Atomistry » Chlorine » PDB 5hi6-5hq4 » 5hka
Atomistry »
  Chlorine »
    PDB 5hi6-5hq4 »
      5hka »

Chlorine in PDB 5hka: Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor

Protein crystallography data

The structure of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor, PDB code: 5hka 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) 19.97 / 2.05
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 168.971, 83.711, 88.879, 90.00, 100.68, 90.00
R / Rfree (%) 16.2 / 19.7

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 1 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:32.0
occ:0.70
 CL2 A:64N401 0.0 32.0 0.7
C21 A:64N401 1.8 70.8 0.7
C22 A:64N401 2.6 70.2 0.7
O A:HOH586 2.8 28.2 1.0
C7 A:64N401 2.9 70.6 0.7
O2 A:64N401 3.3 65.6 0.7
CD2 A:LEU174 3.5 45.9 1.0
N A:LEU174 3.7 19.8 1.0
CB A:LEU174 3.9 32.4 1.0
C4 A:64N401 4.0 71.6 0.7
CG A:PRO165 4.0 19.8 1.0
CD A:PRO165 4.0 18.8 1.0
C6 A:64N401 4.1 71.9 0.7
C8 A:64N401 4.2 54.0 0.7
CG A:LEU174 4.2 39.6 1.0
CB A:SER173 4.3 17.1 1.0
CA A:LEU174 4.3 24.0 1.0
C5 A:64N401 4.5 71.0 0.7
CG2 A:THR168 4.6 19.8 1.0
C A:SER173 4.7 19.4 1.0
CA A:SER173 4.7 18.0 1.0
C9 A:64N401 4.7 42.7 0.7
C1 A:64N401 4.8 73.5 0.7
O A:PRO165 4.8 15.0 1.0
CD1 A:PHE164 4.8 20.6 0.6
N A:VAL175 4.9 18.4 1.0
N A:PRO165 4.9 16.1 1.0
C2 A:64N401 5.0 74.4 0.7

Chlorine binding site 2 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 2 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:0.9
occ:0.70
 CL1 A:64N401 0.0 0.9 0.7
C6 A:64N401 1.7 71.9 0.7
C5 A:64N401 2.6 71.0 0.7
C7 A:64N401 2.7 70.6 0.7
O2 A:64N401 3.0 65.6 0.7
CE1 A:PHE164 3.1 20.9 0.6
SD A:MET272 3.2 9.6 0.3
C8 A:64N401 3.3 54.0 0.7
CE A:MET272 3.4 19.1 0.3
C9 A:64N401 3.6 42.7 0.7
CZ A:PHE164 3.6 20.5 0.4
CZ A:PHE164 3.6 20.2 0.6
CB A:PHE275 3.8 15.2 1.0
CG A:PHE275 3.8 17.7 1.0
CE1 A:PHE164 3.9 21.9 0.4
CD1 A:PHE164 3.9 20.6 0.6
C4 A:64N401 4.0 71.6 0.7
C21 A:64N401 4.0 70.8 0.7
CG A:MET272 4.1 14.4 0.6
CE2 A:PHE164 4.1 21.1 0.4
CE A:MET272 4.1 20.7 0.6
CB A:MET272 4.2 12.8 0.6
C13 A:64N401 4.2 50.7 0.7
O A:MET272 4.2 13.4 1.0
CD2 A:PHE275 4.2 19.0 1.0
CD1 A:PHE275 4.3 18.1 1.0
CA A:MET272 4.3 12.3 0.6
CA A:MET272 4.4 12.7 0.3
CB A:MET272 4.4 12.6 0.3
CG A:MET272 4.5 14.7 0.3
C22 A:64N401 4.5 70.2 0.7
C10 A:64N401 4.6 43.2 0.7
CD1 A:PHE164 4.6 20.9 0.4
C A:MET272 4.7 14.6 1.0
CD2 A:PHE164 4.8 20.4 0.4
CE2 A:PHE164 4.8 21.2 0.6
SD A:MET272 4.9 19.6 0.6
CE2 A:PHE275 4.9 17.0 1.0
CE1 A:PHE275 5.0 17.9 1.0

Chlorine binding site 3 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 3 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:39.9
occ:0.87
 CL2 B:64N401 0.0 39.9 0.9
C21 B:64N401 1.7 26.6 0.9
C7 B:64N401 2.6 17.3 0.9
C22 B:64N401 2.8 27.8 0.9
O2 B:64N401 2.8 21.0 0.9
C8 B:64N401 3.3 15.6 0.9
CG B:PHE275 3.3 16.1 1.0
CB B:PHE275 3.4 13.6 1.0
CG B:MET272 3.6 13.4 1.0
CE B:MET272 3.6 20.4 1.0
CD1 B:PHE275 3.6 15.4 1.0
C9 B:64N401 3.7 16.3 0.9
CB B:MET272 3.7 11.0 1.0
CZ B:PHE164 3.8 14.2 1.0
CD2 B:PHE275 3.8 16.4 1.0
CE1 B:PHE164 3.9 17.4 1.0
C6 B:64N401 3.9 23.4 0.9
C4 B:64N401 4.0 33.3 0.9
O B:MET272 4.0 15.9 1.0
CA B:MET272 4.1 14.9 1.0
SD B:MET272 4.2 20.0 1.0
C13 B:64N401 4.2 12.0 0.9
CE1 B:PHE275 4.3 16.8 1.0
CE2 B:PHE275 4.5 16.6 1.0
C5 B:64N401 4.5 32.1 0.9
C B:MET272 4.6 16.9 1.0
CZ B:PHE275 4.7 16.8 1.0
CE2 B:PHE164 4.7 14.3 1.0
C10 B:64N401 4.8 10.1 0.9
CA B:PHE275 4.9 17.5 1.0
CD1 B:PHE164 4.9 17.6 1.0

