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Fluorine in PDB 4c1m: Myeloperoxidase in Complex with the Revesible Inhibitor HX1

Enzymatic activity of Myeloperoxidase in Complex with the Revesible Inhibitor HX1

All present enzymatic activity of Myeloperoxidase in Complex with the Revesible Inhibitor HX1:
1.11.1.7; 1.11.2.2;

Protein crystallography data

The structure of Myeloperoxidase in Complex with the Revesible Inhibitor HX1, PDB code: 4c1m was solved by L.V.Forbes, T.Sjogren, F.Auchere, D.W.Jenkins, B.Thong, D.Laughton, P.Hemsley, G.Pairaudeau, H.Eriksson, J.F.Unitt, A.J.Kettle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 111.279, 63.440, 92.381, 90.00, 97.36, 90.00
R / Rfree (%) 22.243 / 27.754

Other elements in 4c1m:

The structure of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Calcium (Ca) 2 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1 (pdb code 4c1m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1, PDB code: 4c1m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4c1m

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Fluorine binding site 1 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:7.4
occ:0.50
 F21 A:NIH606 0.0 7.4 0.5
C20 A:NIH606 1.4 7.5 0.5
F22 A:NIH606 2.2 7.9 0.5
F23 A:NIH606 2.3 7.7 0.5
C18 A:NIH606 2.4 7.2 0.5
C17 A:NIH606 2.8 7.1 0.5
CG C:PRO220 3.1 16.0 1.0
CB C:PRO220 3.1 15.7 1.0
CZ C:PHE366 3.4 13.1 1.0
C19 A:NIH606 3.6 6.8 0.5
CE2 C:PHE366 3.6 12.4 1.0
CE1 C:PHE366 3.7 13.2 1.0
O C:HOH2018 3.7 26.6 1.0
C16 A:NIH606 4.1 7.4 0.5
CD C:PRO220 4.1 16.6 1.0
CD2 C:PHE366 4.1 11.8 1.0
CD1 C:PHE366 4.2 11.6 1.0
CG2 C:VAL410 4.4 10.9 1.0
CG C:PHE366 4.4 11.1 1.0
CA C:PRO220 4.6 15.1 1.0
C14 A:NIH606 4.7 6.6 0.5
N C:PRO220 4.9 15.9 1.0
C15 A:NIH606 4.9 7.2 0.5
F26 A:NIH606 4.9 8.5 0.5

Fluorine binding site 2 out of 12 in 4c1m

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Fluorine binding site 2 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:7.9
occ:0.50
 F22 A:NIH606 0.0 7.9 0.5
C20 A:NIH606 1.4 7.5 0.5
F21 A:NIH606 2.2 7.4 0.5
F23 A:NIH606 2.2 7.7 0.5
C18 A:NIH606 2.4 7.2 0.5
O C:HOH2018 2.5 26.6 1.0
C17 A:NIH606 3.2 7.1 0.5
C19 A:NIH606 3.3 6.8 0.5
C16 A:NIH606 4.5 7.4 0.5
C14 A:NIH606 4.5 6.6 0.5
CB C:PRO220 4.6 15.7 1.0
CG C:PRO220 4.7 16.0 1.0
OE1 C:GLU116 4.9 34.1 1.0
C15 A:NIH606 4.9 7.2 0.5

Fluorine binding site 3 out of 12 in 4c1m

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Fluorine binding site 3 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:7.7
occ:0.50
 F23 A:NIH606 0.0 7.7 0.5
C20 A:NIH606 1.4 7.5 0.5
F22 A:NIH606 2.2 7.9 0.5
F21 A:NIH606 2.3 7.4 0.5
C18 A:NIH606 2.4 7.2 0.5
C19 A:NIH606 2.7 6.8 0.5
O C:HOH2018 3.3 26.6 1.0
C17 A:NIH606 3.6 7.1 0.5
CG2 C:VAL410 3.8 10.9 1.0
CE2 C:PHE366 3.9 12.4 1.0
CZ C:PHE366 4.1 13.1 1.0
C14 A:NIH606 4.1 6.6 0.5
CD2 C:PHE407 4.2 9.4 1.0
SD C:MET411 4.3 17.3 1.0
CE2 C:PHE407 4.5 9.4 1.0
C16 A:NIH606 4.7 7.4 0.5
CG C:PHE407 4.8 9.0 1.0
CD2 C:PHE366 4.8 11.8 1.0
CB C:PRO220 4.8 15.7 1.0
CG C:MET411 4.8 13.2 1.0
CB C:VAL410 4.8 10.8 1.0
C15 A:NIH606 4.9 7.2 0.5
O C:VAL410 5.0 10.5 1.0

