Fluorine in PDB 8g4a: Human Arnt Pas-B Complexed with Kg-548 Small Molecule

The structure of Human Arnt Pas-B Complexed with Kg-548 Small Molecule, PDB code: 8g4a was solved by X.Xu, E.A.Isiorho, L.Pimentel Marcelino, K.H.Gardner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.40 / 1.97
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.135, 80.135, 100.718, 90, 90, 120
R / Rfree (%)	20.4 / 22.9

The binding sites of Fluorine atom in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule (pdb code 8g4a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule, PDB code: 8g4a:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:75.9 occ:1.00 F01 A:YL8501 0.0 75.9 1.0 C02 A:YL8501 1.4 61.9 1.0 F03 A:YL8501 2.2 70.0 1.0 F04 A:YL8501 2.2 74.0 1.0 C05 A:YL8501 2.4 63.3 1.0 C19 A:YL8501 2.7 56.3 1.0 CD1 A:PHE375 3.1 54.3 1.0 CB A:ARG366 3.4 48.5 1.0 CG A:PHE375 3.6 58.6 1.0 C06 A:YL8501 3.6 47.9 1.0 CD A:ARG366 3.7 58.0 1.0 CB A:PHE375 3.8 59.5 1.0 CE1 A:PHE375 3.8 55.4 1.0 C13 A:YL8501 4.1 60.8 1.0 CG A:ARG366 4.1 51.7 1.0 NE A:ARG366 4.1 59.7 1.0 CE1 B:PHE446 4.3 113.8 1.0 CD1 B:PHE446 4.3 95.8 1.0 CD2 A:PHE375 4.5 62.3 1.0 CZ A:ARG366 4.6 69.3 1.0 CA A:ARG366 4.6 46.5 1.0 N A:ARG366 4.6 46.9 1.0 NH1 A:ARG366 4.7 59.8 1.0 CZ A:PHE375 4.7 57.1 1.0 C07 A:YL8501 4.8 62.9 1.0 CD1 A:ILE458 4.9 51.0 1.0 CZ B:PHE446 4.9 124.1 1.0 C12 A:YL8501 4.9 58.6 1.0 CG B:PHE446 5.0 86.2 1.0 C14 A:YL8501 5.0 78.0 1.0 N18 A:YL8501 5.0 79.2 1.0

Fluorine binding site 2 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:70.0 occ:1.00 F03 A:YL8501 0.0 70.0 1.0 C02 A:YL8501 1.3 61.9 1.0 F01 A:YL8501 2.2 75.9 1.0 F04 A:YL8501 2.2 74.0 1.0 C05 A:YL8501 2.3 63.3 1.0 C06 A:YL8501 2.8 47.9 1.0 CG2 A:ILE364 3.2 49.2 1.0 C19 A:YL8501 3.5 56.3 1.0 CD1 A:PHE375 4.0 54.3 1.0 CB A:ARG366 4.1 48.5 1.0 C07 A:YL8501 4.2 62.9 1.0 CD1 A:ILE458 4.2 51.0 1.0 CE1 A:PHE375 4.3 55.4 1.0 CG2 A:ILE458 4.4 44.7 1.0 N A:ARG366 4.4 46.9 1.0 C A:SER365 4.5 47.7 1.0 O A:SER365 4.5 48.9 1.0 CB A:ILE364 4.5 47.6 1.0 CA A:ARG366 4.6 46.5 1.0 C13 A:YL8501 4.6 60.8 1.0 CZ B:PHE444 4.7 54.4 1.0 CG A:ARG366 4.9 51.7 1.0 CG2 B:ILE458 4.9 47.9 1.0 C12 A:YL8501 4.9 58.6 1.0 CG1 B:ILE458 5.0 56.4 1.0 CG A:PHE375 5.0 58.6 1.0 F10 A:YL8501 5.0 73.6 1.0 N A:SER365 5.0 47.4 1.0

Fluorine binding site 3 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:74.0 occ:1.00 F04 A:YL8501 0.0 74.0 1.0 C02 A:YL8501 1.3 61.9 1.0 F03 A:YL8501 2.2 70.0 1.0 F01 A:YL8501 2.2 75.9 1.0 C05 A:YL8501 2.4 63.3 1.0 C06 A:YL8501 3.2 47.9 1.0 C19 A:YL8501 3.3 56.3 1.0 CG1 B:ILE458 3.4 56.4 1.0 CE1 A:PHE375 3.6 55.4 1.0 CE1 B:PHE444 3.6 57.8 1.0 CZ B:PHE444 3.7 54.4 1.0 CD1 A:PHE375 3.7 54.3 1.0 CD1 B:ILE458 4.0 57.2 1.0 CB B:ILE458 4.2 53.4 1.0 CG2 B:ILE458 4.3 47.9 1.0 CZ A:PHE375 4.3 57.1 1.0 CD1 B:PHE446 4.4 95.8 1.0 C13 A:YL8501 4.5 60.8 1.0 C07 A:YL8501 4.5 62.9 1.0 CG A:PHE375 4.5 58.6 1.0 CG2 A:ILE364 4.6 49.2 1.0 CG B:PHE446 4.7 86.2 1.0 CB B:PHE446 4.7 79.5 1.0 CD1 B:PHE444 4.9 55.5 1.0 CE1 B:PHE446 5.0 113.8 1.0 C12 A:YL8501 5.0 58.6 1.0 CE2 B:PHE444 5.0 55.2 1.0

