Fluorine in PDB 4k2g: Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372

All present enzymatic activity of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372:
3.5.1.97;

The structure of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372, PDB code: 4k2g was solved by E.J.Drake, J.M.Wurst, J.R.Theriault, B.Munoz, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.49 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	120.335, 165.508, 93.988, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.8

The binding sites of Fluorine atom in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372 (pdb code 4k2g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372, PDB code: 4k2g:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372 within 5.0Å range: probe atom residue distance (Å) B Occ B:F810 b:29.0 occ:1.00 F4 B:1OQ810 0.0 29.0 1.0 C14 B:1OQ810 1.3 26.8 1.0 F2 B:1OQ810 2.1 30.1 1.0 F3 B:1OQ810 2.1 29.8 1.0 C10 B:1OQ810 2.3 23.8 1.0 C11 B:1OQ810 2.8 19.7 1.0 CZ B:PHE240 3.2 14.6 0.5 CE1 B:PHE240 3.3 12.6 0.5 N2 B:1OQ810 3.4 19.3 1.0 CE1 B:PHE240 3.5 15.5 0.5 CB B:HIS284 3.8 14.0 1.0 CD1 B:ILE274 3.8 15.1 1.0 CZ B:PHE240 3.9 12.0 0.5 CZ B:PHE248 3.9 15.6 1.0 C12 B:1OQ810 4.1 20.5 1.0 CE2 B:PHE240 4.2 13.7 0.5 CG1 B:ILE274 4.3 15.6 1.0 CD2 B:HIS284 4.3 13.7 1.0 CD1 B:PHE240 4.4 15.0 0.5 CD1 B:PHE240 4.4 16.3 0.5 CG B:HIS284 4.4 15.4 1.0 CE2 B:PHE248 4.6 17.2 1.0 C9 B:1OQ810 4.6 21.9 1.0 CG1 B:VAL403 4.6 16.3 1.0 O B:HIS284 4.8 16.2 1.0 CE1 B:PHE248 4.8 11.6 1.0 C13 B:1OQ810 4.9 20.3 1.0 CA B:HIS284 4.9 15.1 1.0 CE2 B:PHE240 4.9 12.6 0.5 C B:HIS284 4.9 15.6 1.0

Fluorine binding site 2 out of 4 in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372 within 5.0Å range: probe atom residue distance (Å) B Occ B:F810 b:30.1 occ:1.00 F2 B:1OQ810 0.0 30.1 1.0 C14 B:1OQ810 1.3 26.8 1.0 F4 B:1OQ810 2.1 29.0 1.0 F3 B:1OQ810 2.1 29.8 1.0 C10 B:1OQ810 2.3 23.8 1.0 N2 B:1OQ810 2.5 19.3 1.0 CD2 B:HIS284 3.4 13.7 1.0 CB B:HIS284 3.5 14.0 1.0 CG B:HIS284 3.5 15.4 1.0 C11 B:1OQ810 3.5 19.7 1.0 CG2 B:VAL403 3.6 14.8 1.0 CG1 B:VAL403 3.7 16.3 1.0 CZ2 B:TRP378 3.8 17.6 1.0 C9 B:1OQ810 3.8 21.9 1.0 CH2 B:TRP378 4.1 14.8 1.0 CB B:VAL403 4.2 16.9 1.0 NE2 B:HIS284 4.4 14.9 1.0 C8 B:1OQ810 4.4 20.1 1.0 N1 B:1OQ810 4.5 18.8 1.0 ND1 B:HIS284 4.5 14.8 1.0 C12 B:1OQ810 4.6 20.5 1.0 C13 B:1OQ810 4.7 20.3 1.0 C7 B:1OQ810 4.7 22.2 1.0 CZ B:PHE240 4.7 14.6 0.5 CE2 B:TRP378 4.8 15.3 1.0 CA B:HIS284 4.9 15.1 1.0 CE1 B:HIS284 4.9 15.8 1.0

