Fluorine in PDB 4dz7: Hca II in Complex with Novel Sulfonamide Inhibitors Set D

All present enzymatic activity of Hca II in Complex with Novel Sulfonamide Inhibitors Set D:
4.2.1.1;

The structure of Hca II in Complex with Novel Sulfonamide Inhibitors Set D, PDB code: 4dz7 was solved by M.Aggarwal, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.35 / 1.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.289, 41.280, 72.056, 90.00, 104.13, 90.00
R / Rfree (%)	15.6 / 17.8

The structure of Hca II in Complex with Novel Sulfonamide Inhibitors Set D also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D (pdb code 4dz7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D, PDB code: 4dz7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hca II in Complex with Novel Sulfonamide Inhibitors Set D within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:16.6 occ:0.67 FAF A:D02303 0.0 16.6 0.7 CAP A:D02303 1.3 12.0 0.7 HG1 A:THR200 2.2 24.8 1.0 CAR A:D02303 2.4 12.7 0.7 CAT A:D02303 2.4 12.8 0.7 OG1 A:THR200 2.5 20.6 1.0 FAH A:D02303 2.7 15.0 0.7 NAV A:D02303 2.7 17.3 0.7 HD13 A:LEU198 2.7 13.8 1.0 HB3 A:LEU198 3.0 12.6 1.0 HD2 A:PRO202 3.2 13.5 1.0 NAL A:D02303 3.2 26.2 0.7 O A:THR200 3.3 10.4 1.0 O A:PRO201 3.3 12.7 1.0 CAJ A:D02303 3.5 30.4 0.7 CAQ A:D02303 3.6 18.4 0.7 H A:THR200 3.6 11.8 1.0 CD1 A:LEU198 3.7 11.5 1.0 CAU A:D02303 3.7 12.7 0.7 HD22 A:LEU198 3.8 16.4 1.0 CB A:THR200 3.8 13.6 1.0 C A:THR200 3.9 9.3 1.0 CB A:LEU198 3.9 10.5 1.0 O A:HOH608 3.9 21.9 1.0 HD12 A:LEU198 4.0 13.8 1.0 C A:PRO201 4.0 11.2 1.0 CD A:PRO202 4.0 11.2 1.0 NAK A:D02303 4.1 21.1 0.7 CAS A:D02303 4.1 19.9 0.7 HB2 A:LEU198 4.2 12.6 1.0 CG A:LEU198 4.2 11.0 1.0 CA A:THR200 4.2 9.9 1.0 N A:THR200 4.3 9.9 1.0 CAO A:D02303 4.3 25.4 0.7 HD11 A:LEU198 4.3 13.8 1.0 N A:PRO202 4.3 11.1 1.0 HB A:THR200 4.3 16.3 1.0 HD3 A:PRO202 4.4 13.5 1.0 H A:LEU203 4.4 11.3 1.0 CD2 A:LEU198 4.5 13.6 1.0 HG23 A:THR200 4.5 15.9 1.0 CG2 A:THR200 4.6 13.3 1.0 O A:HOH562 4.7 38.4 1.0 N A:PRO201 4.7 11.2 1.0 FAG A:D02303 4.7 19.6 0.7 HG21 A:THR200 4.8 15.9 1.0 H A:THR199 5.0 11.2 1.0