Fluorine binding site 4 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.3 occ:1.00 F09 A:YL8501 0.0 62.3 1.0 C08 A:YL8501 1.3 55.6 1.0 F10 A:YL8501 2.1 73.6 1.0 F11 A:YL8501 2.2 69.0 1.0 C07 A:YL8501 2.4 62.9 1.0 C06 A:YL8501 3.2 47.9 1.0 C12 A:YL8501 3.3 58.6 1.0 CB B:ARG366 3.5 53.7 1.0 CG2 B:ILE364 3.6 54.5 1.0 CD1 B:ILE458 3.8 57.2 1.0 N B:ARG366 3.8 54.8 1.0 CD2 B:PHE375 3.8 52.8 1.0 C B:SER365 3.9 53.2 1.0 O B:SER365 4.0 52.6 1.0 CA B:ARG366 4.0 54.9 1.0 CG2 B:ILE458 4.2 47.9 1.0 CE2 B:PHE375 4.4 51.7 1.0 CG B:ARG366 4.4 60.0 1.0 C05 A:YL8501 4.5 63.3 1.0 C13 A:YL8501 4.5 60.8 1.0 CA B:SER365 4.6 53.5 1.0 N B:SER365 4.7 46.3 1.0 CD B:ARG366 4.7 62.0 1.0 CG B:PHE375 4.7 56.6 1.0 CG1 B:ILE458 4.8 56.4 1.0 CB B:ILE364 4.9 48.9 1.0 CB B:PHE375 4.9 55.3 1.0 C B:ILE364 4.9 43.8 1.0 CB B:ILE458 5.0 53.4 1.0 C19 A:YL8501 5.0 56.3 1.0

Fluorine binding site 5 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.6 occ:1.00 F10 A:YL8501 0.0 73.6 1.0 C08 A:YL8501 1.3 55.6 1.0 F11 A:YL8501 2.1 69.0 1.0 F09 A:YL8501 2.1 62.3 1.0 C07 A:YL8501 2.4 62.9 1.0 C06 A:YL8501 2.9 47.9 1.0 CG2 B:ILE364 3.3 54.5 1.0 CG1 A:ILE458 3.5 46.4 1.0 C12 A:YL8501 3.6 58.6 1.0 CG2 A:ILE458 3.6 44.7 1.0 CZ A:PHE444 3.8 44.9 1.0 CD1 A:ILE458 4.0 51.0 1.0 CB A:ILE458 4.1 46.2 1.0 CE1 A:PHE444 4.1 45.1 1.0 CE2 B:PHE375 4.2 51.7 1.0 CD2 B:PHE375 4.3 52.8 1.0 C05 A:YL8501 4.3 63.3 1.0 CB B:ILE364 4.3 48.9 1.0 C13 A:YL8501 4.8 60.8 1.0 CG2 B:ILE458 4.9 47.9 1.0 CD1 B:ILE364 4.9 59.3 1.0 CE2 A:PHE444 4.9 47.3 1.0 F03 A:YL8501 5.0 70.0 1.0

Fluorine binding site 6 out of 6 in the Human Arnt Pas-B Complexed with Kg-548 Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Arnt Pas-B Complexed with Kg-548 Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:69.0 occ:1.00 F11 A:YL8501 0.0 69.0 1.0 C08 A:YL8501 1.3 55.6 1.0 F10 A:YL8501 2.1 73.6 1.0 F09 A:YL8501 2.2 62.3 1.0 C07 A:YL8501 2.4 62.9 1.0 C12 A:YL8501 2.8 58.6 1.0 CD2 B:PHE375 3.0 52.8 1.0 CD1 A:PHE446 3.1 62.5 1.0 CE2 B:PHE375 3.3 51.7 1.0 CE1 A:PHE446 3.6 72.6 1.0 C06 A:YL8501 3.6 47.9 1.0 CG B:PHE375 3.7 56.6 1.0 CG A:PHE446 3.9 62.6 1.0 C13 A:YL8501 4.2 60.8 1.0 CG1 A:ILE458 4.2 46.4 1.0 CZ B:PHE375 4.2 49.9 1.0 CB A:PHE446 4.3 57.7 1.0 CB B:PHE375 4.3 55.3 1.0 CD1 B:PHE375 4.5 51.6 1.0 CD1 A:ILE458 4.6 51.0 1.0 CE1 A:PHE444 4.6 45.1 1.0 CB B:ARG366 4.6 53.7 1.0 CZ A:PHE446 4.6 73.7 1.0 CE1 B:PHE375 4.7 53.5 1.0 C05 A:YL8501 4.8 63.3 1.0 CD2 A:PHE446 4.8 76.3 1.0 CZ A:PHE444 4.9 44.9 1.0 CG2 B:ILE364 4.9 54.5 1.0 C19 A:YL8501 5.0 56.3 1.0

X.Xu, K.H.Gardner. Use of High Pressure uc(Nmr) Spectroscopy to Rapidly Identify Proteins with Internal Ligand-Binding Voids To Be Published.