Fluorine in PDB 3dea: Glomerella Cingulata Petfp-Cutinase Complex

All present enzymatic activity of Glomerella Cingulata Petfp-Cutinase Complex:
3.1.1.74;

The structure of Glomerella Cingulata Petfp-Cutinase Complex, PDB code: 3dea was solved by M.P.Nyon, D.W.Rice, J.M.Berrisford, A.M.Hounslow, A.J.G.Moir, H.Huang, S.Nathan, N.M.Mahadi, A.B.Farah Diba, C.J.Craven, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.47 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.320, 88.320, 123.690, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 24.8

The binding sites of Fluorine atom in the Glomerella Cingulata Petfp-Cutinase Complex (pdb code 3dea). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Glomerella Cingulata Petfp-Cutinase Complex, PDB code: 3dea:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:41.0 occ:1.00 F2 A:HZH401 0.0 41.0 1.0 C11 A:HZH401 1.3 49.5 1.0 F1 A:HZH401 2.1 48.5 1.0 F3 A:HZH401 2.2 50.0 1.0 C10 A:HZH401 2.4 50.3 1.0 OG A:SER136 2.8 37.8 1.0 C9 A:HZH401 3.1 57.5 1.0 S A:HZH401 3.2 62.6 1.0 C8 A:HZH401 3.4 70.7 1.0 O1 A:HZH401 3.6 48.4 1.0 CB A:SER136 3.8 34.5 1.0 O A:HOH432 4.0 45.0 1.0 C7 A:HZH401 4.9 76.4 1.0 C4 A:HZH401 4.9 81.0 1.0

Fluorine binding site 2 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.5 occ:1.00 F1 A:HZH401 0.0 48.5 1.0 C11 A:HZH401 1.3 49.5 1.0 F2 A:HZH401 2.1 41.0 1.0 F3 A:HZH401 2.2 50.0 1.0 C10 A:HZH401 2.3 50.3 1.0 O1 A:HZH401 2.7 48.4 1.0 OG A:SER136 2.9 37.8 1.0 CB A:SER136 3.1 34.5 1.0 CB A:ALA56 3.3 30.8 1.0 N A:SER57 3.7 36.2 1.0 C9 A:HZH401 3.7 57.5 1.0 CA A:ALA56 4.1 32.1 1.0 O A:HOH480 4.2 55.5 1.0 CB A:SER57 4.3 37.5 1.0 O A:SER57 4.3 38.7 1.0 C A:ALA56 4.3 33.8 1.0 OG A:SER57 4.5 39.0 1.0 CA A:SER57 4.5 37.9 1.0 CA A:SER136 4.6 33.2 1.0 S A:HZH401 4.6 62.6 1.0 CZ A:TYR135 4.9 36.1 1.0 O A:HOH432 4.9 45.0 1.0 C A:SER57 4.9 38.6 1.0 N A:GLN137 5.0 29.9 1.0 CE2 A:TYR135 5.0 36.1 1.0 C8 A:HZH401 5.0 70.7 1.0

Fluorine binding site 3 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.0 occ:1.00 F3 A:HZH401 0.0 50.0 1.0 C11 A:HZH401 1.3 49.5 1.0 F2 A:HZH401 2.2 41.0 1.0 F1 A:HZH401 2.2 48.5 1.0 C10 A:HZH401 2.4 50.3 1.0 C9 A:HZH401 2.9 57.5 1.0 O1 A:HZH401 2.9 48.4 1.0 CB A:SER57 3.1 37.5 1.0 OG A:SER57 3.5 39.0 1.0 C8 A:HZH401 3.5 70.7 1.0 CD2 A:LEU97 3.7 39.0 1.0 S A:HZH401 3.9 62.6 1.0 OG A:SER136 4.0 37.8 1.0 N A:SER57 4.0 36.2 1.0 O A:SER57 4.0 38.7 1.0 CA A:SER57 4.1 37.9 1.0 C A:SER57 4.5 38.6 1.0 CB A:SER136 4.7 34.5 1.0 C7 A:HZH401 4.9 76.4 1.0 CG A:LEU97 5.0 40.5 1.0