Fluorine binding site 2 out of 4 in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hca II in Complex with Novel Sulfonamide Inhibitors Set D within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:19.6 occ:0.67 FAG A:D02303 0.0 19.6 0.7 CAQ A:D02303 1.4 18.4 0.7 CAS A:D02303 2.3 19.9 0.7 CAT A:D02303 2.4 12.8 0.7 FAI A:D02303 2.6 26.2 0.7 HZ A:PHE131 2.7 19.3 1.0 NAV A:D02303 2.9 17.3 0.7 HE21 A:GLN92 3.0 19.1 1.0 HG11 A:VAL121 3.1 12.7 1.0 HE22 A:GLN92 3.3 19.1 1.0 NE2 A:GLN92 3.4 15.9 1.0 CZ A:PHE131 3.5 16.1 1.0 NAL A:D02303 3.5 26.2 0.7 CAJ A:D02303 3.6 30.4 0.7 CAP A:D02303 3.6 12.0 0.7 CAU A:D02303 3.6 12.7 0.7 HG21 A:VAL121 3.7 11.3 1.0 O A:HOH515 3.8 27.4 1.0 HE1 A:PHE131 3.8 18.3 1.0 HD22 A:LEU198 3.9 16.4 1.0 CAR A:D02303 3.9 12.7 0.7 CE1 A:PHE131 4.0 15.3 1.0 CG1 A:VAL121 4.0 10.6 1.0 HG13 A:VAL121 4.3 12.7 1.0 NAK A:D02303 4.4 21.1 0.7 CE2 A:PHE131 4.4 16.6 1.0 CAO A:D02303 4.4 25.4 0.7 HE2 A:PHE131 4.5 19.9 1.0 HD11 A:LEU141 4.5 13.9 1.0 CG2 A:VAL121 4.5 9.4 1.0 CD A:GLN92 4.5 11.4 1.0 HD13 A:LEU141 4.6 13.9 1.0 HE1 A:HIS94 4.6 9.9 1.0 HG12 A:VAL121 4.6 12.7 1.0 HD21 A:LEU198 4.7 16.4 1.0 HG22 A:VAL121 4.7 11.3 1.0 CD2 A:LEU198 4.7 13.6 1.0 FAF A:D02303 4.7 16.6 0.7 CB A:VAL121 4.8 9.4 1.0 HB A:VAL121 4.9 11.3 1.0 HG2 A:GLN92 4.9 13.9 1.0 CD1 A:LEU141 4.9 11.6 1.0 HG3 A:GLN92 5.0 13.9 1.0

Fluorine binding site 3 out of 4 in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hca II in Complex with Novel Sulfonamide Inhibitors Set D within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:15.0 occ:0.67 FAH A:D02303 0.0 15.0 0.7 CAR A:D02303 1.4 12.7 0.7 HG1 A:THR200 2.0 24.8 1.0 H A:THR200 2.1 11.8 1.0 CAU A:D02303 2.3 12.7 0.7 CAP A:D02303 2.4 12.0 0.7 HB3 A:LEU198 2.5 12.6 1.0 H A:THR199 2.5 11.2 1.0 O A:HOH608 2.7 21.9 1.0 FAF A:D02303 2.7 16.6 0.7 N A:THR200 2.8 9.9 1.0 OG1 A:THR200 2.8 20.6 1.0 SAW A:D02303 3.0 11.8 0.7 HG23 A:THR200 3.0 15.9 1.0 OAD A:D02303 3.0 9.2 0.7 N A:THR199 3.0 9.3 1.0 NAB A:D02303 3.1 4.3 0.7 CB A:LEU198 3.4 10.5 1.0 HA A:LEU198 3.5 11.3 1.0 CAS A:D02303 3.5 19.9 0.7 CB A:THR200 3.5 13.6 1.0 CA A:THR200 3.6 9.9 1.0 CAT A:D02303 3.6 12.8 0.7 HD22 A:LEU198 3.7 16.4 1.0 CG2 A:THR200 3.7 13.3 1.0 C A:LEU198 3.7 9.2 1.0 C A:THR199 3.7 8.4 1.0 CA A:LEU198 3.7 9.4 1.0 O A:THR200 3.7 10.4 1.0 CA A:THR199 3.8 9.0 1.0 OG1 A:THR199 3.9 8.8 1.0 CAQ A:D02303 4.0 18.4 0.7 HB2 A:LEU198 4.0 12.6 1.0 HG21 A:THR200 4.1 15.9 1.0 C A:THR200 4.1 9.3 1.0 HD13 A:LEU198 4.1 13.8 1.0 CD2 A:LEU198 4.3 13.6 1.0 CG A:LEU198 4.3 11.0 1.0 OAE A:D02303 4.4 10.2 0.7 HG22 A:THR200 4.4 15.9 1.0 HB A:THR200 4.5 16.3 1.0 CB A:THR199 4.5 8.5 1.0 HD23 A:LEU198 4.5 16.4 1.0 HG1 A:THR199 4.5 10.5 1.0 HA A:THR200 4.5 11.8 1.0 FAI A:D02303 4.6 26.2 0.7 O A:LEU198 4.7 9.6 1.0 HA A:THR199 4.7 10.7 1.0 NAV A:D02303 4.7 17.3 0.7 CD1 A:LEU198 4.7 11.5 1.0 O A:THR199 4.8 9.5 1.0 HG23 A:THR199 4.9 11.1 1.0 ZN A:ZN301 4.9 9.9 1.0

