Chlorine in PDB 5hk9: Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor

The structure of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor, PDB code: 5hk9 was solved by K.L.Hvorecny, D.R.Madden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.83 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	169.270, 84.066, 89.153, 90.00, 100.60, 90.00
R / Rfree (%)	16.9 / 19.8

The binding sites of Chlorine atom in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor (pdb code 5hk9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor, PDB code: 5hk9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:0.5 occ:0.56 CL2 A:64O401 0.0 0.5 0.6 C21 A:64O401 1.7 70.3 0.6 C22 A:64O401 2.6 69.7 0.6 C7 A:64O401 2.8 68.4 0.6 C8 A:64O401 3.1 58.2 0.6 SD A:MET272 3.1 9.0 0.4 CE1 A:PHE164 3.1 18.2 0.5 CD1 A:LEU174 3.2 36.0 0.4 C9 A:64O401 3.2 54.7 0.6 O2 A:64O401 3.3 65.9 0.6 CE A:MET272 3.5 17.8 0.4 C13 A:64O401 3.6 55.1 0.6 CE A:MET272 3.8 18.6 0.5 CD1 A:PHE164 3.8 17.9 0.5 C10 A:64O401 3.9 50.4 0.6 C4 A:64O401 3.9 67.7 0.6 CZ A:PHE164 4.0 16.8 0.5 C6 A:64O401 4.1 67.1 0.6 CZ A:PHE164 4.1 16.8 0.5 CA A:MET272 4.2 9.8 0.5 CA A:MET272 4.2 10.1 0.4 C12 A:64O401 4.2 48.9 0.6 CE1 A:PHE164 4.2 18.7 0.5 O A:MET272 4.3 10.9 1.0 CB A:MET272 4.3 10.9 0.5 C11 A:64O401 4.3 42.7 0.6 CG A:MET272 4.4 7.9 0.5 CE2 A:PHE164 4.4 16.3 0.5 CG A:MET272 4.5 10.6 0.4 C5 A:64O401 4.5 67.4 0.6 CB A:PHE275 4.5 14.2 1.0 CB A:MET272 4.5 8.4 0.4 CG A:LEU174 4.6 27.9 0.4 CG A:PHE275 4.7 12.8 1.0 C A:MET272 4.7 9.8 1.0 CD1 A:PHE164 4.8 18.4 0.5 SD A:MET272 4.9 16.8 0.5 CB A:LEU174 4.9 20.5 0.4 CD2 A:PHE164 4.9 16.2 0.5 N1 A:64O401 5.0 68.8 0.6

Chlorine binding site 2 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:21.7 occ:0.56 CL1 A:64O401 0.0 21.7 0.6 C6 A:64O401 1.7 67.1 0.6 C7 A:64O401 2.7 68.4 0.6 C5 A:64O401 2.7 67.4 0.6 O2 A:64O401 2.8 65.9 0.6 O A:HOH611 3.1 21.9 1.0 N A:LEU174 3.5 14.8 0.4 CB A:LEU174 3.7 20.5 0.4 CG A:PRO165 3.8 18.6 1.0 CG A:LEU174 3.8 27.9 0.4 CD A:PRO165 3.9 15.9 1.0 CB A:SER173 4.0 17.4 1.0 C21 A:64O401 4.0 70.3 0.6 C4 A:64O401 4.0 67.7 0.6 C8 A:64O401 4.1 58.2 0.6 CG2 A:THR168 4.1 14.0 1.0 CA A:LEU174 4.2 17.4 0.4 CA A:SER173 4.3 15.0 1.0 CD1 A:LEU174 4.4 36.0 0.4 C A:SER173 4.4 13.8 1.0 C22 A:64O401 4.5 69.7 0.6 O A:PRO165 4.6 10.8 1.0 C9 A:64O401 4.7 54.7 0.6 OG A:SER173 4.8 15.2 1.0 N A:PRO165 4.9 14.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.0 occ:0.89 CL2 B:64O401 0.0 25.0 0.9 C21 B:64O401 1.7 18.1 0.9 C22 B:64O401 2.7 23.3 0.9 C7 B:64O401 2.7 12.4 0.9 O2 B:64O401 3.0 19.4 0.9 O B:HOH630 3.3 26.8 1.0 O B:HOH624 3.5 15.4 1.0 C8 B:64O401 3.7 16.9 0.9 CB B:PHE164 3.9 9.7 1.0 CD1 B:PHE164 3.9 15.3 1.0 CD B:PRO165 4.0 16.5 1.0 C4 B:64O401 4.0 26.8 0.9 C6 B:64O401 4.0 21.4 0.9 C9 B:64O401 4.0 15.4 0.9 CG1 B:VAL175 4.0 13.1 1.0 CG2 B:VAL175 4.0 16.6 1.0 CG B:PHE164 4.0 11.3 1.0 CA B:PHE164 4.3 9.8 1.0 C5 B:64O401 4.5 23.2 0.9 N B:PRO165 4.6 13.4 1.0 CG B:PRO165 4.6 18.8 1.0 CB B:VAL175 4.7 14.8 1.0 C13 B:64O401 4.7 9.2 0.9 CE1 B:PHE164 4.7 14.3 1.0 C B:PHE164 4.8 11.8 1.0 CD2 B:PHE164 4.9 11.3 1.0 O B:HOH724 4.9 37.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:30.3 occ:0.89 CL1 B:64O401 0.0 30.3 0.9 C6 B:64O401 1.7 21.4 0.9 C7 B:64O401 2.7 12.4 0.9 C5 B:64O401 2.7 23.2 0.9 O2 B:64O401 2.9 19.4 0.9 C8 B:64O401 3.3 16.9 0.9 CG B:PHE275 3.3 10.6 1.0 CB B:PHE275 3.4 10.6 1.0 CE B:MET272 3.6 15.6 1.0 CD2 B:PHE275 3.7 10.7 1.0 C9 B:64O401 3.7 15.4 0.9 CD1 B:PHE275 3.7 11.2 1.0 CE1 B:PHE164 3.8 14.3 1.0 CG B:MET272 3.8 10.2 1.0 CZ B:PHE164 3.8 13.0 1.0 CB B:MET272 3.9 10.1 1.0 C21 B:64O401 4.0 18.1 0.9 C4 B:64O401 4.0 26.8 0.9 C13 B:64O401 4.0 9.2 0.9 O B:MET272 4.2 11.5 1.0 CE2 B:PHE275 4.3 12.7 1.0 CA B:MET272 4.3 10.7 1.0 CE1 B:PHE275 4.4 13.3 1.0 SD B:MET272 4.4 13.8 1.0 C22 B:64O401 4.5 23.3 0.9 CZ B:PHE275 4.6 12.9 1.0 CD1 B:PHE164 4.7 15.3 1.0 C10 B:64O401 4.7 9.9 0.9 C B:MET272 4.8 12.1 1.0 CE2 B:PHE164 4.8 11.9 1.0 O B:HOH514 4.8 28.7 1.0 O B:HOH687 4.9 33.4 1.0 CA B:PHE275 5.0 12.4 1.0 C12 B:64O401 5.0 7.1 0.9

