Iodine in PDB 9ku6: Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution:
1.11.1.7;

The structure of Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution, PDB code: 9ku6 was solved by A.Maurya, P.Sharma, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.86 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.02, 80.405, 75.844, 90, 103.12, 90
R / Rfree (%)	18.6 / 23.5

The structure of Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution also contains other interesting chemical elements:

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

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution (pdb code 9ku6). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 24 binding sites of Iodine where determined in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution, PDB code: 9ku6:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:32.8 occ:0.40 C A:SCN621 0.7 32.0 0.5 S A:SCN621 1.0 30.4 0.5 N A:SCN621 1.8 32.0 0.5 N A:TRP46 3.2 34.4 1.0 O A:HOH701 3.4 38.0 1.0 N A:VAL342 3.4 29.6 1.0 CH2 A:TRP452 3.7 28.9 1.0 CB A:ASN341 3.8 35.7 1.0 CA A:ARG45 3.8 35.2 1.0 CB A:VAL342 3.9 28.3 1.0 O A:ALA44 3.9 32.7 1.0 CZ2 A:TRP452 4.0 31.2 1.0 N A:ASN341 4.0 29.2 1.0 C A:ARG45 4.0 41.2 1.0 CE A:MET446 4.0 34.6 1.0 N A:LEU47 4.1 33.9 1.0 CD A:ARG45 4.1 35.1 1.0 CG1 A:VAL342 4.1 30.4 1.0 O A:LEU47 4.1 32.4 1.0 CA A:TRP46 4.2 34.3 1.0 CA A:ASN341 4.2 32.5 1.0 CB A:TRP46 4.2 35.9 1.0 CA A:VAL342 4.2 28.9 1.0 C A:ASN341 4.2 32.9 1.0 CB A:SER340 4.6 31.9 1.0 NH1 A:ARG45 4.6 33.8 1.0 CB A:ARG45 4.6 38.1 1.0 C A:TRP46 4.7 31.9 1.0 C A:ALA44 4.7 38.6 1.0 N A:ARG45 4.8 33.2 1.0 CG A:TRP46 4.9 33.9 1.0 C A:SER340 4.9 29.6 1.0 SD A:MET446 4.9 39.3 1.0 CG A:ARG45 4.9 39.1 1.0 CZ3 A:TRP452 4.9 31.6 1.0 CG A:ASN341 5.0 37.5 1.0 OG A:SER340 5.0 31.4 1.0

Iodine binding site 2 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:53.4 occ:0.80 O A:HOH705 3.5 57.3 1.0 ND2 A:ASN80 3.5 39.3 1.0 CG A:PRO145 3.8 44.8 1.0 CB A:ASN80 3.9 37.4 1.0 CE A:LYS81 4.2 50.7 1.0 CG A:ASN80 4.2 36.5 1.0 CB A:PRO145 4.2 49.3 1.0 CG A:GLU77 4.3 51.7 1.0 CG A:LYS81 4.5 48.8 1.0 CA A:GLU77 4.7 38.0 1.0 CD A:LYS81 4.8 51.1 1.0 CD A:GLU77 4.9 59.0 1.0 NZ A:LYS81 4.9 53.9 1.0 CB A:GLU77 4.9 45.0 1.0 O A:GLU77 4.9 36.1 1.0

Iodine binding site 3 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:45.5 occ:0.60 C A:SCN619 1.2 19.7 0.6 S A:SCN619 1.4 40.8 0.6 N A:SCN619 1.9 23.4 0.6 N A:GLN217 3.6 49.5 1.0 O A:HOH702 3.7 54.3 1.0 N A:PHE229 3.8 42.3 1.0 CG A:ASN216 3.8 46.6 1.0 OD1 A:ASN216 3.8 47.1 1.0 ND2 A:ASN216 3.9 44.0 1.0 CA A:ASN216 3.9 44.9 1.0 O A:HOH997 4.0 65.1 1.0 CA A:PRO228 4.2 46.1 1.0 CD2 A:PHE229 4.2 52.7 1.0 C A:ASN216 4.3 40.9 1.0 N A:GLU218 4.5 53.2 1.0 CG A:GLU218 4.5 70.1 1.0 CB A:ASN216 4.5 44.0 1.0 CB A:PHE229 4.5 44.3 1.0 C A:PRO228 4.5 44.0 1.0 CB A:PRO228 4.5 45.2 1.0 OE1 A:GLU218 4.5 93.6 1.0 CA A:GLN217 4.6 57.7 1.0 O A:VAL215 4.6 48.9 1.0 CG A:PHE229 4.6 48.7 1.0 CB A:GLN217 4.7 56.9 1.0 CD A:GLU218 4.7 79.7 1.0 CA A:PHE229 4.7 42.8 1.0 OD1 A:ASN231 4.7 80.5 1.0 CB A:GLU218 4.9 59.5 1.0 N A:ASN216 5.0 46.8 1.0 CE2 A:PHE229 5.0 50.3 1.0 O A:PHE229 5.0 45.0 1.0

Iodine binding site 4 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I605 b:39.8 occ:0.55 C A:SCN631 0.5 20.4 0.5 S A:SCN631 1.2 25.6 0.5 N A:SCN631 1.5 20.4 0.5 NE1 A:TRP530 3.7 45.0 1.0 O A:HOH754 3.8 54.3 1.0 O A:HOH1020 3.8 53.7 1.0 CZ2 A:TRP530 3.9 52.7 1.0 CB A:PHE309 4.0 39.4 1.0 CE2 A:TRP530 4.1 50.4 1.0 N A:ARG310 4.3 42.6 1.0 CA A:ILE306 4.3 38.9 1.0 O A:HOH1094 4.4 73.7 1.0 CB A:ARG310 4.5 45.9 1.0 CG1 A:ILE306 4.6 49.3 1.0 C A:PHE309 4.6 39.5 1.0 O A:ILE306 4.6 41.9 1.0 CZ2 A:TRP529 4.6 49.2 1.0 CA A:ARG310 4.8 46.4 1.0 O A:GLN305 4.8 37.8 1.0 CA A:PHE309 4.8 38.4 1.0 CB A:ILE306 4.9 45.2 1.0 OE1 A:GLU531 4.9 54.1 1.0 CD1 A:TRP530 4.9 50.7 1.0 CG2 A:ILE306 5.0 43.3 1.0

Iodine binding site 5 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I606 b:91.8 occ:0.50 C A:SCN625 0.2 28.0 0.3 N A:SCN625 0.9 25.5 0.3 S A:SCN625 1.8 40.1 0.3 CZ A:PHE229 4.1 56.1 1.0 CE2 A:PHE229 4.1 50.3 1.0 CG2 A:ILE387 4.2 62.2 1.0 OE2 A:GLU218 4.3 86.7 1.0 CG2 A:VAL246 4.7 44.2 1.0 NZ A:LYS388 4.7 86.2 1.0 O A:GLU218 4.8 58.3 1.0 CB A:GLU218 4.8 59.5 1.0 CB A:ALA219 4.8 53.1 1.0

Iodine binding site 6 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I607 b:66.0 occ:0.46 O A:HOH1036 2.6 58.0 1.0 N A:ALA225 3.5 55.3 1.0 CD2 A:LEU224 3.8 71.0 1.0 CB A:ALA225 3.8 53.5 1.0 CG A:ARG271 4.1 42.5 1.0 NH2 A:ARG278 4.1 63.6 1.0 CA A:LEU224 4.1 61.5 1.0 CA A:ALA225 4.3 52.0 1.0 CB A:LEU224 4.3 65.9 1.0 CB A:ARG271 4.3 46.1 1.0 C A:LEU224 4.3 55.9 1.0 CD A:ARG271 4.4 44.5 1.0 O A:HOH1096 4.6 75.9 1.0 CG A:LEU224 4.6 64.1 1.0 NE A:ARG271 4.7 44.7 1.0 CA A:ARG271 4.8 47.1 1.0

Iodine binding site 7 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I608 b:59.3 occ:0.40 N A:SCN628 0.8 30.3 0.6 C A:SCN628 1.4 46.2 0.6 S A:SCN628 3.0 55.9 0.6 OG A:SER359 3.1 39.6 1.0 CB A:SER359 3.7 38.2 1.0 CB A:GLU373 3.8 43.0 1.0 O A:HOH1021 4.1 78.1 1.0 NZ A:LYS402 4.2 50.1 1.0 OE2 A:GLU373 4.2 68.3 1.0 CD2 A:LEU361 4.3 51.5 1.0 CE A:LYS402 4.3 45.0 1.0 CG A:PRO367 4.3 50.6 1.0 N A:GLU373 4.4 42.0 1.0 CB A:PRO367 4.4 50.6 1.0 CB A:ALA372 4.4 48.3 1.0 CA A:GLU373 4.5 43.1 1.0 CG A:GLU373 4.6 49.1 1.0 O A:HOH1097 4.7 57.5 1.0 C A:ALA372 4.7 44.4 1.0 CA A:PRO367 4.8 50.5 1.0 CA A:SER359 4.8 38.7 1.0 CD A:GLU373 4.9 59.4 1.0 O A:ARG360 5.0 39.7 1.0

Iodine binding site 8 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I609 b:70.3 occ:0.43 O A:HOH1029 2.7 54.6 1.0 O A:HOH1056 3.4 48.6 1.0 CB A:PRO197 3.6 45.1 1.0 CA A:PRO197 3.8 44.5 1.0 CG A:PRO197 3.8 49.0 1.0 CB A:ILE24 4.2 44.1 1.0 CG1 A:ILE24 4.3 45.8 1.0 N A:PRO197 4.6 47.0 1.0 O A:HOH900 4.7 59.0 1.0 CG2 A:ILE24 4.7 42.5 1.0 O A:PRO197 4.7 43.6 1.0 C A:PRO197 4.7 38.8 1.0 O A:HOH1039 4.8 58.2 1.0 CD A:PRO197 4.8 49.2 1.0

Iodine binding site 9 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I610 b:59.7 occ:0.40 O A:HOH969 3.2 47.9 1.0 N A:ASP87 3.2 45.3 1.0 N A:LEU86 3.3 44.4 1.0 CB A:ASP87 3.6 47.5 1.0 CB A:LEU86 4.0 48.4 1.0 CA A:LEU86 4.0 44.8 1.0 CA A:ASP87 4.0 47.9 1.0 CB A:TYR85 4.0 33.1 1.0 C A:LEU86 4.1 41.9 1.0 CE A:LYS411 4.1 43.0 1.0 C A:TYR85 4.3 42.0 1.0 CA A:TYR85 4.4 39.9 1.0 O A:ASP87 4.6 41.1 1.0 CD2 A:TYR85 4.7 32.3 1.0 C A:ASP87 4.8 44.2 1.0 NZ A:LYS411 4.8 44.3 1.0 CG A:TYR85 4.9 32.5 1.0 O A:HOH931 5.0 52.3 1.0 CG A:ASP87 5.0 51.6 1.0 CG A:LEU86 5.0 53.5 1.0

Iodine binding site 10 out of 24 in the Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 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 Lactoperoxidase with Nitric Oxide at 1.72 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I611 b:47.0 occ:0.60 I A:IOD643 2.5 62.4 0.3 NH1 A:ARG202 3.6 54.1 1.0 I A:IOD645 3.8 73.1 0.3 O A:HOH1165 3.8 52.8 1.0 CD A:ARG202 4.0 52.7 1.0 CA A:LEU199 4.1 41.8 1.0 CB A:LEU199 4.2 42.0 1.0 N A:LEU199 4.2 48.4 1.0 CD1 A:LEU199 4.3 39.0 1.0 OG A:SER198 4.5 53.6 1.0 CZ A:ARG202 4.6 51.2 1.0 C A:SER198 4.7 50.6 1.0 NE A:ARG202 4.8 53.0 1.0 CG A:LEU199 4.8 43.1 1.0 CB A:SER198 4.8 49.3 1.0 O A:HOH1179 4.9 54.6 1.0 O A:SER198 4.9 48.9 1.0

A.Maurya, P.Sharma, S.Sharma, T.P.Singh. Crystal Structure of the Complex of Lactoperoxidase with Nitric Oxide at 1.72 A Resolution To Be Published.