Chlorine binding site 4 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 4 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:34.1
occ:0.87
 CL1 B:64N401 0.0 34.1 0.9
C6 B:64N401 1.7 23.4 0.9
C7 B:64N401 2.7 17.3 0.9
C5 B:64N401 2.7 32.1 0.9
O2 B:64N401 3.0 21.0 0.9
C8 B:64N401 3.5 15.6 0.9
O B:HOH648 3.6 30.0 1.0
CG B:PHE164 3.8 15.8 1.0
CD1 B:PHE164 3.8 17.6 1.0
CG2 B:VAL175 3.8 17.2 1.0
CB B:PHE164 3.9 16.1 1.0
C21 B:64N401 3.9 26.6 0.9
C9 B:64N401 3.9 16.3 0.9
CB B:LEU174 4.0 21.4 1.0
CG1 B:VAL175 4.0 15.6 1.0
C4 B:64N401 4.0 33.3 0.9
CD B:PRO165 4.1 19.0 1.0
CD1 B:LEU174 4.3 26.1 1.0
C13 B:64N401 4.4 12.0 0.9
CD2 B:PHE164 4.4 15.2 1.0
CE1 B:PHE164 4.4 17.4 1.0
C22 B:64N401 4.5 27.8 0.9
CB B:VAL175 4.5 15.8 1.0
CA B:PHE164 4.6 14.9 1.0
N B:VAL175 4.6 13.4 1.0
CG B:LEU174 4.7 24.4 1.0
N B:LEU174 4.7 14.8 1.0
CA B:LEU174 4.7 17.0 1.0
CG B:PRO165 4.9 19.5 1.0
N B:PRO165 4.9 18.2 1.0
C B:LEU174 4.9 14.9 1.0
CE2 B:PHE164 5.0 14.3 1.0
CZ B:PHE164 5.0 14.2 1.0

Chlorine binding site 5 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 5 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:56.8
occ:0.88
 CL2 C:64N401 0.0 56.8 0.9
C21 C:64N401 1.8 61.4 0.7
C22 C:64N401 2.7 61.1 0.7
C7 C:64N401 2.8 62.3 0.7
O2 C:64N401 3.1 62.6 0.7
CD C:PRO165 3.8 18.7 1.0
CD2 C:PHE164 3.9 14.4 0.4
C8 C:64N401 4.0 54.6 0.7
C4 C:64N401 4.1 62.0 0.7
C6 C:64N401 4.1 62.6 0.7
CG C:PRO165 4.1 20.2 1.0
N C:LEU174 4.3 20.5 1.0
CB C:LEU174 4.3 31.5 1.0
C9 C:64N401 4.4 48.7 0.7
C5 C:64N401 4.6 60.2 0.7
CE2 C:PHE164 4.6 16.1 0.4
CG2 C:VAL175 4.6 28.0 1.0
CG C:LEU174 4.7 34.3 1.0
CB C:PHE164 4.8 13.2 0.4
CB C:PHE164 4.8 13.3 0.6
CG C:PHE164 4.8 13.9 0.4
CA C:LEU174 4.9 26.2 1.0
N C:PRO165 4.9 19.0 1.0
CB C:SER173 4.9 19.4 1.0
CD1 C:LEU174 5.0 33.3 1.0