Chlorine binding site 5 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:27.6 occ:0.94 CL2 D:64O401 0.0 27.6 0.9 C21 D:64O401 1.7 25.5 0.9 C7 D:64O401 2.7 15.0 0.9 C22 D:64O401 2.7 29.2 0.9 O2 D:64O401 2.9 19.6 0.9 C8 D:64O401 3.3 16.1 0.9 CG D:PHE275 3.3 10.1 1.0 CB D:PHE275 3.4 10.9 1.0 CE D:MET272 3.4 15.9 1.0 CD2 D:PHE275 3.7 11.2 1.0 C9 D:64O401 3.7 17.0 0.9 CD1 D:PHE275 3.7 12.8 1.0 CE1 D:PHE164 3.8 13.2 1.0 CG D:MET272 3.8 11.8 1.0 CZ D:PHE164 3.9 10.8 1.0 CB D:MET272 4.0 9.3 1.0 C6 D:64O401 4.0 20.2 0.9 C13 D:64O401 4.0 13.6 0.9 C4 D:64O401 4.0 33.5 0.9 O D:MET272 4.2 11.5 1.0 CA D:MET272 4.3 10.4 1.0 CE2 D:PHE275 4.3 12.1 1.0 CE1 D:PHE275 4.4 12.4 1.0 SD D:MET272 4.4 14.0 1.0 C5 D:64O401 4.5 27.4 0.9 CZ D:PHE275 4.7 11.6 1.0 C10 D:64O401 4.7 12.4 0.9 C D:MET272 4.7 11.0 1.0 O D:HOH679 4.7 32.0 1.0 CD1 D:PHE164 4.7 14.7 1.0 CE2 D:PHE164 4.9 11.6 1.0 C12 D:64O401 4.9 8.9 0.9 CA D:PHE275 4.9 12.7 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to A Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:28.3 occ:0.94 CL1 D:64O401 0.0 28.3 0.9 C6 D:64O401 1.7 20.2 0.9 C7 D:64O401 2.7 15.0 0.9 C5 D:64O401 2.7 27.4 0.9 O2 D:64O401 2.9 19.6 0.9 O D:HOH702 3.5 30.0 1.0 C8 D:64O401 3.7 16.1 0.9 CD1 D:PHE164 3.8 14.7 1.0 CD D:PRO165 3.9 15.8 1.0 CB D:PHE164 3.9 11.1 1.0 C21 D:64O401 4.0 25.5 0.9 C4 D:64O401 4.0 33.5 0.9 CG D:PHE164 4.0 12.2 1.0 C9 D:64O401 4.0 17.0 0.9 CG1 D:VAL175 4.0 16.4 1.0 CG2 D:VAL175 4.1 18.3 1.0 O D:HOH781 4.2 35.8 1.0 CA D:PHE164 4.3 11.0 1.0 C22 D:64O401 4.5 29.2 0.9 CG D:PRO165 4.5 18.7 1.0 N D:PRO165 4.6 11.7 1.0 CE1 D:PHE164 4.6 13.2 1.0 C13 D:64O401 4.7 13.6 0.9 CB D:VAL175 4.7 14.2 1.0 C D:PHE164 4.9 11.3 1.0 CD2 D:PHE164 4.9 12.7 1.0

S.Kitamura, K.L.Hvorecny, J.Niu, B.D.Hammock, D.R.Madden, C.Morisseau. Rational Design of Potent and Selective Inhibitors of An Epoxide Hydrolase Virulence Factor From Pseudomonas Aeruginosa. J.Med.Chem. V. 59 4790 2016.
ISSN: ISSN 0022-2623
PubMed: 27120257
DOI: 10.1021/ACS.JMEDCHEM.6B00173