ND2 A:ASN216 4.3 56.2 1.0
CB A:PRO228 4.3 54.3 1.0
CB A:PHE229 4.3 56.0 1.0
CD2 A:PHE229 4.3 53.8 1.0
C A:PRO228 4.4 55.1 1.0
C A:ASN216 4.6 58.5 1.0
CA A:PHE229 4.6 57.6 1.0
CG A:PHE229 4.6 54.7 1.0
CB A:ASN216 4.7 56.8 1.0
N A:GLU218 4.8 63.9 1.0
O A:VAL215 4.8 55.6 1.0
CA A:GLN217 4.9 62.5 1.0

Iodine binding site 4 out of 7 in 3krq

Go back to Iodine Binding Sites List in 3krq
Iodine binding site 4 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I613

b:63.0
occ:1.00
 O A:HOH808 3.6 51.5 1.0
NE1 A:TRP530 3.8 57.3 1.0
CB A:PHE309 3.8 46.7 1.0
CZ2 A:TRP530 4.1 57.7 1.0
N A:ARG310 4.3 48.9 1.0
CE2 A:TRP530 4.3 57.8 1.0
O A:HOH841 4.3 66.0 1.0
CA A:ILE306 4.4 46.6 1.0
CB A:ARG310 4.5 51.9 1.0
CG1 A:ILE306 4.5 48.7 1.0
CZ2 A:TRP529 4.6 52.9 1.0
C A:PHE309 4.6 47.8 1.0
CA A:ARG310 4.7 50.6 1.0
O A:ILE306 4.8 46.1 1.0
CA A:PHE309 4.8 46.8 1.0
O A:GLN305 4.9 45.5 1.0
CB A:ILE306 4.9 47.5 1.0
CG A:PHE309 4.9 46.3 1.0
CD1 A:TRP530 5.0 57.4 1.0

Iodine binding site 5 out of 7 in 3krq

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Iodine binding site 5 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I614

b:82.2
occ:1.00
 O A:GLU363 3.7 61.9 1.0
N A:THR560 3.7 58.8 1.0
NE A:ARG397 3.7 50.4 1.0
CG2 A:ILE559 3.8 58.2 1.0
OG1 A:THR560 4.1 59.0 1.0
CA A:ILE559 4.1 58.1 1.0
CA A:GLU363 4.1 62.5 1.0
CE2 A:TYR365 4.1 56.8 1.0
N A:LYS561 4.2 60.4 1.0
CG A:LYS561 4.3 62.9 1.0
NH2 A:ARG397 4.4 50.6 1.0
CB A:LYS561 4.4 61.7 1.0
C A:GLU363 4.4 62.5 1.0
C A:ILE559 4.4 58.3 1.0
CD1 A:ILE559 4.5 58.9 1.0
CB A:GLU363 4.5 64.5 1.0
CZ A:ARG397 4.5 50.5 1.0
CB A:ILE559 4.5 58.3 1.0
CD A:ARG397 4.5 49.9 1.0
CA A:THR560 4.7 59.3 1.0
CD2 A:TYR365 4.7 57.4 1.0
O A:HIS558 4.8 57.4 1.0
C A:THR560 4.8 59.8 1.0
CA A:LYS561 4.9 60.4 1.0
CZ A:TYR365 5.0 57.0 1.0

Iodine binding site 6 out of 7 in 3krq

Go back to Iodine Binding Sites List in 3krq
Iodine binding site 6 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I615

b:70.2
occ:1.00
 O A:PRO424 2.7 56.3 1.0
CB A:PRO234 3.5 73.3 1.0
C A:PRO424 3.8 54.8 1.0
CB A:PHE239 3.9 53.5 1.0
CD A:PRO236 4.0 56.7 1.0
O A:PRO234 4.0 69.6 1.0
CG A:PHE239 4.1 53.9 1.0
CA A:PRO236 4.1 55.6 1.0
C A:PRO234 4.2 69.7 1.0
CG A:PRO236 4.2 56.4 1.0
CD1 A:PHE239 4.3 54.2 1.0
CA A:PRO234 4.3 72.5 1.0
N A:PRO236 4.3 57.3 1.0
O A:HOH860 4.3 55.8 1.0
O A:SER235 4.4 59.1 1.0
C A:SER235 4.4 59.8 1.0
CA A:THR425 4.4 57.7 1.0
N A:THR425 4.6 56.4 1.0
CB A:PRO236 4.7 55.7 1.0
CD2 A:PHE239 4.7 53.7 1.0
CG A:PRO234 4.7 74.1 1.0
CA A:PRO424 4.8 53.4 1.0
N A:SER235 4.9 66.1 1.0

Iodine binding site 7 out of 7 in 3krq

Go back to Iodine Binding Sites List in 3krq
Iodine binding site 7 out of 7 in the Crystal Structure of the Complex of Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A 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 Lactoperoxidase with A Potent Inhibitor Amino-Triazole at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I616

b:87.4
occ:0.50
 ND2 A:ASN95 3.5 67.7 1.0
NH2 A:ARG506 3.9 42.3 1.0
O5 A:NAG596 4.0 77.7 1.0
NH1 A:ARG96 4.0 41.8 1.0
C1 A:NAG596 4.1 75.6 1.0
NH1 A:ARG506 4.1 42.8 1.0
C2 A:NAG596 4.1 78.8 1.0
CG A:ARG504 4.1 61.9 1.0
O7 A:NAG596 4.4 81.7 1.0
CZ A:ARG506 4.4 42.7 1.0
CG A:ASN95 4.5 61.5 1.0
NH2 A:ARG96 4.5 41.7 1.0
CB A:ASN95 4.5 55.7 1.0
CZ A:ARG96 4.7 42.8 1.0
CA A:ARG504 4.8 53.2 1.0
O6 A:NAG596 4.8 81.5 1.0
CD A:ARG504 4.8 66.0 1.0

Reference:

A.K.Singh, N.Singh, A.Tiwari, M.Sinha, G.S.Kushwaha, P.Kaur, A.Srinivasan, S.Sharma, T.P.Singh. First Structural Evidence For the Mode of Diffusion of Aromatic Ligands and Ligand-Induced Closure of the Hydrophobic Channel in Heme Peroxidases J.Biol.Inorg.Chem. V. 15 1099 2010.
ISSN: ISSN 0949-8257
PubMed: 20461536
DOI: 10.1007/S00775-010-0669-3
Page generated: Fri Aug 8 14:31:50 2025

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