Fluorine in PDB 4dz9: 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: 4dz9 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)	23.86 / 1.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.250, 41.304, 72.006, 90.00, 104.09, 90.00
R / Rfree (%)	16.3 / 18.7

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 4dz9). 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: 4dz9:
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:20.9 occ:0.72 FAD A:ID4303 0.0 20.9 0.7 CAR A:ID4303 1.3 20.3 0.7 O A:HOH582 1.7 30.8 0.5 CAV A:ID4303 2.3 16.3 0.7 CAT A:ID4303 2.4 22.0 0.7 FAF A:ID4303 2.7 27.4 0.7 HZ A:PHE131 2.7 20.7 1.0 NAY A:ID4303 2.8 18.1 0.7 HE21 A:GLN92 3.0 20.4 1.0 NAP A:ID4303 3.2 30.3 0.7 HG11 A:VAL121 3.2 12.7 1.0 O A:HOH581 3.4 28.8 0.2 HE22 A:GLN92 3.4 20.4 1.0 NE2 A:GLN92 3.5 17.0 1.0 CZ A:PHE131 3.5 17.2 1.0 CAS A:ID4303 3.6 14.1 0.7 CAW A:ID4303 3.6 13.9 0.7 CAH A:ID4303 3.7 29.4 0.7 O A:HOH573 3.7 20.5 0.4 HG21 A:VAL121 3.8 12.5 1.0 HD22 A:LEU198 3.9 16.9 1.0 HE1 A:PHE131 4.0 16.9 1.0 CAU A:ID4303 4.1 14.7 0.7 CE1 A:PHE131 4.1 14.1 1.0 NAO A:ID4303 4.2 31.3 0.7 CG1 A:VAL121 4.2 10.6 1.0 HE2 A:PHE131 4.3 22.2 1.0 CE2 A:PHE131 4.4 18.5 1.0 HD21 A:LEU141 4.4 15.0 1.0 HG13 A:VAL121 4.4 12.7 1.0 CAQ A:ID4303 4.5 29.9 0.7 CD A:GLN92 4.6 11.6 1.0 FAE A:ID4303 4.7 17.1 0.7 HD21 A:LEU198 4.7 16.9 1.0 CG2 A:VAL121 4.7 10.4 1.0 HE1 A:HIS94 4.7 11.0 1.0 HG12 A:VAL121 4.7 12.7 1.0 CD2 A:LEU198 4.7 14.1 1.0 HD23 A:LEU141 4.8 15.0 1.0 O A:HOH573 4.8 28.9 0.6 HG2 A:GLN92 4.8 14.5 1.0 HG22 A:VAL121 4.9 12.5 1.0 CB A:VAL121 4.9 10.4 1.0 HG3 A:GLN92 5.0 14.5 1.0 HD13 A:LEU198 5.0 14.0 1.0 HB A:VAL121 5.0 12.4 1.0 O A:HOH551 5.0 20.3 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:27.4 occ:0.72 FAF A:ID4303 0.0 27.4 0.7 CAT A:ID4303 1.3 22.0 0.7 HG21 A:VAL121 2.2 12.5 1.0 CAR A:ID4303 2.3 20.3 0.7 CAW A:ID4303 2.3 13.9 0.7 HE1 A:HIS94 2.6 11.0 1.0 OAC A:ID4303 2.7 12.8 0.7 FAD A:ID4303 2.7 20.9 0.7 HG22 A:VAL121 2.7 12.5 1.0 CG2 A:VAL121 2.8 10.4 1.0 HG11 A:VAL121 2.9 12.7 1.0 SAZ A:ID4303 3.1 12.1 0.7 O A:HOH581 3.4 28.8 0.2 HG13 A:VAL121 3.4 12.7 1.0 CG1 A:VAL121 3.5 10.6 1.0 CE1 A:HIS94 3.5 9.1 1.0 HE22 A:GLN92 3.5 20.4 1.0 HG23 A:VAL121 3.6 12.5 1.0 CAU A:ID4303 3.6 14.7 0.7 CAV A:ID4303 3.6 16.3 0.7 CB A:VAL121 3.7 10.4 1.0 NE2 A:GLN92 3.8 17.0 1.0 HD22 A:LEU198 3.9 16.9 1.0 OAB A:ID4303 4.0 9.8 0.7 HE21 A:GLN92 4.0 20.4 1.0 CAS A:ID4303 4.1 14.1 0.7 O A:HOH582 4.1 30.8 0.5 HG21 A:VAL143 4.1 14.1 1.0 O A:HOH551 4.2 20.3 1.0 HB A:VAL121 4.2 12.4 1.0 NAA A:ID4303 4.2 7.3 0.7 HG22 A:VAL143 4.3 14.1 1.0 HD1 A:HIS94 4.3 11.7 1.0 ND1 A:HIS94 4.3 9.8 1.0 HG12 A:VAL121 4.4 12.7 1.0 HD23 A:LEU141 4.4 15.0 1.0 NE2 A:HIS94 4.4 9.3 1.0 CD A:GLN92 4.5 11.6 1.0 O A:HOH573 4.6 20.5 0.4 CD2 A:LEU198 4.7 14.1 1.0 FAG A:ID4303 4.7 15.9 0.7 CG2 A:VAL143 4.7 11.7 1.0 HD23 A:LEU198 4.7 16.9 1.0 HB3 A:HIS119 4.8 10.0 1.0 HZ A:PHE131 4.8 20.7 1.0 NAY A:ID4303 4.8 18.1 0.7 OE1 A:GLN92 4.8 11.8 1.0 HA A:VAL121 4.9 10.0 1.0 HD21 A:LEU141 4.9 15.0 1.0 HD21 A:LEU198 4.9 16.9 1.0 HG11 A:VAL143 5.0 12.6 1.0 CA A:VAL121 5.0 8.4 1.0 ZN A:ZN301 5.0 11.4 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:15.9 occ:0.72 FAG A:ID4303 0.0 15.9 0.7 CAU A:ID4303 1.3 14.7 0.7 H A:THR200 2.0 13.8 1.0 HG1 A:THR200 2.2 27.6 1.0 CAS A:ID4303 2.3 14.1 0.7 CAW A:ID4303 2.4 13.9 0.7 HB3 A:LEU198 2.5 13.5 1.0 H A:THR199 2.5 12.2 1.0 FAE A:ID4303 2.7 17.1 0.7 O A:HOH551 2.7 20.3 1.0 N A:THR200 2.8 11.5 1.0 HG23 A:THR200 2.9 15.5 1.0 O A:HOH583 2.9 12.9 0.3 OG1 A:THR200 3.0 23.0 1.0 N A:THR199 3.0 10.2 1.0 SAZ A:ID4303 3.0 12.1 0.7 OAB A:ID4303 3.0 9.8 0.7 NAA A:ID4303 3.2 7.3 0.7 CB A:LEU198 3.4 11.3 1.0 HA A:LEU198 3.4 12.7 1.0 CB A:THR200 3.5 16.5 1.0 CG2 A:THR200 3.6 12.9 1.0 CAV A:ID4303 3.6 16.3 0.7 CAT A:ID4303 3.6 22.0 0.7 CA A:THR200 3.6 11.9 1.0 C A:LEU198 3.6 10.5 1.0 C A:THR199 3.6 10.3 1.0 CA A:LEU198 3.7 10.6 1.0 HD22 A:LEU198 3.7 16.9 1.0 O A:THR200 3.7 10.9 1.0 OG1 A:THR199 3.8 10.2 1.0 CA A:THR199 3.8 9.9 1.0 HB2 A:LEU198 4.0 13.5 1.0 O A:HOH581 4.0 28.8 0.2 HG21 A:THR200 