Fluorine binding site 3 out of 4 in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372 within 5.0Å range: probe atom residue distance (Å) B Occ B:F810 b:29.8 occ:1.00 F3 B:1OQ810 0.0 29.8 1.0 C14 B:1OQ810 1.3 26.8 1.0 F2 B:1OQ810 2.1 30.1 1.0 F4 B:1OQ810 2.1 29.0 1.0 C10 B:1OQ810 2.3 23.8 1.0 C11 B:1OQ810 3.1 19.7 1.0 N2 B:1OQ810 3.1 19.3 1.0 CB B:ASN273 3.4 16.1 1.0 CD2 B:HIS284 4.0 13.7 1.0 CG1 B:ILE274 4.0 15.6 1.0 CZ B:PHE248 4.1 15.6 1.0 CE2 B:PHE248 4.1 17.2 1.0 CG B:ASN273 4.2 20.7 1.0 CD1 B:ILE274 4.3 15.1 1.0 C9 B:1OQ810 4.3 21.9 1.0 O B:ASN273 4.3 17.2 1.0 C12 B:1OQ810 4.3 20.5 1.0 CD1 B:LEU266 4.3 21.9 1.0 C B:ASN273 4.4 15.3 1.0 CA B:ASN273 4.4 16.0 1.0 CZ2 B:TRP378 4.5 17.6 1.0 OD1 B:ASN273 4.5 25.3 1.0 CG B:HIS284 4.6 15.4 1.0 CB B:HIS284 4.7 14.0 1.0 C13 B:1OQ810 4.8 20.3 1.0 CG B:LEU266 4.9 23.2 1.0 CH2 B:TRP378 4.9 14.8 1.0 NE2 B:HIS284 4.9 14.9 1.0 ND2 B:ASN273 5.0 24.6 1.0

Fluorine binding site 4 out of 4 in the Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Pseudomonas Aeruginosa Pvdq Bound to Brd-A33442372 within 5.0Å range: probe atom residue distance (Å) B Occ B:F810 b:27.2 occ:1.00 F1 B:1OQ810 0.0 27.2 1.0 C1 B:1OQ810 1.4 23.8 1.0 C6 B:1OQ810 2.4 21.7 1.0 C2 B:1OQ810 2.4 19.0 1.0 CG2 B:VAL374 3.3 12.8 1.0 CG2 A:THR166 3.4 7.8 1.0 C5 B:1OQ810 3.6 17.2 1.0 C3 B:1OQ810 3.7 19.7 1.0 CG1 B:VAL374 3.8 13.5 1.0 CD1 B:LEU269 3.8 10.2 1.0 CD2 B:LEU375 3.9 8.9 1.0 C4 B:1OQ810 4.1 20.8 1.0 CB B:VAL374 4.2 15.3 1.0 O A:THR166 4.2 13.3 1.0 CD2 B:LEU269 4.4 16.9 1.0 CB A:THR166 4.4 11.9 1.0 CA A:THR166 4.4 11.7 1.0 CB A:LEU169 4.5 16.9 1.0 OG1 A:THR166 4.5 11.9 1.0 C A:THR166 4.7 12.3 1.0 CG B:LEU269 4.8 16.9 1.0 CG B:LEU375 4.9 14.4 1.0 CD2 A:LEU169 4.9 21.9 1.0 CZ3 B:TRP378 4.9 18.7 1.0

J.M.Wurst, E.J.Drake, J.R.Theriault, I.T.Jewett, L.Verplank, J.R.Perez, S.Dandapani, M.Palmer, S.M.Moskowitz, S.L.Schreiber, B.Munoz, A.M.Gulick. Identification of Inhibitors of Pvdq, An Enzyme Involved in the Synthesis of the Siderophore Pyoverdine. Acs Chem.Biol. V. 9 1536 2014.
ISSN: ISSN 1554-8929
PubMed: 24824984
DOI: 10.1021/CB5001586