Chlorine binding site 6 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 6 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide 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 An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:1.0
occ:0.70
 CL1 C:64N401 0.0 1.0 0.7
C6 C:64N401 1.7 62.6 0.7
CE2 C:PHE164 2.4 16.1 0.4
C5 C:64N401 2.6 60.2 0.7
C7 C:64N401 2.7 62.3 0.7
CZ C:PHE164 2.7 15.4 0.4
O2 C:64N401 3.0 62.6 0.7
SD C:MET272 3.1 10.9 0.3
CZ C:PHE164 3.3 15.2 0.6
C8 C:64N401 3.3 54.6 0.7
CE C:MET272 3.3 30.3 0.3
CE1 C:PHE164 3.5 16.4 0.6
CD2 C:PHE164 3.6 14.4 0.4
CG C:PHE275 3.6 17.7 1.0
C9 C:64N401 3.7 48.7 0.7
CE C:MET272 3.8 30.9 0.6
CD2 C:PHE275 3.8 20.1 1.0
CG C:MET272 3.8 13.2 0.6
CB C:PHE275 3.8 18.6 1.0
CE2 C:PHE164 3.9 13.9 0.6
C4 C:64N401 3.9 62.0 0.7
C13 C:64N401 4.0 49.3 0.7
C21 C:64N401 4.0 61.4 0.7
CB C:MET272 4.0 12.0 0.6
CD1 C:PHE275 4.1 18.0 1.0
CE1 C:PHE164 4.1 14.8 0.4
CD1 C:PHE164 4.3 14.9 0.6
CE2 C:PHE275 4.3 17.7 1.0
CB C:MET272 4.4 11.2 0.3
CG C:MET272 4.4 13.4 0.3
C22 C:64N401 4.5 61.1 0.7
O C:MET272 4.5 14.8 1.0
CA C:MET272 4.5 12.0 0.6
CA C:MET272 4.6 12.0 0.3
SD C:MET272 4.6 20.0 0.6
C10 C:64N401 4.6 48.0 0.7
CE1 C:PHE275 4.6 19.7 1.0
CD2 C:PHE164 4.7 12.8 0.6
CG C:PHE164 4.7 13.9 0.4
CZ C:PHE275 4.7 18.2 1.0
C12 C:64N401 4.9 42.6 0.7
CG C:PHE164 4.9 13.9 0.6
CD1 C:PHE164 4.9 13.5 0.4

Chlorine binding site 7 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 7 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:33.2
occ:0.94
 CL2 D:64N401 0.0 33.2 0.9
C21 D:64N401 1.7 22.7 0.9
C7 D:64N401 2.7 24.4 0.9
C22 D:64N401 2.7 32.3 0.9
O2 D:64N401 2.9 25.0 0.9
O D:HOH555 3.1 22.8 1.0
C8 D:64N401 3.5 17.5 0.9
O D:HOH669 3.6 7.9 1.0
CG D:PHE164 3.7 16.7 1.0
CD1 D:PHE164 3.7 18.4 1.0
CB D:PHE164 3.8 12.5 1.0
C9 D:64N401 3.9 16.3 0.9
C6 D:64N401 4.0 31.8 0.9
CB D:LEU174 4.0 18.8 1.0
C4 D:64N401 4.0 41.2 0.9
CG1 D:VAL175 4.1 15.0 1.0
CG2 D:VAL175 4.1 18.3 1.0
CD D:PRO165 4.3 19.2 1.0
CD2 D:PHE164 4.3 15.1 1.0
C13 D:64N401 4.3 18.6 0.9
CE1 D:PHE164 4.4 18.8 1.0
C5 D:64N401 4.5 35.6 0.9
CA D:PHE164 4.6 12.6 1.0
CD1 D:LEU174 4.6 20.3 1.0
N D:VAL175 4.7 12.1 1.0
CB D:VAL175 4.7 19.1 1.0
CA D:LEU174 4.8 16.8 1.0
N D:LEU174 4.9 17.4 1.0
CG D:LEU174 4.9 20.1 1.0
CE2 D:PHE164 4.9 12.9 1.0
CZ D:PHE164 4.9 14.8 1.0
C D:LEU174 5.0 16.1 1.0
C10 D:64N401 5.0 16.4 0.9

Chlorine binding site 8 out of 8 in 5hka

Go back to Chlorine Binding Sites List in 5hka
Chlorine binding site 8 out of 8 in the Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Cftr Inhibitory Factor Cif Bound to An Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:44.1
occ:0.94
 CL1 D:64N401 0.0 44.1 0.9
C6 D:64N401 1.7 31.8 0.9
C7 D:64N401 2.6 24.4 0.9
C5 D:64N401 2.7 35.6 0.9
O2 D:64N401 2.8 25.0 0.9
CG D:PHE275 3.2 14.3 1.0
CB D:PHE275 3.3 16.2 1.0
C8 D:64N401 3.4 17.5 0.9
CE D:MET272 3.4 22.7 1.0
CG D:MET272 3.6 13.7 1.0
CD2 D:PHE275 3.6 18.1 1.0
CD1 D:PHE275 3.6 15.6 1.0
C9 D:64N401 3.7 16.3 0.9
CB D:MET272 3.7 13.7 1.0
CZ D:PHE164 3.8 14.8 1.0
C21 D:64N401 3.9 22.7 0.9
CE1 D:PHE164 4.0 18.8 1.0
C4 D:64N401 4.0 41.2 0.9
O D:MET272 4.1 15.8 1.0
CA D:MET272 4.2 14.9 1.0
CE2 D:PHE275 4.3 16.1 1.0
SD D:MET272 4.3 19.0 1.0
C13 D:64N401 4.3 18.6 0.9
CE1 D:PHE275 4.3 17.1 1.0
C22 D:64N401 4.5 32.3 0.9
CZ D:PHE275 4.6 17.5 1.0
C D:MET272 4.7 15.2 1.0
O D:HOH660 4.7 33.9 1.0
CE2 D:PHE164 4.8 12.9 1.0
C10 D:64N401 4.8 16.4 0.9
CA D:PHE275 4.8 15.1 1.0
CD1 D:PHE164 5.0 18.4 1.0

Reference:

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
Page generated: Fri Jul 26 08:51:44 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy