Fluorine in PDB 8fw6: Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336

All present enzymatic activity of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336:
1.1.1.27;

The structure of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336, PDB code: 8fw6 was solved by W.T.Lowther, R.Gumpena, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.07 / 2.34
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.174, 118.174, 94.788, 90, 90, 120
R / Rfree (%)	15.4 / 20.6

The binding sites of Fluorine atom in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 (pdb code 8fw6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336, PDB code: 8fw6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:29.6 occ:1.00 F31 A:YBO402 0.0 29.6 1.0 C30 A:YBO402 1.4 27.4 1.0 C29 A:YBO402 2.4 27.6 1.0 C32 A:YBO402 2.4 22.2 1.0 CG A:LEU109 3.3 29.0 1.0 CD2 A:LEU109 3.3 29.4 1.0 CG2 A:VAL110 3.6 28.0 1.0 N A:VAL110 3.6 28.1 1.0 C28 A:YBO402 3.7 24.6 1.0 C33 A:YBO402 3.7 23.5 1.0 CB A:LEU109 3.7 28.3 1.0 O A:ARG106 3.8 38.0 1.0 CD A:PRO139 3.9 24.0 1.0 C A:LEU109 4.0 30.3 1.0 CA A:VAL110 4.0 29.0 1.0 ND2 A:ASN113 4.1 22.7 1.0 C27 A:YBO402 4.2 24.8 1.0 O A:ASN138 4.2 25.4 1.0 CG A:ARG106 4.3 44.6 1.0 CB A:VAL110 4.4 28.7 1.0 O A:LEU109 4.4 28.7 1.0 CA A:LEU109 4.5 29.6 1.0 N A:PRO139 4.5 25.7 1.0 C A:ASN138 4.7 26.3 1.0 CD1 A:LEU109 4.7 30.1 1.0 C A:ARG106 4.8 38.4 1.0 CG A:PRO139 4.9 24.6 1.0 O A:HOH595 5.0 32.9 1.0

Fluorine binding site 2 out of 4 in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:25.9 occ:1.00 F36 A:YBO402 0.0 25.9 1.0 C35 A:YBO402 1.3 25.5 1.0 C34 A:YBO402 2.3 26.9 1.0 C05 A:YBO402 2.4 25.9 1.0 O03 A:YBO402 3.0 23.8 1.0 S02 A:YBO402 3.0 24.7 1.0 N01 A:YBO402 3.3 24.0 1.0 O A:HIS193 3.4 25.0 1.0 OD1 A:ASN138 3.4 27.7 1.0 N A:VAL140 3.4 25.3 1.0 C08 A:YBO402 3.6 27.5 1.0 OD2 A:ASP141 3.6 21.8 1.0 C06 A:YBO402 3.6 27.2 1.0 CB A:HIS193 3.6 23.6 1.0 CG1 A:VAL140 3.7 22.2 1.0 CD2 A:HIS193 4.0 24.4 1.0 C07 A:YBO402 4.1 26.9 1.0 C A:PRO139 4.1 26.1 1.0 C A:HIS193 4.1 25.5 1.0 CA A:PRO139 4.1 26.3 1.0 N A:ASP141 4.2 24.6 1.0 CG A:HIS193 4.2 24.3 1.0 CA A:HIS193 4.3 25.6 1.0 N A:HIS193 4.4 24.2 1.0 O04 A:YBO402 4.4 23.4 1.0 CG A:ASP141 4.4 24.2 1.0 CA A:VAL140 4.4 25.0 1.0 CB A:PRO139 4.4 25.3 1.0 CB A:VAL140 4.6 25.4 1.0 CG A:ASN138 4.6 29.4 1.0 CB A:ASP141 4.8 24.7 1.0 C A:VAL140 4.8 23.1 1.0 C09 A:YBO402 4.9 28.2 1.0

Fluorine binding site 3 out of 4 in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:44.2 occ:1.00 F31 B:YBO402 0.0 44.2 1.0 C30 B:YBO402 1.4 38.0 1.0 C32 B:YBO402 2.4 37.4 1.0 C29 B:YBO402 2.4 32.5 1.0 CD2 B:LEU109 3.2 29.2 1.0 CG B:LEU109 3.3 31.8 1.0 C28 B:YBO402 3.6 33.7 1.0 C33 B:YBO402 3.6 32.0 1.0 CG2 B:VAL110 3.6 33.8 1.0 N B:VAL110 3.7 33.3 1.0 CB B:LEU109 3.8 31.9 1.0 CD B:PRO139 3.8 29.1 1.0 CA B:VAL110 4.0 32.6 1.0 C B:LEU109 4.0 30.8 1.0 C27 B:YBO402 4.1 33.8 1.0 ND2 B:ASN113 4.1 29.0 1.0 O B:ARG106 4.2 39.0 1.0 O B:ASN138 4.2 32.4 1.0 O B:LEU109 4.4 34.8 1.0 N B:PRO139 4.4 30.0 1.0 CB B:VAL110 4.4 34.1 1.0 CD B:ARG106 4.5 68.6 1.0 CA B:LEU109 4.5 31.6 1.0 C B:ASN138 4.6 28.9 1.0 CD1 B:LEU109 4.7 33.0 1.0 CG B:PRO139 4.7 27.0 1.0 O B:HOH534 5.0 40.3 1.0

Fluorine binding site 4 out of 4 in the Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:31.0 occ:1.00 F36 B:YBO402 0.0 31.0 1.0 C35 B:YBO402 1.3 30.7 1.0 C34 B:YBO402 2.4 34.2 1.0 C05 B:YBO402 2.4 33.1 1.0 S02 B:YBO402 3.0 31.8 1.0 O03 B:YBO402 3.0 33.8 1.0 N B:VAL140 3.3 33.3 1.0 OD1 B:ASN138 3.3 36.5 1.0 N01 B:YBO402 3.4 32.5 1.0 O B:HIS193 3.5 31.6 1.0 CB B:HIS193 3.6 31.6 1.0 C08 B:YBO402 3.6 34.0 1.0 CG1 B:VAL140 3.6 32.9 1.0 C06 B:YBO402 3.7 31.2 1.0 OD2 B:ASP141 3.7 29.3 1.0 C B:PRO139 3.9 28.8 1.0 CA B:PRO139 4.0 29.7 1.0 CD2 B:HIS193 4.0 32.1 1.0 N B:ASP141 4.1 30.3 1.0 C07 B:YBO402 4.1 31.2 1.0 CG B:HIS193 4.2 32.6 1.0 C B:HIS193 4.2 30.2 1.0 CA B:HIS193 4.3 29.9 1.0 CA B:VAL140 4.3 31.1 1.0 CB B:PRO139 4.3 28.1 1.0 O04 B:YBO402 4.3 30.9 1.0 N B:HIS193 4.4 28.6 1.0 CG B:ASP141 4.4 30.6 1.0 CB B:VAL140 4.5 33.7 1.0 CG B:ASN138 4.5 32.7 1.0 C B:VAL140 4.7 30.1 1.0 CB B:ASP141 4.8 29.9 1.0 C09 B:YBO402 4.9 32.7 1.0 O B:PRO139 4.9 28.2 1.0

W.T.Lowther, R.Gumpena. Human Lactate Dehydrogenase A in Complex with Inhibitor Chk-336 To Be Published.