Iodine in PDB 1gwa: Triiodide Derivative of Porcine Pancreas Elastase

All present enzymatic activity of Triiodide Derivative of Porcine Pancreas Elastase:
3.4.21.36;

The structure of Triiodide Derivative of Porcine Pancreas Elastase, PDB code: 1gwa was solved by G.Evans, G.Bricogne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.68 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.574, 57.899, 74.761, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.5

The structure of Triiodide Derivative of Porcine Pancreas Elastase also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Iodine atom in the Triiodide Derivative of Porcine Pancreas Elastase (pdb code 1gwa). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 23 binding sites of Iodine where determined in the Triiodide Derivative of Porcine Pancreas Elastase, PDB code: 1gwa:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1248 b:16.9 occ:0.87 I A:IOD1249 2.6 27.9 0.8 OG A:SER195 3.6 22.2 1.0 CG2 A:THR213 3.7 6.5 1.0 O A:CYS191 3.9 9.9 1.0 C A:CYS191 4.1 10.2 1.0 CG1 A:VAL216 4.1 8.6 1.0 N A:SER195 4.1 6.0 1.0 N A:CYS191 4.2 6.2 1.0 CA A:PHE215 4.3 5.2 1.0 CA A:CYS191 4.4 6.5 1.0 C A:PHE215 4.4 8.3 1.0 N A:GLN192 4.4 6.1 1.0 CA A:SER195 4.5 6.2 1.0 C A:GLY190 4.5 7.9 1.0 N A:PHE215 4.6 5.5 1.0 O A:SER214 4.6 8.9 1.0 N A:VAL216 4.6 4.9 1.0 CB A:ASP194 4.6 5.0 1.0 C A:SER214 4.6 8.6 1.0 CB A:SER195 4.7 9.7 1.0 CG2 A:VAL216 4.7 8.8 1.0 CA A:GLN192 4.8 5.4 1.0 O A:PHE215 4.8 7.8 1.0 C A:ASP194 4.9 7.7 1.0 CA A:GLY190 4.9 5.0 1.0 CB A:VAL216 4.9 8.6 1.0 O A:HOH2149 5.0 19.3 1.0

Iodine binding site 2 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1249 b:27.9 occ:0.84 I A:IOD1248 2.6 16.9 0.9 I A:IOD1250 3.3 54.1 0.5 NE2 A:GLN192 3.5 2.9 1.0 I A:IOD1251 3.6 59.6 0.6 OG A:SER195 3.6 22.2 1.0 O A:HOH2159 3.9 15.9 1.0 CD A:GLN192 3.9 24.7 1.0 CG A:GLN192 4.0 21.3 1.0 CA A:GLN192 4.1 5.4 1.0 N A:GLN192 4.2 6.1 1.0 O A:HOH2149 4.2 19.3 1.0 CG2 A:VAL216 4.3 8.8 1.0 CA A:PHE215 4.5 5.2 1.0 O A:SER214 4.5 8.9 1.0 N A:VAL216 4.6 4.9 1.0 C A:CYS191 4.6 10.2 1.0 CB A:GLN192 4.7 6.8 1.0 OE1 A:GLN192 4.7 24.4 1.0 O A:CYS191 4.9 9.9 1.0 C A:PHE215 4.9 8.3 1.0 CB A:SER195 4.9 9.7 1.0

Iodine binding site 3 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1250 b:54.1 occ:0.50 I A:IOD1249 3.3 27.9 0.8 O A:HOH2159 3.4 15.9 1.0 NE2 A:GLN192 3.5 2.9 1.0 I A:IOD1251 3.9 59.6 0.6 O A:VAL216 4.0 10.2 1.0 N A:VAL216 4.1 4.9 1.0 CG2 A:VAL216 4.2 8.8 1.0 CB A:PHE215 4.3 6.4 1.0 CA A:PHE215 4.5 5.2 1.0 O A:HOH2161 4.6 15.1 1.0 CD A:GLN192 4.6 24.7 1.0 C A:VAL216 4.7 10.3 1.0 C A:PHE215 4.9 8.3 1.0 CA A:VAL216 4.9 5.2 1.0 O A:HOH2160 5.0 28.8 1.0

Iodine binding site 4 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1251 b:59.6 occ:0.60 O A:HOH2159 3.5 15.9 1.0 I A:IOD1249 3.6 27.9 0.8 I A:IOD1250 3.9 54.1 0.5 NE2 A:HIS57 4.0 17.8 1.0 O A:HOH2149 4.1 19.3 1.0 CD2 A:HIS57 4.3 18.0 1.0 CG A:GLN192 4.3 21.3 1.0 OG A:SER195 4.4 22.2 1.0 O A:HOH2021 4.6 13.1 1.0 NE2 A:GLN192 4.7 2.9 1.0 O A:HOH2027 4.7 27.8 1.0 CE1 A:HIS57 4.9 17.4 1.0

