Iodine in PDB 4yx9: Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol

The structure of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol, PDB code: 4yx9 was solved by C.D.Bahl, D.R.Madden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.23 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	169.628, 84.016, 89.522, 90.00, 100.48, 90.00
R / Rfree (%)	16.4 / 19.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol (pdb code 4yx9). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 12 binding sites of Iodine where determined in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol, PDB code: 4yx9:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:17.0 occ:0.46 I1 A:4HY401 0.0 17.0 0.5 C5 A:4HY401 2.2 11.9 0.5 CZ A:PHE164 2.8 19.8 0.5 CE2 A:PHE164 2.9 20.1 0.5 C7 A:4HY401 3.1 14.6 0.5 C3 A:4HY401 3.1 17.2 0.5 O2 A:4HY401 3.1 16.9 0.5 C2 A:4HY401 3.3 17.4 0.5 SD A:MET272 3.5 30.5 1.0 C12 A:4HY401 3.6 16.4 0.5 CD A:PRO155 3.7 11.9 1.0 CZ A:PHE164 3.7 21.3 0.5 CG A:MET272 3.9 15.8 1.0 CD2 A:PHE275 3.9 16.6 1.0 CE1 A:PHE164 3.9 21.6 0.5 C4 A:4HY401 4.0 19.7 0.5 CE2 A:PHE164 4.0 20.8 0.5 CG A:PRO155 4.1 15.6 1.0 CD2 A:PHE164 4.2 18.2 0.5 CE A:MET272 4.2 20.8 1.0 CE2 A:PHE275 4.2 13.4 1.0 CB A:MET272 4.2 7.3 1.0 CE1 A:PHE164 4.3 22.8 0.5 CB A:PRO155 4.4 12.5 1.0 C9 A:4HY401 4.4 18.1 0.5 C1 A:4HY401 4.4 20.2 0.5 CG A:PHE275 4.4 14.3 1.0 N A:PRO155 4.4 6.6 1.0 C10 A:4HY401 4.5 16.4 0.5 CD2 A:PHE164 4.8 21.2 0.5 C6 A:4HY401 4.8 20.1 0.5 CZ A:PHE275 4.8 14.6 1.0 CB A:PHE275 4.9 13.1 1.0 C11 A:4HY401 4.9 20.3 0.5 CD1 A:PHE164 4.9 20.4 0.5 CA A:PRO155 4.9 8.2 1.0 CD1 A:LEU174 5.0 25.9 0.6

Iodine binding site 2 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:12.8 occ:0.46 I2 A:4HY401 0.0 12.8 0.5 C6 A:4HY401 2.1 20.1 0.5 C4 A:4HY401 3.0 19.7 0.5 C8 A:4HY401 3.0 21.5 0.5 O1 A:4HY401 3.2 23.6 0.5 CE1 A:HIS177 3.8 7.8 1.0 O A:LEU174 3.9 16.1 1.0 CE A:MET272 3.9 20.8 1.0 CD2 A:HIS207 3.9 11.7 1.0 NE2 A:HIS207 4.0 10.7 1.0 O A:HOH519 4.1 21.6 1.0 O A:HOH632 4.2 25.3 1.0 NE2 A:HIS177 4.2 7.1 1.0 C10 A:4HY401 4.3 16.4 0.5 C2 A:4HY401 4.3 17.4 0.5 CE1 A:HIS297 4.4 7.3 1.0 ND1 A:HIS297 4.5 7.8 1.0 OD2 A:ASP129 4.5 10.2 1.0 C A:LEU174 4.8 18.7 1.0 NE2 A:HIS297 4.8 8.5 1.0 CG1 A:VAL175 4.8 24.9 1.0 C12 A:4HY401 4.9 16.4 0.5 CG A:HIS207 4.9 9.2 1.0 ND1 A:HIS177 4.9 8.6 1.0 CG A:HIS297 4.9 5.7 1.0

