Iodine in PDB 2cj8: Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)

The structure of Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5), PDB code: 2cj8 was solved by M.Hothorn, K.Scheffzek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.21 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.050, 50.220, 131.380, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 27.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) (pdb code 2cj8). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 18 binding sites of Iodine where determined in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5), PDB code: 2cj8:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1151 b:23.9 occ:1.00 CE2 A:TYR120 2.2 35.9 1.0 CZ A:TYR120 2.9 35.2 1.0 OH A:TYR120 2.9 35.0 1.0 OG A:SER79 3.1 34.9 1.0 CD2 A:TYR120 3.2 36.1 1.0 CG A:GLU116 3.3 36.0 0.5 N A:CYS117 3.8 36.4 1.0 CA A:CYS117 3.9 36.6 1.0 O A:ASN75 3.9 35.4 1.0 C A:GLU116 3.9 36.2 1.0 O A:GLU116 3.9 35.5 1.0 C A:ASN75 4.0 35.1 1.0 CB A:ASN75 4.0 35.3 1.0 CB A:GLU116 4.1 36.1 0.5 CD A:GLU116 4.1 37.2 0.5 CB A:SER79 4.2 35.3 1.0 CE1 A:TYR120 4.2 37.1 1.0 N A:CYS76 4.3 35.5 1.0 CB A:GLU116 4.3 36.5 0.5 OE1 A:GLU116 4.3 33.0 0.5 CB A:CYS117 4.3 36.3 1.0 CG A:TYR120 4.4 34.9 1.0 CA A:CYS76 4.5 35.8 1.0 OE2 A:GLU116 4.6 34.1 0.5 CA A:ASN75 4.6 35.0 1.0 CA A:GLU116 4.7 36.4 0.5 OE1 A:GLU116 4.7 36.3 0.5 CA A:GLU116 4.8 36.5 0.5 CD1 A:TYR120 4.8 34.5 1.0 O A:ASP113 4.8 37.5 1.0 SG A:CYS76 4.9 37.2 1.0

Iodine binding site 2 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1152 b:17.2 occ:0.60 CE1 A:TYR120 2.4 37.1 1.0 CD1 A:TYR120 3.3 34.5 1.0 CZ A:TYR120 3.3 35.2 1.0 OH A:TYR120 3.4 35.0 1.0 OD1 A:ASN75 4.3 38.1 1.0 OE2 A:GLU116 4.5 34.1 0.5 CG A:TYR120 4.5 34.9 1.0 CE2 A:TYR120 4.6 35.9 1.0 I A:IOD1154 4.7 18.6 0.6

Iodine binding site 3 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1153 b:23.4 occ:0.95 NH1 A:ARG61 3.5 41.0 1.0 O A:HOH2008 3.5 11.2 1.0 O A:HOH2010 3.8 14.6 1.0 CA A:SER58 4.0 31.9 1.0 CB A:ALA77 4.0 36.1 1.0 CD A:ARG61 4.0 37.6 1.0 CB A:SER58 4.2 31.1 1.0 OG A:SER58 4.3 32.5 1.0 N A:SER58 4.4 31.0 1.0 NE2 A:HIS62 4.5 46.1 1.0 CZ A:ARG61 4.5 39.5 1.0 CG2 A:ILE57 4.7 32.4 1.0 NE A:ARG61 4.7 39.3 1.0 C A:ILE57 4.9 31.9 1.0

Iodine binding site 4 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1154 b:18.6 occ:0.60 N A:PRO72 3.7 36.3 1.0 CD A:PRO72 3.8 36.7 1.0 CD1 A:TYR120 3.9 34.5 1.0 C A:GLY71 3.9 37.0 1.0 CG A:PRO72 3.9 36.0 1.0 OD1 A:ASN75 4.1 38.1 1.0 CA A:PRO72 4.1 36.3 1.0 CA A:GLY71 4.2 37.5 1.0 CG A:TYR120 4.2 34.9 1.0 CB A:TYR120 4.3 35.8 1.0 O A:GLY71 4.4 37.6 1.0 CE1 A:TYR120 4.5 37.1 1.0 CB A:PRO72 4.5 36.2 1.0 O A:TYR120 4.7 35.6 1.0 I A:IOD1152 4.7 17.2 0.6

Iodine binding site 5 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1155 b:39.5 occ:0.70 CG A:GLN115 3.7 40.8 1.0 CG1 A:ILE133 3.8 39.9 1.0 CA A:GLN115 4.0 38.1 1.0 CA A:ILE133 4.1 39.5 1.0 CB A:GLU118 4.1 37.2 1.0 CG A:GLU118 4.1 36.9 1.0 CD2 A:HIS136 4.1 43.1 1.0 CB A:HIS136 4.2 38.3 1.0 CG A:HIS136 4.2 41.9 1.0 N A:ILE133 4.3 39.5 1.0 O A:ASN132 4.3 38.4 1.0 C A:ASN132 4.4 39.4 1.0 CB A:GLN115 4.4 38.1 1.0 N A:GLN115 4.5 37.5 1.0 CB A:ILE133 4.6 39.8 1.0 O A:ALA114 4.6 37.1 1.0 CB A:ASN132 4.7 40.5 1.0 C A:ALA114 4.9 36.6 1.0 CD A:GLN115 4.9 43.3 1.0 CD1 A:ILE133 5.0 40.3 1.0 NE2 A:HIS136 5.0 43.2 1.0

