Fluorine in PDB 7ue7: PANK3 Complex Structure with Compound Pz-3883

All present enzymatic activity of PANK3 Complex Structure with Compound Pz-3883:
2.7.1.33;

The structure of PANK3 Complex Structure with Compound Pz-3883, PDB code: 7ue7 was solved by S.W.White, M.Yun, R.E.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.15 / 1.55
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.213, 98.213, 69.24, 90, 90, 120
R / Rfree (%)	18 / 19.6

The structure of PANK3 Complex Structure with Compound Pz-3883 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the PANK3 Complex Structure with Compound Pz-3883 (pdb code 7ue7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PANK3 Complex Structure with Compound Pz-3883, PDB code: 7ue7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PANK3 Complex Structure with Compound Pz-3883


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PANK3 Complex Structure with Compound Pz-3883 within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:32.7 occ:0.58 F16 A:NE3503 0.0 32.7 0.6 C26 A:NE3503 1.3 33.7 0.4 C05 A:NE3503 1.4 34.6 0.6 C25 A:NE3503 2.4 30.6 0.4 C04 A:NE3503 2.4 31.8 0.4 C06 A:NE3503 2.4 29.6 0.6 C04 A:NE3503 2.4 30.7 0.6 C22 A:NE3503 2.8 35.4 0.4 C22 A:NE3503 2.8 35.3 0.6 N A:VAL194 3.1 19.1 1.0 C A:GLY193 3.2 26.0 1.0 C A:VAL194 3.4 20.2 1.0 O A:VAL194 3.5 20.3 1.0 CA A:GLY193 3.6 21.1 1.0 OG A:SER195 3.6 26.8 1.0 C07 A:NE3503 3.6 29.7 0.4 C05 A:NE3503 3.6 29.9 0.4 C07 A:NE3503 3.7 29.7 0.6 O A:GLY193 3.7 30.7 1.0 C26 A:NE3503 3.7 29.9 0.6 CA A:VAL194 3.7 20.0 1.0 O A:HOH736 3.8 39.9 1.0 N A:SER195 3.8 18.4 1.0 O A:HOH626 4.0 42.5 1.0 N A:GLY193 4.0 22.1 1.0 C06 A:NE3503 4.1 30.5 0.4 C24 A:NE3503 4.1 38.0 0.4 C24 A:NE3503 4.1 38.2 0.6 C25 A:NE3503 4.2 29.8 0.6 C23 A:NE3503 4.2 37.7 0.4 NH2 A:ARG207 4.2 25.2 1.0 O1G A:ANP501 4.3 31.9 1.0 C23 A:NE3503 4.3 37.8 0.6 CA A:SER195 4.5 18.6 1.0 O A:THR211 4.5 23.8 1.0 CB A:SER195 4.6 22.5 1.0 F16 A:NE3503 4.8 34.6 0.4 C08 A:NE3503 4.9 36.5 0.4 C08 A:NE3503 4.9 36.6 0.6

Fluorine binding site 2 out of 2 in the PANK3 Complex Structure with Compound Pz-3883


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PANK3 Complex Structure with Compound Pz-3883 within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:34.6 occ:0.42 F16 A:NE3503 0.0 34.6 0.4 C26 A:NE3503 1.3 29.9 0.6 C05 A:NE3503 1.4 29.9 0.4 C25 A:NE3503 2.3 29.8 0.6 C06 A:NE3503 2.4 30.5 0.4 C04 A:NE3503 2.4 30.7 0.6 C04 A:NE3503 2.4 31.8 0.4 C23 A:NE3503 2.8 37.8 0.6 C22 A:NE3503 2.9 35.3 0.6 C23 A:NE3503 3.0 37.7 0.4 C22 A:NE3503 3.0 35.4 0.4 C24 A:NE3503 3.1 38.2 0.6 C24 A:NE3503 3.1 38.0 0.4 C07 A:NE3503 3.6 29.7 0.6 C05 A:NE3503 3.6 34.6 0.6 C07 A:NE3503 3.7 29.7 0.4 C26 A:NE3503 3.7 33.7 0.4 C06 A:NE3503 4.1 29.6 0.6 C25 A:NE3503 4.2 30.6 0.4 NH2 A:ARG207 4.6 25.2 1.0 F16 A:NE3503 4.8 32.7 0.6 C08 A:NE3503 4.8 36.6 0.6 C08 A:NE3503 4.9 36.5 0.4

R.Tangallapally, A.Edwards, C.Subramanian, L.K.Sharma, M.Yun, S.W.White, S.Jackowski, C.O.Rock, R.E.Lee. Discovery of Hpank Activators with Improved Pharmacological Properties To Be Published.