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Fluorine in PDB 4a6v: X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes

Enzymatic activity of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes

All present enzymatic activity of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes:
3.4.11.18;

Protein crystallography data

The structure of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes, PDB code: 4a6v was solved by F.Huguet, A.Melet, R.Alvesdesousa, A.Lieutaud, J.Chevalier, P.Deschamps, A.Tomas, N.Leulliot, J.M.Pages, I.Artaud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.11 / 1.46
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.230, 61.250, 77.760, 90.00, 107.62, 90.00
R / Rfree (%) 15.9 / 22.3

Other elements in 4a6v:

The structure of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes also contains other interesting chemical elements:

Manganese (Mn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes (pdb code 4a6v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes, PDB code: 4a6v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4a6v

Go back to Fluorine Binding Sites List in 4a6v
Fluorine binding site 1 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:14.1
occ:1.00
 FAC A:IKY1268 0.0 14.1 1.0
CAS A:IKY1268 1.3 16.0 1.0
FAD A:IKY1268 2.1 18.2 1.0
FAE A:IKY1268 2.1 15.3 1.0
CAR A:IKY1268 2.3 13.8 1.0
CAP A:IKY1268 2.8 14.8 1.0
CAQ A:IKY1268 2.9 14.2 1.0
NAK A:IKY1268 3.0 14.7 1.0
CE2 A:PHE177 3.4 10.6 1.0
CD2 A:TYR62 3.5 18.5 1.0
CAI A:IKY1268 3.5 14.9 1.0
CZ A:PHE177 3.6 11.9 1.0
CG A:TYR62 3.6 16.7 1.0
OAM A:IKY1268 3.8 17.2 1.0
CE2 A:TYR62 3.9 19.8 1.0
CAO A:IKY1268 3.9 13.5 1.0
CB A:TYR62 4.1 18.6 1.0
SG A:CYS59 4.1 20.6 1.0
CD1 A:TYR62 4.2 17.0 1.0
CAH A:IKY1268 4.2 14.2 1.0
CA A:CYS59 4.2 14.5 1.0
CAJ A:IKY1268 4.4 15.6 1.0
CZ A:TYR62 4.4 20.7 1.0
CB A:CYS59 4.4 16.2 1.0
CE1 A:TYR62 4.5 17.6 1.0
CAG A:IKY1268 4.6 16.8 1.0
CD2 A:PHE177 4.6 11.9 1.0
O A:HOH2245 4.7 16.1 1.0
O A:HOH2244 4.7 11.4 1.0
O A:HOH2159 4.8 15.1 1.0
CAN A:IKY1268 4.9 13.8 1.0
CAF A:IKY1268 4.9 17.9 1.0
CE1 A:PHE177 4.9 10.2 1.0
O A:CYS59 5.0 15.5 1.0

Fluorine binding site 2 out of 6 in 4a6v

Go back to Fluorine Binding Sites List in 4a6v
Fluorine binding site 2 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:18.2
occ:1.00
 FAD A:IKY1268 0.0 18.2 1.0
CAS A:IKY1268 1.3 16.0 1.0
FAC A:IKY1268 2.1 14.1 1.0
FAE A:IKY1268 2.1 15.3 1.0
CAR A:IKY1268 2.3 13.8 1.0
CAI A:IKY1268 2.6 14.9 1.0
CB A:CYS59 3.2 16.2 1.0
CA A:CYS59 3.4 14.5 1.0
SG A:CYS59 3.5 20.6 1.0
CAP A:IKY1268 3.5 14.8 1.0
CD2 A:TYR65 3.7 13.6 1.0
O A:CYS59 3.8 15.5 1.0
CAG A:IKY1268 4.0 16.8 1.0
SG A:CYS70 4.0 13.6 1.0
CG A:TYR65 4.0 12.0 1.0
C A:CYS59 4.0 15.6 1.0
CE2 A:TYR65 4.1 13.2 1.0
CB A:TYR62 4.1 18.6 1.0
CD2 A:TYR62 4.2 18.5 1.0
CAQ A:IKY1268 4.3 14.2 1.0
CB A:TYR65 4.3 12.5 1.0
CG A:TYR62 4.4 16.7 1.0
NAK A:IKY1268 4.5 14.7 1.0
O A:HOH2159 4.6 15.1 1.0
CAH A:IKY1268 4.7 14.2 1.0
N A:CYS59 4.7 14.7 1.0
CZ A:TYR65 4.8 13.2 1.0
CD1 A:TYR65 4.8 14.2 1.0
CAF A:IKY1268 4.8 17.9 1.0