Fluorine binding site 4 out of 4 in the Hca II in Complex with Novel Sulfonamide Inhibitors Set D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hca II in Complex with Novel Sulfonamide Inhibitors Set D within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:26.2 occ:0.67 FAI A:D02303 0.0 26.2 0.7 CAS A:D02303 1.3 19.9 0.7 HG21 A:VAL121 2.2 11.3 1.0 CAU A:D02303 2.3 12.7 0.7 CAQ A:D02303 2.4 18.4 0.7 OAE A:D02303 2.5 10.2 0.7 HG22 A:VAL121 2.6 11.3 1.0 FAG A:D02303 2.6 19.6 0.7 HE1 A:HIS94 2.6 9.9 1.0 CG2 A:VAL121 2.8 9.4 1.0 HG11 A:VAL121 3.0 12.7 1.0 SAW A:D02303 3.0 11.8 0.7 HG13 A:VAL121 3.4 12.7 1.0 CG1 A:VAL121 3.5 10.6 1.0 HG23 A:VAL121 3.5 11.3 1.0 CAR A:D02303 3.5 12.7 0.7 HE22 A:GLN92 3.5 19.1 1.0 CE1 A:HIS94 3.5 8.3 1.0 CAT A:D02303 3.7 12.8 0.7 CB A:VAL121 3.7 9.4 1.0 OAD A:D02303 3.9 9.2 0.7 HD22 A:LEU198 3.9 16.4 1.0 NE2 A:GLN92 3.9 15.9 1.0 HE21 A:GLN92 4.1 19.1 1.0 HG21 A:VAL143 4.1 12.7 1.0 CAP A:D02303 4.1 12.0 0.7 NAB A:D02303 4.2 4.3 0.7 HB A:VAL121 4.2 11.3 1.0 HG22 A:VAL143 4.2 12.7 1.0 O A:HOH608 4.3 21.9 1.0 HD1 A:HIS94 4.4 10.8 1.0 ND1 A:HIS94 4.4 9.0 1.0 HG12 A:VAL121 4.4 12.7 1.0 HD13 A:LEU141 4.4 13.9 1.0 NE2 A:HIS94 4.5 7.9 1.0 FAH A:D02303 4.6 15.0 0.7 CG2 A:VAL143 4.6 10.6 1.0 CD2 A:LEU198 4.6 13.6 1.0 HD23 A:LEU198 4.7 16.4 1.0 CD A:GLN92 4.7 11.4 1.0 HB3 A:HIS119 4.7 7.7 1.0 O A:HOH515 4.8 27.4 1.0 HG11 A:VAL143 4.8 12.2 1.0 HZ A:PHE131 4.8 19.3 1.0 HA A:VAL121 4.9 8.9 1.0 NAV A:D02303 4.9 17.3 0.7 HD21 A:LEU198 4.9 16.4 1.0 OE1 A:GLN92 4.9 10.7 1.0 HD12 A:LEU141 4.9 13.9 1.0 CA A:VAL121 4.9 7.4 1.0 ZN A:ZN301 4.9 9.9 1.0

M.Aggarwal, R.Mckenna. Hca II in Complex with Novel Sulfonamide Inhibitors Set D To Be Published.