Iodine binding site 5 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1252 b:22.2 occ:0.31 I A:IOD1265 2.8 47.4 0.4 I A:IOD1253 2.8 31.8 0.4 O A:HOH2078 3.4 28.9 1.0 N A:SER116 3.7 13.8 1.0 CA A:SER116 3.9 13.1 1.0 C A:ASN115 3.9 17.2 1.0 O A:ASN115 4.1 16.6 1.0 OE1 A:GLN119 4.1 24.3 1.0 CB A:SER116 4.2 16.8 1.0 CA A:ASN115 4.5 14.2 1.0 CD A:GLN119 4.6 31.5 1.0

Iodine binding site 6 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1253 b:31.8 occ:0.43 I A:IOD1252 2.8 22.2 0.3 CD A:GLN119 3.8 31.5 1.0 CG A:GLN119 4.1 17.0 1.0 O A:HOH2013 4.1 22.6 1.0 NE2 A:GLN119 4.2 25.5 1.0 OE1 A:GLN119 4.2 24.3 1.0 CA A:SER116 4.2 13.1 1.0 O A:HOH2010 4.3 39.4 1.0 CB A:SER116 4.6 16.8 1.0 O A:ASN115 4.7 16.6 1.0 O A:SER116 4.8 15.3 1.0 N A:SER116 4.9 13.8 1.0 C A:SER116 5.0 15.6 1.0

Iodine binding site 7 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1254 b:29.9 occ:0.35 I A:IOD1266 2.8 26.2 0.2 I A:IOD1267 2.9 54.4 0.4 CD2 A:LEU218 3.6 27.9 1.0 NH2 A:ARG217A 3.9 23.2 1.0 O A:HOH2164 4.2 29.5 1.0 N A:LEU218 4.3 16.1 1.0 CG A:LEU218 4.3 24.1 1.0 CB A:ARG217A 4.3 15.1 1.0 CA A:LEU218 4.4 16.9 1.0 C A:ARG217A 4.4 19.1 1.0 O A:ARG217A 4.6 19.4 1.0 CZ A:ARG217A 4.6 44.2 1.0 CB A:LEU218 4.7 17.8 1.0 NH1 A:ARG217A 4.9 27.6 1.0

Iodine binding site 8 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1255 b:23.2 occ:0.30 OG A:SER244 2.6 45.4 1.0 I A:IOD1256 2.9 10.4 0.1 CB A:SER244 3.1 33.9 1.0 O A:ASN240 3.7 15.3 1.0 O A:HOH2178 4.0 21.9 1.0 C A:ASN240 4.2 15.5 1.0 CA A:SER244 4.5 29.5 1.0 CA A:VAL241 4.6 10.5 1.0 N A:VAL241 4.7 11.2 1.0 N A:SER244 4.8 28.6 1.0 CB A:ASN240 4.9 12.3 1.0

Iodine binding site 9 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1256 b:10.4 occ:0.13 I A:IOD1257 2.6 29.7 0.2 OG A:SER244 2.7 45.4 1.0 I A:IOD1255 2.9 23.2 0.3 ND2 A:ASN245 3.1 35.0 1.0 CB A:SER244 3.7 33.9 1.0 CG A:ASN245 4.1 49.2 1.0 OD1 A:ASN245 4.4 45.8 1.0 O A:VAL241 4.4 14.3 1.0 CA A:VAL241 4.4 10.5 1.0 O A:SER244 4.7 35.3 1.0 C A:SER244 4.8 35.0 1.0 CG1 A:VAL241 4.8 13.2 1.0 CA A:SER244 4.8 29.5 1.0 CG2 A:VAL241 4.9 13.3 1.0 C A:VAL241 4.9 14.8 1.0 O A:ASN240 4.9 15.3 1.0 CB A:VAL241 5.0 13.6 1.0

Iodine binding site 10 out of 23 in the Triiodide Derivative of Porcine Pancreas Elastase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Triiodide Derivative of Porcine Pancreas Elastase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1257 b:29.7 occ:0.25 I A:IOD1256 2.6 10.4 0.1 ND2 A:ASN245 3.1 35.0 1.0 CE A:LYS87 3.6 31.5 1.0 OD1 A:ASN245 3.6 45.8 1.0 NZ A:LYS87 3.7 40.1 1.0 CG A:ASN245 3.8 49.2 1.0 CG2 A:VAL89 3.8 12.8 1.0 CG1 A:VAL89 4.1 13.2 1.0 CB A:VAL89 4.6 13.2 1.0 O A:HOH2059 4.7 20.6 1.0 CD A:LYS87 4.9 20.9 1.0 OG A:SER244 4.9 45.4 1.0

G.Evans, G.Bricogne. Triiodide Derivatization and Combinatorial Counter-Ion Replacement: Two Methods For Enhancing Phasing Signal Using Laboratory Cu Kalpha X-Ray Equipment Acta Crystallogr.,Sect.D V. 58 976 2002.
ISSN: ISSN 0907-4449
PubMed: 12037300
DOI: 10.1107/S0907444902005486