Fluorine in PDB 7f80: Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd

The structure of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd, PDB code: 7f80 was solved by A.Lakshminarasimhan, S.T.Rani, R.S.Senaiar, N.Krishnamurthy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.60 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.687, 74.991, 96.341, 90, 97.89, 90
R / Rfree (%)	20.4 / 30

The binding sites of Fluorine atom in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd (pdb code 7f80). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd, PDB code: 7f80:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:34.2 occ:1.00 F26 A:1KF900 0.0 34.2 1.0 C23 A:1KF900 1.3 38.6 1.0 F25 A:1KF900 2.1 34.3 1.0 F24 A:1KF900 2.2 46.2 1.0 C22 A:1KF900 2.3 39.5 1.0 H54 A:1KF900 2.4 39.9 1.0 C27 A:1KF900 2.7 41.6 1.0 CG2 A:VAL312 3.5 21.3 0.5 C21 A:1KF900 3.6 39.1 1.0 H53 A:1KF900 4.0 39.0 1.0 C28 A:1KF900 4.1 38.3 1.0 CG1 A:VAL305 4.2 18.2 1.0 CD A:ARG248 4.4 37.4 1.0 CB A:ARG248 4.5 35.3 1.0 CB A:VAL312 4.6 22.1 0.5 CB A:VAL305 4.6 19.5 1.0 CG1 A:VAL312 4.7 21.5 0.5 H55 A:1KF900 4.7 38.4 1.0 C20 A:1KF900 4.7 38.5 1.0 CG2 A:VAL305 4.8 18.2 1.0 CD1 A:LEU219 4.9 38.7 1.0 C19 A:1KF900 4.9 36.5 1.0 CG1 A:VAL245 5.0 25.9 1.0

Fluorine binding site 2 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:34.3 occ:1.00 F25 A:1KF900 0.0 34.3 1.0 C23 A:1KF900 1.3 38.6 1.0 F26 A:1KF900 2.1 34.2 1.0 F24 A:1KF900 2.2 46.2 1.0 C22 A:1KF900 2.3 39.5 1.0 H53 A:1KF900 2.7 39.0 1.0 C21 A:1KF900 2.8 39.1 1.0 C27 A:1KF900 3.4 41.6 1.0 CG1 A:VAL245 3.4 25.9 1.0 CD2 A:LEU317 3.6 29.8 1.0 H54 A:1KF900 3.6 39.9 1.0 CG2 A:VAL312 3.8 21.3 0.5 CG1 A:VAL312 3.8 21.5 0.5 C20 A:1KF900 4.1 38.5 1.0 CB A:VAL312 4.2 22.1 0.5 CB A:VAL245 4.4 27.2 1.0 CG2 A:VAL245 4.4 26.2 1.0 C28 A:1KF900 4.5 38.3 1.0 CG A:LEU317 4.7 35.8 1.0 O A:VAL245 4.7 27.3 1.0 CA A:VAL245 4.8 27.4 1.0 H52 A:1KF900 4.8 38.0 1.0 C19 A:1KF900 4.8 36.5 1.0 CD1 A:LEU317 5.0 34.6 1.0

Fluorine binding site 3 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:46.2 occ:1.00 F24 A:1KF900 0.0 46.2 1.0 C23 A:1KF900 1.3 38.6 1.0 F25 A:1KF900 2.2 34.3 1.0 F26 A:1KF900 2.2 34.2 1.0 C22 A:1KF900 2.3 39.5 1.0 H53 A:1KF900 2.8 39.0 1.0 C21 A:1KF900 2.9 39.1 1.0 CB A:ARG248 3.1 35.3 1.0 O A:VAL245 3.3 27.3 1.0 C27 A:1KF900 3.4 41.6 1.0 CG1 A:VAL245 3.4 25.9 1.0 CA A:VAL245 3.6 27.4 1.0 H54 A:1KF900 3.6 39.9 1.0 C A:VAL245 3.9 26.5 1.0 CB A:VAL245 3.9 27.2 1.0 CG A:ARG248 4.0 35.2 1.0 CD A:ARG248 4.1 37.4 1.0 C20 A:1KF900 4.2 38.5 1.0 CA A:ARG248 4.2 33.4 1.0 CG2 A:VAL245 4.3 26.2 1.0 N A:CYS249 4.4 29.1 1.0 C A:ARG248 4.4 32.9 1.0 C28 A:1KF900 4.6 38.3 1.0 N A:ARG248 4.7 30.6 1.0 O A:HIS244 4.8 32.4 1.0 SG A:CYS249 4.9 26.7 1.0 N A:VAL245 4.9 30.4 1.0 H52 A:1KF900 4.9 38.0 1.0 C19 A:1KF900 4.9 36.5 1.0