Fluorine binding site 4 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:48.7 occ:1.00 F2 B:HZH402 0.0 48.7 1.0 C11 B:HZH402 1.3 50.9 1.0 F3 B:HZH402 2.1 51.1 1.0 F1 B:HZH402 2.2 47.7 1.0 C10 B:HZH402 2.3 50.6 1.0 C9 B:HZH402 2.8 57.1 1.0 O1 B:HZH402 2.9 44.7 1.0 CB B:SER57 3.4 38.2 1.0 OG B:SER57 3.6 37.1 1.0 S B:HZH402 3.8 64.3 1.0 OG B:SER136 4.0 39.6 1.0 O B:SER57 4.1 39.8 1.0 N B:SER57 4.1 37.4 1.0 CA B:SER57 4.2 38.5 1.0 CD1 B:LEU97 4.3 53.6 1.0 C B:SER57 4.6 39.7 1.0 CB B:SER136 4.6 39.4 1.0 CB B:ALA56 4.8 36.5 1.0

Fluorine binding site 5 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:47.7 occ:1.00 F1 B:HZH402 0.0 47.7 1.0 C11 B:HZH402 1.3 50.9 1.0 F3 B:HZH402 2.1 51.1 1.0 F2 B:HZH402 2.2 48.7 1.0 C10 B:HZH402 2.3 50.6 1.0 S B:HZH402 2.9 64.3 1.0 OG B:SER136 2.9 39.6 1.0 C9 B:HZH402 2.9 57.1 1.0 O1 B:HZH402 3.6 44.7 1.0 CB B:SER136 3.8 39.4 1.0 C8 B:HZH402 4.5 72.1 1.0

Fluorine binding site 6 out of 6 in the Glomerella Cingulata Petfp-Cutinase Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Glomerella Cingulata Petfp-Cutinase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:51.1 occ:1.00 F3 B:HZH402 0.0 51.1 1.0 C11 B:HZH402 1.3 50.9 1.0 F1 B:HZH402 2.1 47.7 1.0 F2 B:HZH402 2.1 48.7 1.0 C10 B:HZH402 2.4 50.6 1.0 O1 B:HZH402 2.8 44.7 1.0 OG B:SER136 3.0 39.6 1.0 CB B:SER136 3.1 39.4 1.0 CB B:ALA56 3.3 36.5 1.0 C9 B:HZH402 3.7 57.1 1.0 N B:SER57 4.1 37.4 1.0 CA B:ALA56 4.3 35.6 1.0 S B:HZH402 4.5 64.3 1.0 CZ B:TYR135 4.5 41.0 1.0 O B:SER57 4.6 39.8 1.0 C B:ALA56 4.6 36.3 1.0 CA B:SER136 4.6 38.1 1.0 CB B:SER57 4.6 38.2 1.0 OG B:SER57 4.7 37.1 1.0 OH B:TYR135 4.7 43.1 1.0 CE2 B:TYR135 4.7 38.6 1.0 CE1 B:TYR135 4.8 40.3 1.0 CA B:SER57 4.9 38.5 1.0 N B:GLN137 5.0 36.6 1.0

M.P.Nyon, D.W.Rice, J.M.Berrisford, A.M.Hounslow, A.J.G.Moir, H.Huang, S.Nathan, N.M.Mahadi, F.D.A.Bakar, C.J.Craven. Catalysis By Glomerella Cingulata Cutinase Requires Conformational Cycling Between the Active and Inactive States of Its Catalytic Triad J.Mol.Biol. V. 385 226 2009.
ISSN: ISSN 0022-2836
PubMed: 18983850
DOI: 10.1016/J.JMB.2008.10.050