Iodine binding site 3 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:26.3 occ:0.46 I3 A:4HY401 0.0 26.3 0.5 C9 A:4HY401 2.1 18.1 0.5 C11 A:4HY401 3.0 20.3 0.5 C7 A:4HY401 3.1 14.6 0.5 CB A:LEU174 3.2 26.2 0.6 CD2 A:PHE164 3.4 18.2 0.5 O2 A:4HY401 3.4 16.9 0.5 N A:LEU174 3.6 20.1 1.0 CG A:LEU174 3.6 26.8 0.6 CA A:LEU174 3.9 26.1 0.6 CD1 A:LEU174 3.9 25.9 0.6 CD A:PRO165 3.9 13.8 1.0 CB A:LEU174 3.9 27.7 0.4 CG2 A:VAL175 4.0 28.0 1.0 N A:VAL175 4.1 16.4 1.0 CA A:LEU174 4.1 26.4 0.4 C2 A:4HY401 4.2 17.4 0.5 CE2 A:PHE164 4.2 20.1 0.5 CG A:PRO165 4.2 14.5 1.0 CB A:PHE164 4.3 15.4 0.5 CB A:PHE164 4.3 14.6 0.5 CG A:PHE164 4.3 18.8 0.5 O A:HOH774 4.3 31.3 1.0 C1 A:4HY401 4.3 20.2 0.5 O A:PRO165 4.4 8.3 1.0 C5 A:4HY401 4.4 11.9 0.5 CB A:SER173 4.5 21.4 1.0 C A:LEU174 4.5 18.7 1.0 C12 A:4HY401 4.5 16.4 0.5 N A:PRO165 4.5 14.0 1.0 OG A:SER173 4.6 20.4 1.0 C A:SER173 4.7 18.2 1.0 CG A:PHE164 4.8 19.2 0.5 CG A:LEU174 4.8 26.5 0.4 CB A:VAL175 4.9 23.3 1.0 CA A:PHE164 4.9 14.3 0.5 C3 A:4HY401 4.9 17.2 0.5 CA A:SER173 4.9 18.9 1.0 CA A:PHE164 4.9 14.4 0.5 CG1 A:VAL175 5.0 24.9 1.0

Iodine binding site 4 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:20.9 occ:0.66 I1 B:4HY401 0.0 20.9 0.7 C5 B:4HY401 2.2 14.1 0.7 C3 B:4HY401 3.1 13.3 0.7 C7 B:4HY401 3.1 9.8 0.7 O2 B:4HY401 3.2 12.3 0.7 CG2 B:VAL175 3.9 23.4 1.0 CD B:PRO165 4.0 15.8 1.0 CG1 B:VAL175 4.0 26.6 1.0 C2 B:4HY401 4.0 13.2 0.7 CB B:PHE164 4.1 9.8 1.0 C12 B:4HY401 4.2 10.4 0.7 O B:HOH725 4.3 43.3 1.0 C9 B:4HY401 4.3 6.6 0.7 C1 B:4HY401 4.4 15.3 0.7 CG B:PHE164 4.5 13.6 1.0 CG B:PRO165 4.5 21.3 1.0 CB B:VAL175 4.6 22.0 1.0 CA B:PHE164 4.6 7.7 1.0 N B:PRO165 4.7 12.8 1.0 CD1 B:PHE164 4.7 20.2 1.0 C11 B:4HY401 4.9 11.7 0.7 O B:PRO165 4.9 9.2 1.0 CB B:LEU174 4.9 15.9 1.0

Iodine binding site 5 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:11.9 occ:0.66 I2 B:4HY401 0.0 11.9 0.7 C6 B:4HY401 2.1 9.2 0.7 C8 B:4HY401 3.0 11.2 0.7 C4 B:4HY401 3.1 8.7 0.7 O1 B:4HY401 3.1 12.0 0.7 CE B:MET272 3.8 22.1 1.0 CD2 B:HIS207 3.9 8.0 1.0 CE1 B:HIS177 3.9 9.5 1.0 O B:HOH642 4.0 17.0 1.0 O B:LEU174 4.1 9.9 1.0 NE2 B:HIS207 4.1 8.0 1.0 CE1 B:HIS297 4.3 7.6 1.0 C10 B:4HY401 4.3 7.4 0.7 NE2 B:HIS177 4.3 7.8 1.0 O B:HOH687 4.3 24.8 1.0 C2 B:4HY401 4.4 13.2 0.7 ND1 B:HIS297 4.5 7.2 1.0 NE2 B:HIS297 4.6 9.0 1.0 OD2 B:ASP129 4.8 14.3 1.0 C12 B:4HY401 4.9 10.4 0.7 CG B:HIS207 4.9 7.9 1.0 CG B:HIS297 4.9 6.6 1.0 CD2 B:HIS297 5.0 8.8 1.0