4.0 15.5 1.0 O A:HOH584 4.0 22.0 0.6 CAR A:ID4303 4.0 20.3 0.7 C A:THR200 4.1 10.3 1.0 HD13 A:LEU198 4.1 14.0 1.0 CG A:LEU198 4.3 11.2 1.0 HG22 A:THR200 4.3 15.5 1.0 CD2 A:LEU198 4.3 14.1 1.0 OAC A:ID4303 4.4 12.8 0.7 CB A:THR199 4.4 9.3 1.0 HG1 A:THR199 4.4 12.2 1.0 HA A:THR200 4.5 14.3 1.0 HB A:THR200 4.5 19.8 1.0 HD23 A:LEU198 4.5 16.9 1.0 O A:LEU198 4.6 10.4 1.0 HA A:THR199 4.6 11.9 1.0 FAF A:ID4303 4.7 27.4 0.7 O A:THR199 4.7 10.7 1.0 NAY A:ID4303 4.7 18.1 0.7 CD1 A:LEU198 4.7 11.7 1.0 HG23 A:THR199 4.8 12.0 1.0 ZN A:ZN301 5.0 11.4 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:17.1 occ:0.72 FAE A:ID4303 0.0 17.1 0.7 CAS A:ID4303 1.3 14.1 0.7 O A:HOH584 1.7 22.0 0.6 HG1 A:THR200 2.1 27.6 1.0 CAV A:ID4303 2.3 16.3 0.7 CAU A:ID4303 2.4 14.7 0.7 OG1 A:THR200 2.6 23.0 1.0 HD13 A:LEU198 2.7 14.0 1.0 FAG A:ID4303 2.7 15.9 0.7 NAY A:ID4303 2.7 18.1 0.7 HB3 A:LEU198 2.9 13.5 1.0 HD2 A:PRO202 3.2 16.7 1.0 O A:THR200 3.3 10.9 1.0 CAH A:ID4303 3.3 29.4 0.7 NAP A:ID4303 3.4 30.3 0.7 O A:PRO201 3.4 14.5 1.0 H A:THR200 3.6 13.8 1.0 CD1 A:LEU198 3.6 11.7 1.0 CAR A:ID4303 3.6 20.3 0.7 CAW A:ID4303 3.7 13.9 0.7 HD22 A:LEU198 3.7 16.9 1.0 CB A:LEU198 3.8 11.3 1.0 CB A:THR200 3.9 16.5 1.0 C A:THR200 3.9 10.3 1.0 HD12 A:LEU198 3.9 14.0 1.0 O A:HOH551 4.0 20.3 1.0 O A:HOH581 4.0 28.8 0.2 C A:PRO201 4.0 12.3 1.0 CD A:PRO202 4.1 13.9 1.0 CG A:LEU198 4.1 11.2 1.0 HB2 A:LEU198 4.1 13.5 1.0 CAT A:ID4303 4.1 22.0 0.7 HD11 A:LEU198 4.2 14.0 1.0 NAO A:ID4303 4.2 31.3 0.7 N A:THR200 4.2 11.5 1.0 CA A:THR200 4.2 11.9 1.0 CAQ A:ID4303 4.3 29.9 0.7 H A:LEU203 4.4 12.9 1.0 N A:PRO202 4.4 12.5 1.0 CD2 A:LEU198 4.4 14.1 1.0 HG23 A:THR200 4.4 15.5 1.0 HD3 A:PRO202 4.4 16.7 1.0 HB A:THR200 4.5 19.8 1.0 O A:HOH508 4.5 37.3 1.0 CG2 A:THR200 4.6 12.9 1.0 FAD A:ID4303 4.7 20.9 0.7 HG21 A:THR200 4.8 15.5 1.0 N A:PRO201 4.8 12.5 1.0 HD21 A:LEU198 4.9 16.9 1.0 O A:HOH582 4.9 30.8 0.5 CA A:LEU198 4.9 10.6 1.0 H A:THR199 4.9 12.2 1.0 HA A:LEU198 4.9 12.7 1.0

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