Fluorine in PDB 4okt: Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide

The structure of Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide, PDB code: 4okt was solved by J.S.Liu, C.L.Hsu, W.G.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.73 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.604, 65.909, 68.334, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 25.6

The binding sites of Fluorine atom in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide (pdb code 4okt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide, PDB code: 4okt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:42.0 occ:1.00 F18 A:1981001 0.0 42.0 1.0 C18 A:1981001 1.3 36.9 1.0 C19 A:1981001 2.3 38.1 1.0 C17 A:1981001 2.4 35.6 1.0 O A:HOH1103 2.9 12.7 1.0 CE1 A:HIS874 3.5 31.5 1.0 C20 A:1981001 3.6 35.6 1.0 C16 A:1981001 3.6 34.8 1.0 ND1 A:HIS874 4.0 31.8 1.0 CD2 A:LEU741 4.1 22.8 1.0 N A:MET742 4.1 20.5 1.0 O A:GLN738 4.1 24.2 1.0 CB A:LEU741 4.1 21.1 1.0 C15 A:1981001 4.1 33.2 1.0 CG2 A:VAL903 4.1 22.9 1.0 CB A:MET742 4.1 20.0 1.0 CG2 A:ILE898 4.3 24.6 1.0 CG A:LEU741 4.4 22.6 1.0 CE A:MET742 4.5 20.2 1.0 CA A:MET742 4.6 20.5 1.0 NE2 A:HIS874 4.7 33.6 1.0 C A:LEU741 4.9 20.6 1.0 CA A:LEU741 5.0 21.2 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.6 occ:1.00 F7B A:1981001 0.0 25.6 1.0 C7 A:1981001 1.3 25.7 1.0 F7C A:1981001 2.1 28.1 1.0 F7A A:1981001 2.2 25.0 1.0 C3 A:1981001 2.3 24.4 1.0 C2 A:1981001 2.7 23.4 1.0 C4 A:1981001 3.6 23.9 1.0 SD A:MET787 3.7 26.6 1.0 CE1 A:PHE764 3.7 25.0 1.0 CD1 A:LEU873 3.8 21.9 1.0 CE A:MET787 4.0 24.6 1.0 C1 A:1981001 4.1 24.1 1.0 CG2 A:VAL746 4.1 23.8 1.0 C8 A:1981001 4.1 24.1 1.0 CD1 A:PHE764 4.4 25.9 1.0 CD2 A:LEU873 4.4 20.2 1.0 O10 A:1981001 4.5 22.9 1.0 CE A:MET749 4.7 28.2 1.0 CZ A:PHE764 4.7 24.6 1.0 C5 A:1981001 4.7 23.6 1.0 CG A:LEU873 4.8 21.6 1.0 SD A:MET742 4.9 20.3 1.0 CA A:VAL746 4.9 22.0 1.0 C6 A:1981001 4.9 23.7 1.0 N8 A:1981001 4.9 21.4 1.0 N A:VAL746 4.9 22.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:28.1 occ:1.00 F7C A:1981001 0.0 28.1 1.0 C7 A:1981001 1.3 25.7 1.0 F7B A:1981001 2.1 25.6 1.0 F7A A:1981001 2.1 25.0 1.0 C3 A:1981001 2.3 24.4 1.0 C2 A:1981001 3.1 23.4 1.0 N A:VAL746 3.2 22.5 1.0 CG2 A:VAL746 3.3 23.8 1.0 CB A:MET745 3.3 26.0 1.0 C4 A:1981001 3.4 23.9 1.0 C A:MET745 3.6 23.5 1.0 CA A:VAL746 3.7 22.0 1.0 C8 A:1981001 3.7 24.1 1.0 O A:MET742 3.9 19.8 1.0 SD A:MET742 4.0 20.3 1.0 CB A:VAL746 4.1 23.1 1.0 CA A:MET745 4.1 25.7 1.0 O A:MET745 4.1 21.5 1.0 C1 A:1981001 4.3 24.1 1.0 CD1 A:LEU873 4.4 21.9 1.0 N8 A:1981001 4.4 21.4 1.0 SD A:MET745 4.4 28.9 1.0 CG A:MET745 4.5 27.1 1.0 C5 A:1981001 4.6 23.6 1.0 SD A:MET787 4.8 26.6 1.0 O10 A:1981001 4.8 22.9 1.0 C A:MET742 4.9 20.4 1.0 C6 A:1981001 4.9 23.7 1.0 N A:MET745 5.0 26.3 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.0 occ:1.00 F7A A:1981001 0.0 25.0 1.0 C7 A:1981001 1.3 25.7 1.0 F7C A:1981001 2.1 28.1 1.0 F7B A:1981001 2.2 25.6 1.0 C3 A:1981001 2.4 24.4 1.0 C8 A:1981001 2.7 24.1 1.0 C4 A:1981001 2.9 23.9 1.0 N8 A:1981001 3.1 21.4 1.0 CB A:MET749 3.6 25.0 1.0 C2 A:1981001 3.6 23.4 1.0 O A:MET745 3.7 21.5 1.0 CG A:MET749 3.7 26.1 1.0 CE A:MET749 3.7 28.2 1.0 N A:VAL746 3.8 22.5 1.0 C A:MET745 3.8 23.5 1.0 CA A:VAL746 3.8 22.0 1.0 CE1 A:PHE764 3.9 25.0 1.0 CD1 A:PHE764 4.0 25.9 1.0 SD A:MET787 4.2 26.6 1.0 C5 A:1981001 4.3 23.6 1.0 CG2 A:VAL746 4.3 23.8 1.0 CB A:MET745 4.3 26.0 1.0 SD A:MET749 4.6 27.6 1.0 CA A:MET745 4.7 25.7 1.0 CB A:VAL746 4.7 23.1 1.0 C1 A:1981001 4.8 24.1 1.0 C A:VAL746 4.9 21.2 1.0 O A:HOH1107 4.9 20.4 1.0 CZ A:PHE764 5.0 24.6 1.0

C.L.Hsu, J.S.Liu, P.L.Wu, H.H.Guan, Y.L.Chen, A.C.Lin, H.J.Ting, S.T.Pang, S.D.Yeh, W.L.Ma, C.J.Chen, W.G.Wu, C.Chang. Identification of A New Androgen Receptor (Ar) Co-Regulator BUD31 and Related Peptides to Suppress Wild-Type and Mutated Ar-Mediated Prostate Cancer Growth Via Peptide Screening and X-Ray Structure Analysis. Mol Oncol 2014.
PubMed: 25091737
DOI: 10.1016/J.MOLONC.2014.06.009