Iodine binding site 6 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:15.0 occ:0.66 I3 B:4HY401 0.0 15.0 0.7 C9 B:4HY401 2.1 6.6 0.7 C7 B:4HY401 3.0 9.8 0.7 C11 B:4HY401 3.0 11.7 0.7 O2 B:4HY401 3.2 12.3 0.7 C2 B:4HY401 3.5 13.2 0.7 SD B:MET272 3.5 17.5 1.0 CG B:MET272 3.7 12.9 1.0 CD2 B:PHE275 3.8 11.7 1.0 CZ B:PHE164 3.8 14.4 1.0 CE B:MET272 3.9 22.1 1.0 C12 B:4HY401 4.0 10.4 0.7 C4 B:4HY401 4.0 8.7 0.7 CE2 B:PHE275 4.1 12.1 1.0 CB B:MET272 4.1 8.7 1.0 CE2 B:PHE164 4.1 12.6 1.0 CG B:PHE275 4.1 11.3 1.0 CD B:PRO155 4.2 10.2 1.0 C5 B:4HY401 4.3 14.1 0.7 C1 B:4HY401 4.4 15.3 0.7 CE1 B:PHE164 4.4 21.0 1.0 CG B:PRO155 4.5 10.2 1.0 CB B:PHE275 4.6 12.2 1.0 CB B:PRO155 4.6 10.3 1.0 CZ B:PHE275 4.7 11.4 1.0 N B:PRO155 4.7 8.1 1.0 CD1 B:PHE275 4.7 11.5 1.0 C10 B:4HY401 4.8 7.4 0.7 C3 B:4HY401 4.8 13.3 0.7 C6 B:4HY401 4.9 9.2 0.7 CA B:MET272 4.9 12.9 1.0 CD2 B:PHE164 5.0 14.4 1.0 CE1 B:PHE275 5.0 13.6 1.0

Iodine binding site 7 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ C:I401 b:30.5 occ:0.48 I1 C:4HY401 0.0 30.5 0.5 C5 C:4HY401 2.2 25.5 0.5 C3 C:4HY401 3.1 28.6 0.5 C7 C:4HY401 3.2 21.2 0.5 CB C:LEU174 3.2 28.9 0.7 CD1 C:PHE164 3.3 19.6 0.5 O2 C:4HY401 3.4 19.2 0.5 N C:LEU174 3.7 19.3 1.0 CG C:LEU174 3.8 28.3 0.7 CB C:LEU174 3.9 29.8 0.3 CA C:LEU174 3.9 29.0 0.7 CD C:PRO165 3.9 12.0 1.0 CG2 C:VAL175 4.1 27.2 1.0 CD1 C:LEU174 4.1 26.3 0.7 CE1 C:PHE164 4.1 23.7 0.5 N C:VAL175 4.1 16.6 1.0 CA C:LEU174 4.1 27.5 0.3 C2 C:4HY401 4.1 18.8 0.5 CG C:PRO165 4.2 14.2 1.0 CB C:PHE164 4.2 14.6 0.5 CG C:PHE164 4.2 17.3 0.5 CB C:PHE164 4.2 15.1 0.5 O C:HOH788 4.3 34.9 1.0 C1 C:4HY401 4.4 27.9 0.5 O C:PRO165 4.4 10.0 1.0 C9 C:4HY401 4.5 19.7 0.5 C12 C:4HY401 4.5 19.5 0.5 C C:LEU174 4.6 20.8 1.0 N C:PRO165 4.6 13.5 1.0 CG C:LEU174 4.6 29.1 0.3 CB C:SER173 4.6 22.2 1.0 CG C:PHE164 4.7 17.2 0.5 OG C:SER173 4.7 18.2 1.0 C C:SER173 4.8 19.5 1.0 CA C:PHE164 4.8 14.6 0.5 CA C:PHE164 4.9 13.8 0.5 CB C:VAL175 4.9 22.2 1.0 C11 C:4HY401 5.0 25.1 0.5 CG1 C:VAL175 5.0 21.2 1.0

Iodine binding site 8 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ C:I401 b:15.4 occ:0.48 I2 C:4HY401 0.0 15.4 0.5 C6 C:4HY401 2.1 20.4 0.5 C4 C:4HY401 3.0 19.2 0.5 C8 C:4HY401 3.0 23.9 0.5 O1 C:4HY401 3.3 25.1 0.5 CE1 C:HIS177 3.8 9.4 1.0 O C:LEU174 3.9 14.4 1.0 CE C:MET272 3.9 22.9 1.0 CD2 C:HIS207 4.0 12.8 1.0 O C:HOH644 4.1 31.9 1.0 O C:HOH534 4.1 27.2 1.0 NE2 C:HIS207 4.1 13.1 1.0 O C:HOH640 4.2 26.9 1.0 NE2 C:HIS177 4.2 9.6 1.0 C2 C:4HY401 4.3 18.8 0.5 C10 C:4HY401 4.3 20.4 0.5 CE1 C:HIS297 4.4 6.7 1.0 ND1 C:HIS297 4.5 8.5 1.0 OD2 C:ASP129 4.5 11.5 1.0 CG1 C:VAL175 4.8 21.2 1.0 C C:LEU174 4.8 20.8 1.0 NE2 C:HIS297 4.8 8.0 1.0 C12 C:4HY401 4.9 19.5 0.5 CG C:HIS297 4.9 7.3 1.0 CG C:HIS207 5.0 9.8 1.0