Fluorine binding site 3 out of 6 in 4a6v

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Fluorine binding site 3 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:15.3
occ:1.00
 FAE A:IKY1268 0.0 15.3 1.0
CAS A:IKY1268 1.3 16.0 1.0
FAC A:IKY1268 2.1 14.1 1.0
FAD A:IKY1268 2.1 18.2 1.0
CAR A:IKY1268 2.3 13.8 1.0
NAK A:IKY1268 3.0 14.7 1.0
O A:HOH2159 3.0 15.1 1.0
O A:HOH2245 3.1 16.1 1.0
CAP A:IKY1268 3.2 14.8 1.0
CAI A:IKY1268 3.3 14.9 1.0
SG A:CYS70 3.3 13.6 1.0
CAQ A:IKY1268 3.3 14.2 1.0
SG A:CYS59 3.6 20.6 1.0
O A:HOH2244 3.7 11.4 1.0
CAO A:IKY1268 4.1 13.5 1.0
CB A:CYS59 4.3 16.2 1.0
CAH A:IKY1268 4.5 14.2 1.0
CAG A:IKY1268 4.5 16.8 1.0
CZ A:PHE177 4.6 11.9 1.0
OAM A:IKY1268 4.6 17.2 1.0
NAL A:IKY1268 4.6 15.1 1.0
CAN A:IKY1268 4.8 13.8 1.0
CA A:CYS59 4.8 14.5 1.0
CB A:CYS70 4.8 11.3 1.0
CD2 A:HIS79 4.8 11.8 1.0
CE2 A:PHE177 4.9 10.6 1.0

Fluorine binding site 4 out of 6 in 4a6v

Go back to Fluorine Binding Sites List in 4a6v
Fluorine binding site 4 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1264

b:20.4
occ:1.00
 FAC B:IKY1264 0.0 20.4 1.0
CAS B:IKY1264 1.3 18.0 1.0
FAE B:IKY1264 2.2 20.1 1.0
FAD B:IKY1264 2.2 15.3 1.0
CAR B:IKY1264 2.3 16.6 1.0
OAM B:IKY1264 2.8 16.5 1.0
O B:HOH2189 3.1 0.2 1.0
CAP B:IKY1264 3.2 15.8 1.0
CAI B:IKY1264 3.3 19.6 1.0
SG B:CYS70 3.3 13.6 1.0
CAQ B:IKY1264 3.4 13.8 1.0
CG B:TYR65 3.7 12.0 1.0
CD1 B:TYR65 3.8 12.9 1.0
CD2 B:TYR65 4.0 13.1 1.0
CAJ B:IKY1264 4.1 18.1 1.0
CE1 B:TYR65 4.1 14.4 1.0
CB B:TYR65 4.3 12.6 1.0
CE2 B:TYR65 4.3 16.0 1.0
CD2 B:HIS79 4.3 15.5 1.0
CZ B:TYR65 4.3 13.9 1.0
CAH B:IKY1264 4.5 18.1 1.0
CAG B:IKY1264 4.5 18.3 1.0
NAK B:IKY1264 4.6 13.8 1.0
CG B:HIS79 4.7 12.4 1.0
CB B:CYS59 4.7 14.0 1.0
NE2 B:HIS79 4.8 16.8 1.0
SG B:CYS59 4.8 20.3 1.0
O B:HOH2155 4.8 18.9 1.0
CAO B:IKY1264 4.9 14.4 1.0
CZ3 B:TRP221 4.9 16.9 1.0
CAF B:IKY1264 5.0 18.7 1.0