Fluorine binding site 4 out of 12 in 4c1m

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Fluorine binding site 4 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:7.9
occ:0.50
 F25 A:NIH606 0.0 7.9 0.5
C24 A:NIH606 1.4 7.8 0.5
F26 A:NIH606 2.2 8.5 0.5
F27 A:NIH606 2.2 7.8 0.5
C16 A:NIH606 2.4 7.4 0.5
O C:HOH2009 2.8 23.3 1.0
C15 A:NIH606 2.9 7.2 0.5
OG1 C:THR238 3.4 5.1 1.0
CG C:ARG239 3.4 6.3 1.0
O C:HOH2109 3.4 16.7 1.0
C17 A:NIH606 3.7 7.1 0.5
CE1 A:PHE99 3.9 5.8 1.0
CZ A:PHE99 4.0 5.5 1.0
O C:THR238 4.1 6.4 1.0
C14 A:NIH606 4.2 6.6 0.5
C C:THR238 4.2 6.2 1.0
CB C:THR238 4.2 5.6 1.0
CD C:ARG239 4.3 7.2 1.0
N C:ARG239 4.4 6.2 1.0
CA C:ARG239 4.4 6.3 1.0
CB C:ARG239 4.5 6.0 1.0
C18 A:NIH606 4.8 7.2 0.5
C2 A:NIH606 4.8 5.4 0.5
O C:HOH2008 4.9 19.4 1.0
N12 A:NIH606 4.9 5.5 0.5
CA C:THR238 4.9 5.9 1.0
CD1 A:PHE99 5.0 5.5 1.0
N3 A:NIH606 5.0 5.1 0.5

Fluorine binding site 5 out of 12 in 4c1m

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Fluorine binding site 5 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:8.5
occ:0.50
 F26 A:NIH606 0.0 8.5 0.5
C24 A:NIH606 1.4 7.8 0.5
F25 A:NIH606 2.2 7.9 0.5
F27 A:NIH606 2.3 7.8 0.5
C16 A:NIH606 2.4 7.4 0.5
C17 A:NIH606 2.7 7.1 0.5
O C:HOH2009 2.8 23.3 1.0
O C:HOH2109 3.4 16.7 1.0
O C:HOH2008 3.5 19.4 1.0
O C:HOH2107 3.6 6.5 1.0
C15 A:NIH606 3.6 7.2 0.5
O C:THR238 3.7 6.4 1.0
C18 A:NIH606 4.1 7.2 0.5
OG1 C:THR238 4.3 5.1 1.0
C C:THR238 4.4 6.2 1.0
CB C:THR238 4.5 5.6 1.0
CE1 C:PHE366 4.7 13.2 1.0
C14 A:NIH606 4.7 6.6 0.5
C19 A:NIH606 4.9 6.8 0.5
O C:HOH2108 4.9 11.6 1.0
F21 A:NIH606 4.9 7.4 0.5

Fluorine binding site 6 out of 12 in 4c1m

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Fluorine binding site 6 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:7.8
occ:0.50
 F27 A:NIH606 0.0 7.8 0.5
C24 A:NIH606 1.4 7.8 0.5
F25 A:NIH606 2.2 7.9 0.5
F26 A:NIH606 2.3 8.5 0.5
C16 A:NIH606 2.4 7.4 0.5
C17 A:NIH606 3.2 7.1 0.5
O C:THR238 3.3 6.4 1.0
C15 A:NIH606 3.3 7.2 0.5
CG C:ARG239 3.4 6.3 1.0
CA C:ARG239 3.4 6.3 1.0
CE1 C:PHE366 3.7 13.2 1.0
CB C:ARG239 3.8 6.0 1.0
C C:THR238 3.9 6.2 1.0
N C:ARG239 3.9 6.2 1.0
CZ C:PHE366 4.1 13.1 1.0
O C:HOH2108 4.2 11.6 1.0
C C:ARG239 4.3 7.4 1.0
O C:HOH2009 4.4 23.3 1.0
C18 A:NIH606 4.5 7.2 0.5
C14 A:NIH606 4.5 6.6 0.5
OG1 C:THR238 4.6 5.1 1.0
O C:ARG239 4.6 7.4 1.0
CD C:ARG239 4.7 7.2 1.0
O C:HOH2107 4.7 6.5 1.0
CD1 C:PHE366 4.8 11.6 1.0
N3 A:NIH606 4.9 5.1 0.5
C19 A:NIH606 5.0 6.8 0.5

Fluorine binding site 7 out of 12 in 4c1m

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Fluorine binding site 7 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F606

b:13.8
occ:0.50
 F21 B:NIH606 0.0 13.8 0.5
C20 B:NIH606 1.4 13.1 0.5
F23 B:NIH606 2.3 13.2 0.5
F22 B:NIH606 2.3 13.9 0.5
C18 B:NIH606 2.4 13.0 0.5
C17 B:NIH606 2.7 12.4 0.5
CG D:PRO220 3.2 26.0 1.0
CB D:PRO220 3.3 25.3 1.0
C19 B:NIH606 3.6 12.0 0.5
CZ D:PHE366 4.0 19.4 1.0
CE2 D:PHE366 4.0 20.6 1.0
CD D:PRO220 4.1 26.1 1.0
C16 B:NIH606 4.1 12.5 0.5
O D:HOH2007 4.4 27.5 1.0
CE1 D:PHE366 4.5 18.8 1.0
CD2 D:PHE366 4.6 18.4 1.0
CG2 D:VAL410 4.7 26.1 1.0
CA D:PRO220 4.7 24.5 1.0
C14 B:NIH606 4.8 11.8 0.5
C15 B:NIH606 5.0 12.1 0.5