Iodine binding site 9 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ C:I401 b:21.6 occ:0.48 I3 C:4HY401 0.0 21.6 0.5 C9 C:4HY401 2.1 19.7 0.5 CZ C:PHE164 2.7 20.8 0.5 CE1 C:PHE164 3.0 23.7 0.5 C11 C:4HY401 3.1 25.1 0.5 C7 C:4HY401 3.1 21.2 0.5 O2 C:4HY401 3.2 19.2 0.5 C2 C:4HY401 3.3 18.8 0.5 SD C:MET272 3.4 36.7 1.0 C12 C:4HY401 3.6 19.5 0.5 CZ C:PHE164 3.8 19.6 0.5 CD C:PRO155 3.8 13.0 1.0 CD2 C:PHE275 3.8 14.8 1.0 CE2 C:PHE164 3.9 17.5 0.5 CE2 C:PHE164 3.9 19.5 0.5 CG C:MET272 3.9 17.4 1.0 C4 C:4HY401 4.0 19.2 0.5 CE2 C:PHE275 4.1 11.8 1.0 CG C:PRO155 4.1 15.5 1.0 CB C:MET272 4.1 9.1 1.0 CE C:MET272 4.2 22.9 1.0 CD1 C:PHE164 4.3 19.6 0.5 CG C:PHE275 4.3 14.7 1.0 CB C:PRO155 4.4 10.5 1.0 C1 C:4HY401 4.4 27.9 0.5 C5 C:4HY401 4.4 25.5 0.5 N C:PRO155 4.4 8.7 1.0 C10 C:4HY401 4.4 20.4 0.5 CE1 C:PHE164 4.5 19.2 0.5 CD2 C:PHE164 4.7 16.4 0.5 C6 C:4HY401 4.8 20.4 0.5 CB C:PHE275 4.8 14.4 1.0 CZ C:PHE275 4.8 13.8 1.0 C3 C:4HY401 4.9 28.6 0.5 CD1 C:LEU174 4.9 26.3 0.7 CA C:PRO155 4.9 9.0 1.0 CA C:MET272 4.9 6.6 1.0 CD2 C:PHE164 5.0 16.5 0.5 C8 C:4HY401 5.0 23.9 0.5 CD1 C:PHE275 5.0 14.6 1.0

Iodine binding site 10 out of 12 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to Tiratricol


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 Cftr Inhibitory Factor Cif Bound to Tiratricol within 5.0Å range: probe atom residue distance (Å) B Occ D:I401 b:13.5 occ:0.67 I1 D:4HY401 0.0 13.5 0.7 C5 D:4HY401 2.2 9.9 0.7 C7 D:4HY401 3.1 10.8 0.7 C3 D:4HY401 3.1 11.6 0.7 O2 D:4HY401 3.2 12.3 0.7 C2 D:4HY401 3.4 10.7 0.7 SD D:MET272 3.6 17.3 1.0 CG D:MET272 3.7 14.2 1.0 CZ D:PHE164 3.8 16.6 1.0 CD2 D:PHE275 3.8 13.5 1.0 CE D:MET272 3.9 13.8 1.0 C12 D:4HY401 3.9 10.8 0.7 C4 D:4HY401 4.0 7.2 0.7 CG D:PHE275 4.1 11.1 1.0 CE2 D:PHE275 4.1 12.6 1.0 CB D:MET272 4.1 8.1 1.0 CE2 D:PHE164 4.2 17.3 1.0 CD D:PRO155 4.2 11.6 1.0 CE1 D:PHE164 4.3 21.6 1.0 C9 D:4HY401 4.4 11.5 0.7 C1 D:4HY401 4.4 13.6 0.7 CG D:PRO155 4.5 11.4 1.0 CB D:PHE275 4.6 10.8 1.0 CZ D:PHE275 4.6 9.7 1.0 CD1 D:PHE275 4.6 10.2 1.0 CB D:PRO155 4.7 7.5 1.0 N D:PRO155 4.8 7.7 1.0 C10 D:4HY401 4.8 10.1 0.7 CE1 D:PHE275 4.8 13.3 1.0 C6 D:4HY401 4.9 9.2 0.7 CA D:MET272 4.9 9.4 1.0 C11 D:4HY401 4.9 13.7 0.7

C.D.Bahl, K.L.Hvorecny, J.M.Bomberger, B.A.Stanton, B.D.Hammock, C.Morisseau, D.R.Madden. Inhibiting An Epoxide Hydrolase Virulence Factor From Pseudomonas Aeruginosa Protects Cftr. Angew.Chem.Int.Ed.Engl. V. 54 9881 2015.
ISSN: ESSN 1521-3773
PubMed: 26136396
DOI: 10.1002/ANIE.201503983