Fluorine binding site 4 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:42.3 occ:1.00 F26 B:1KF900 0.0 42.3 1.0 C23 B:1KF900 1.3 45.6 1.0 F25 B:1KF900 2.1 48.0 1.0 F24 B:1KF900 2.2 40.1 1.0 C22 B:1KF900 2.3 48.4 1.0 H53 B:1KF900 2.7 47.6 1.0 C21 B:1KF900 2.9 49.3 1.0 CB B:ARG248 3.0 36.9 1.0 O B:VAL245 3.4 39.5 1.0 C27 B:1KF900 3.5 45.1 1.0 CG B:ARG248 3.7 36.3 1.0 CA B:VAL245 3.7 36.0 1.0 CG1 B:VAL245 3.8 34.4 1.0 H54 B:1KF900 3.8 45.3 1.0 CD B:ARG248 4.0 37.0 1.0 C B:VAL245 4.0 39.3 1.0 CB B:VAL245 4.2 33.2 1.0 C20 B:1KF900 4.2 43.8 1.0 CA B:ARG248 4.2 39.5 1.0 N B:CYS249 4.4 37.2 1.0 CG2 B:VAL245 4.5 32.5 1.0 C B:ARG248 4.5 39.8 1.0 C28 B:1KF900 4.6 43.5 1.0 N B:ARG248 4.8 39.7 1.0 H52 B:1KF900 4.9 44.8 1.0 CZ3 B:TRP228 4.9 82.5 1.0 N B:VAL245 4.9 36.4 1.0 C19 B:1KF900 4.9 43.4 1.0 SG B:CYS249 5.0 35.1 1.0 O B:HIS244 5.0 44.9 1.0

Fluorine binding site 5 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:48.0 occ:1.00 F25 B:1KF900 0.0 48.0 1.0 C23 B:1KF900 1.3 45.6 1.0 F26 B:1KF900 2.1 42.3 1.0 F24 B:1KF900 2.2 40.1 1.0 C22 B:1KF900 2.3 48.4 1.0 H54 B:1KF900 2.5 45.3 1.0 C27 B:1KF900 2.8 45.1 1.0 CZ3 B:TRP228 3.2 82.5 1.0 CH2 B:TRP228 3.4 81.0 1.0 C21 B:1KF900 3.6 49.3 1.0 CD B:ARG248 3.7 37.0 1.0 CB B:ARG248 4.0 36.9 1.0 H53 B:1KF900 4.0 47.6 1.0 C28 B:1KF900 4.2 43.5 1.0 CG1 B:VAL305 4.3 31.3 1.0 CG B:ARG248 4.3 36.3 1.0 CG2 B:VAL312 4.3 24.6 0.5 CE3 B:TRP228 4.4 82.5 1.0 CB B:VAL305 4.5 31.7 1.0 CG2 B:VAL305 4.7 30.6 1.0 CZ2 B:TRP228 4.8 84.3 1.0 C20 B:1KF900 4.8 43.8 1.0 H55 B:1KF900 4.8 43.9 1.0 NE B:ARG248 4.9 38.4 1.0

Fluorine binding site 6 out of 6 in the Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Co-Crystal Structure of Inhibitor Compound Ma-211 in Complex with Human Ppardelta Lbd within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:40.1 occ:1.00 F24 B:1KF900 0.0 40.1 1.0 C23 B:1KF900 1.4 45.6 1.0 F25 B:1KF900 2.2 48.0 1.0 F26 B:1KF900 2.2 42.3 1.0 C22 B:1KF900 2.4 48.4 1.0 H53 B:1KF900 3.0 47.6 1.0 C21 B:1KF900 3.0 49.3 1.0 C27 B:1KF900 3.4 45.1 1.0 H54 B:1KF900 3.6 45.3 1.0 CG2 B:VAL312 3.7 24.6 0.5 CG1 B:VAL312 3.8 23.0 0.5 CD2 B:LEU317 4.1 41.0 1.0 CB B:VAL312 4.1 24.6 0.5 CG1 B:VAL245 4.2 34.4 1.0 C20 B:1KF900 4.3 43.8 1.0 C28 B:1KF900 4.5 43.5 1.0 CG1 B:VAL305 4.6 31.3 1.0 CG2 B:VAL245 4.9 32.5 1.0 C19 B:1KF900 5.0 43.4 1.0

A.Lakshminarasimhan, S.T.Rani, R.S.Senaiar, N.Krishnamurthy. Co-Crystal Structure of Inhibitor Compound in Complex with Human Ppardelta Lbd To Be Published.