Fluorine binding site 5 out of 6 in 4a6v

Go back to Fluorine Binding Sites List in 4a6v
Fluorine binding site 5 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1264

b:15.3
occ:1.00
 FAD B:IKY1264 0.0 15.3 1.0
CAS B:IKY1264 1.4 18.0 1.0
FAE B:IKY1264 2.2 20.1 1.0
FAC B:IKY1264 2.2 20.4 1.0
CAR B:IKY1264 2.4 16.6 1.0
OAM B:IKY1264 2.7 16.5 1.0
CAQ B:IKY1264 2.8 13.8 1.0
CAP B:IKY1264 2.9 15.8 1.0
NAK B:IKY1264 3.5 13.8 1.0
CAJ B:IKY1264 3.5 18.1 1.0
CAI B:IKY1264 3.6 19.6 1.0
CE2 B:PHE177 3.6 12.3 1.0
SG B:CYS59 3.7 20.3 1.0
CD2 B:TYR62 3.8 14.4 1.0
CZ B:PHE177 3.8 13.8 1.0
CAO B:IKY1264 3.9 14.4 1.0
CB B:CYS59 4.0 14.0 1.0
CA B:CYS59 4.2 14.5 1.0
CAH B:IKY1264 4.3 18.1 1.0
CE2 B:TYR62 4.3 14.3 1.0
O B:HOH2155 4.5 18.9 1.0
SG B:CYS70 4.6 13.6 1.0
O B:HOH2189 4.6 0.2 1.0
CAG B:IKY1264 4.7 18.3 1.0
CG B:TYR62 4.7 13.9 1.0
CD2 B:PHE177 4.8 14.0 1.0
CB B:TYR62 4.9 14.2 1.0
O B:CYS59 4.9 14.5 1.0
O B:HOH2224 4.9 14.5 1.0

Fluorine binding site 6 out of 6 in 4a6v

Go back to Fluorine Binding Sites List in 4a6v
Fluorine binding site 6 out of 6 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1264

b:20.1
occ:1.00
 FAE B:IKY1264 0.0 20.1 1.0
CAS B:IKY1264 1.4 18.0 1.0
FAC B:IKY1264 2.2 20.4 1.0
FAD B:IKY1264 2.2 15.3 1.0
CAR B:IKY1264 2.4 16.6 1.0
CAI B:IKY1264 2.7 19.6 1.0
CB B:TYR65 3.1 12.6 1.0
CG B:TYR65 3.4 12.0 1.0
CD2 B:TYR62 3.5 14.4 1.0
O B:CYS59 3.6 14.5 1.0
O B:TYR62 3.6 13.5 1.0
CAP B:IKY1264 3.7 15.8 1.0
CD2 B:TYR65 3.7 13.1 1.0
CB B:TYR62 3.9 14.2 1.0
CD1 B:TYR65 4.0 12.9 1.0
CA B:CYS59 4.1 14.5 1.0
CB B:CYS59 4.1 14.0 1.0
CAG B:IKY1264 4.1 18.3 1.0
CG B:TYR62 4.2 13.9 1.0
O B:HOH2189 4.2 0.2 1.0
C B:CYS59 4.3 13.4 1.0
OAM B:IKY1264 4.3 16.5 1.0
CAQ B:IKY1264 4.3 13.8 1.0
C B:TYR62 4.4 12.9 1.0
CE2 B:TYR62 4.4 14.3 1.0
CA B:TYR65 4.6 12.6 1.0
CE2 B:TYR65 4.6 16.0 1.0
CA B:TYR62 4.7 12.7 1.0
SG B:CYS59 4.8 20.3 1.0
CAH B:IKY1264 4.8 18.1 1.0
CE1 B:TYR65 4.9 14.4 1.0
CZ3 B:TRP221 4.9 16.9 1.0
N B:TYR65 5.0 12.1 1.0
CAF B:IKY1264 5.0 18.7 1.0

Reference:

F.Huguet, A.Melet, R.Alves De Sousa, A.Lieutaud, J.Chevalier, L.Maigre, P.Deschamps, A.Tomas, N.Leulliot, J.M.Pages, I.Artaud. Hydroxamic Acids As Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes. Chemmedchem V. 7 1020 2012.
ISSN: ISSN 1860-7179
PubMed: 22489069
DOI: 10.1002/CMDC.201200076
Page generated: Wed Jul 31 23:55:51 2024

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