Fluorine binding site 8 out of 12 in 4c1m

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Fluorine binding site 8 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F606

b:13.9
occ:0.50
 F22 B:NIH606 0.0 13.9 0.5
C20 B:NIH606 1.4 13.1 0.5
F21 B:NIH606 2.3 13.8 0.5
F23 B:NIH606 2.3 13.2 0.5
C18 B:NIH606 2.4 13.0 0.5
C19 B:NIH606 2.9 12.0 0.5
C17 B:NIH606 3.5 12.4 0.5
CE D:MET411 3.6 29.9 1.0
C14 B:NIH606 4.2 11.8 0.5
C16 B:NIH606 4.6 12.5 0.5
C15 B:NIH606 4.9 12.1 0.5

Fluorine binding site 9 out of 12 in 4c1m

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Fluorine binding site 9 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F606

b:13.2
occ:0.50
 F23 B:NIH606 0.0 13.2 0.5
C20 B:NIH606 1.4 13.1 0.5
F21 B:NIH606 2.3 13.8 0.5
F22 B:NIH606 2.3 13.9 0.5
C18 B:NIH606 2.4 13.0 0.5
C19 B:NIH606 2.9 12.0 0.5
CE2 D:PHE366 3.2 20.6 1.0
C17 B:NIH606 3.5 12.4 0.5
CG2 D:VAL410 3.6 26.1 1.0
CZ D:PHE366 3.7 19.4 1.0
CD2 D:PHE407 3.9 13.7 1.0
CE D:MET411 4.0 29.9 1.0
CD2 D:PHE366 4.1 18.4 1.0
CG D:PHE407 4.1 13.2 1.0
C14 B:NIH606 4.1 11.8 0.5
CE2 D:PHE407 4.3 13.4 1.0
CB D:PHE407 4.5 12.8 1.0
C16 B:NIH606 4.6 12.5 0.5
CB D:VAL410 4.7 25.8 1.0
CB D:PRO220 4.7 25.3 1.0
CD1 D:PHE407 4.7 14.2 1.0
CE1 D:PHE366 4.8 18.8 1.0
C15 B:NIH606 4.9 12.1 0.5
CZ D:PHE407 4.9 13.2 1.0
CG D:PRO220 5.0 26.0 1.0

Fluorine binding site 10 out of 12 in 4c1m

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Fluorine binding site 10 out of 12 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F606

b:12.7
occ:0.50
 F25 B:NIH606 0.0 12.7 0.5
C24 B:NIH606 1.4 12.4 0.5
F26 B:NIH606 2.3 13.0 0.5
F27 B:NIH606 2.3 12.0 0.5
C16 B:NIH606 2.4 12.5 0.5
C15 B:NIH606 2.7 12.1 0.5
OG1 D:THR238 3.5 12.8 1.0
CG D:ARG239 3.5 11.4 1.0
C17 B:NIH606 3.7 12.4 0.5
CE1 B:PHE99 3.9 14.5 1.0
CZ B:PHE99 4.0 14.1 1.0
C14 B:NIH606 4.1 11.8 0.5
O D:THR238 4.1 11.5 1.0
CB D:THR238 4.2 12.5 1.0
C D:THR238 4.2 13.0 1.0
N D:ARG239 4.5 12.8 1.0
CA D:ARG239 4.6 11.8 1.0
N12 B:NIH606 4.6 11.5 0.5
CD D:ARG239 4.6 10.4 1.0
CB D:ARG239 4.6 11.5 1.0
C2 B:NIH606 4.7 11.3 0.5
C18 B:NIH606 4.7 13.0 0.5
N3 B:NIH606 4.9 11.6 0.5
CA D:THR238 4.9 12.9 1.0
C19 B:NIH606 4.9 12.0 0.5
CD1 B:PHE99 4.9 13.6 1.0
C13 B:NIH606 5.0 11.5 0.5

Reference:

L.V.Forbes, T.Sjogren, F.Auchere, D.W.Jenkins, B.Thong, D.Laughton, P.Hemsley, G.Pairaudeau, R.Turner, H.Eriksson, J.F.Unitt, A.J.Kettle. Potent Reversible Inhibition of Myeloperoxidase By Aromatic Hydroxamates J.Biol.Chem. V. 288 36636 2013.
ISSN: ISSN 0021-9258
PubMed: 24194519
DOI: 10.1074/JBC.M113.507756
Page generated: Sun Dec 13 11:59:56 2020

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