Iodine binding site 6 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1156 b:51.3 occ:0.60 O A:HOH2003 3.0 35.7 1.0 CA A:LEU19 3.8 35.4 1.0 N A:LEU19 3.9 35.3 1.0 O A:GLN18 3.9 35.9 1.0 C A:GLN18 3.9 35.2 1.0 CD A:LYS22 4.1 43.3 1.0 CB A:LEU19 4.1 35.6 1.0 CB A:GLN18 4.1 35.2 1.0 CD1 A:LEU19 4.2 38.2 1.0 OE1 A:GLN18 4.6 36.3 1.0 CA A:GLN18 4.7 35.5 1.0 CG A:LEU19 4.8 36.7 1.0 CB A:LYS22 4.8 41.1 1.0 OD1 A:ASN16 4.9 38.5 1.0

Iodine binding site 7 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1157 b:40.7 occ:0.40 CE2 A:TYR17 3.1 42.9 1.0 CD2 A:TYR17 3.2 42.7 1.0 CG A:GLN18 4.0 33.6 1.0 CZ A:TYR17 4.4 42.8 1.0 CD1 A:LEU21 4.4 38.7 1.0 NE2 A:GLN18 4.4 30.0 1.0 CG A:TYR17 4.6 41.5 1.0 CD A:GLN18 4.8 31.8 1.0 OH A:TYR17 4.9 43.1 1.0

Iodine binding site 8 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1158 b:30.3 occ:0.30 O A:HOH2020 3.0 24.6 1.0 OE1 A:GLU137 3.1 47.8 1.0 CA A:ALA134 3.8 39.5 1.0 CB A:ALA134 4.1 39.9 1.0 N A:ALA134 4.1 39.2 1.0 CD A:GLU137 4.1 44.4 1.0 CD2 A:LEU19 4.2 36.8 1.0 CG2 A:ILE133 4.3 38.7 1.0 I A:IOD1159 4.3 58.3 0.4 O A:HOH2003 4.3 35.7 1.0 C A:ILE133 4.4 39.5 1.0 O A:ILE133 4.4 40.2 1.0 CB A:GLU137 4.5 39.2 1.0 CD1 A:LEU19 4.6 38.2 1.0 OE2 A:GLU137 4.8 45.3 1.0 CG A:GLU137 4.8 42.5 1.0

Iodine binding site 9 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1159 b:58.3 occ:0.40 CD1 A:LEU19 3.6 38.2 1.0 CE A:LYS49 4.2 36.5 1.0 NZ A:LYS49 4.2 37.7 1.0 I A:IOD1158 4.3 30.3 0.3 CB A:ALA134 4.3 39.9 1.0 CE A:LYS22 4.4 46.4 1.0 CD1 A:LEU138 4.7 39.4 1.0 CG A:LEU19 4.9 36.7 1.0 CD2 A:LEU138 5.0 39.5 1.0

Iodine binding site 10 out of 18 in the Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5)


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 A Cell Wall Invertase Inhibitor From Tobacco (pH 9.5) within 5.0Å range: probe atom residue distance (Å) B Occ B:I1150 b:26.1 occ:1.00 CE2 B:TYR120 2.5 42.8 1.0 OH B:TYR120 2.7 38.4 1.0 CZ B:TYR120 2.9 41.1 1.0 O B:HOH2017 3.4 23.4 1.0 NZ A:LYS125 3.4 42.2 1.0 CD2 B:TYR120 3.6 41.3 1.0 CA B:CYS117 3.8 37.0 1.0 N B:CYS117 3.9 36.9 1.0 CB B:ASN75 3.9 37.4 1.0 O B:GLU116 4.0 37.1 1.0 C B:GLU116 4.1 36.9 1.0 CG B:GLU116 4.2 38.3 1.0 CE1 B:TYR120 4.2 42.0 1.0 OE2 B:GLU116 4.2 37.4 1.0 N B:CYS76 4.3 36.5 1.0 C B:ASN75 4.3 36.8 1.0 CD B:GLU116 4.3 39.8 1.0 SG B:CYS76 4.3 36.9 1.0 O B:ASN75 4.4 36.0 1.0 CB B:CYS117 4.5 36.7 1.0 CE A:LYS125 4.6 44.1 1.0 CA B:CYS76 4.7 35.8 1.0 CG B:TYR120 4.7 38.5 1.0 CA B:ASN75 4.8 37.6 1.0 O B:PRO72 4.9 37.4 1.0 CB B:GLU116 4.9 37.4 1.0 CD1 B:TYR120 5.0 40.8 1.0

M.Hothorn, K.Scheffzek. Multiple Crystal Forms of the Cell-Wall Invertase Inhibitor From Tobacco Support High Conformational Rigidity Over A Broad pH-Range Acta Crystallogr.,Sect.D V. 62 665 2006.
ISSN: ISSN 0907-4449
PubMed: 16699194
DOI: 10.1107/S0907444906011693