Fluorine in PDB 4ok1: 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: 4ok1 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)	20.00 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.451, 66.086, 69.659, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.9

The binding sites of Fluorine atom in the Crystal Structure of W741L-Ar-Lbd Bound with Co-Regulator Peptide (pdb code 4ok1). 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: 4ok1:
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:53.8 occ:1.00 F18 A:1981001 0.0 53.8 1.0 C18 A:1981001 1.4 44.8 1.0 C19 A:1981001 2.3 45.7 1.0 C17 A:1981001 2.4 40.5 1.0 O A:HOH1105 3.1 36.5 1.0 C20 A:1981001 3.6 43.5 1.0 C16 A:1981001 3.7 43.5 1.0 CE1 A:HIS874 3.8 33.7 1.0 CG2 A:ILE898 3.8 38.9 1.0 CG2 A:VAL903 3.9 37.0 1.0 O A:GLN738 4.1 36.0 1.0 CD2 A:LEU741 4.1 35.5 1.0 C15 A:1981001 4.2 43.2 1.0 CB A:LEU741 4.3 32.4 1.0 ND1 A:HIS874 4.3 38.6 1.0 CG A:LEU741 4.5 29.3 1.0 N A:MET742 4.6 32.9 1.0 CB A:MET742 4.8 34.7 1.0 NE2 A:HIS874 4.9 43.6 1.0 CE A:MET742 4.9 34.0 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:34.6 occ:1.00 F7B A:1981001 0.0 34.6 1.0 C7 A:1981001 1.3 36.3 1.0 F7C A:1981001 2.0 39.5 1.0 F7A A:1981001 2.0 35.8 1.0 C3 A:1981001 2.4 31.8 1.0 C2 A:1981001 3.1 34.8 1.0 CG2 A:VAL746 3.2 35.9 1.0 N A:VAL746 3.3 31.8 1.0 C4 A:1981001 3.4 34.4 1.0 CB A:MET745 3.5 28.5 1.0 CA A:VAL746 3.6 37.2 1.0 C8 A:1981001 3.6 42.8 1.0 C A:MET745 3.6 28.7 1.0 O A:MET745 3.9 33.6 1.0 O A:MET742 4.0 37.2 1.0 CB A:VAL746 4.0 39.0 1.0 SD A:MET742 4.1 39.9 1.0 CA A:MET745 4.2 32.5 1.0 CD1 A:LEU873 4.3 41.1 1.0 N8 A:1981001 4.3 38.9 1.0 C1 A:1981001 4.4 41.0 1.0 SD A:MET745 4.6 43.7 1.0 C5 A:1981001 4.6 40.9 1.0 SD A:MET787 4.7 47.9 1.0 CG A:MET745 4.8 36.5 1.0 CG A:MET742 4.8 35.2 1.0 O10 A:1981001 5.0 39.1 1.0 C A:VAL746 5.0 34.5 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:39.5 occ:1.00 F7C A:1981001 0.0 39.5 1.0 C7 A:1981001 1.3 36.3 1.0 F7B A:1981001 2.0 34.6 1.0 F7A A:1981001 2.1 35.8 1.0 C3 A:1981001 2.4 31.8 1.0 C8 A:1981001 2.6 42.8 1.0 C4 A:1981001 2.9 34.4 1.0 N8 A:1981001 3.0 38.9 1.0 C2 A:1981001 3.6 34.8 1.0 O A:MET745 3.6 33.6 1.0 CE1 A:PHE764 3.6 37.4 1.0 CB A:MET749 3.7 35.8 1.0 CD1 A:PHE764 3.8 39.7 1.0 CG A:MET749 3.8 38.2 1.0 CA A:VAL746 3.9 37.2 1.0 C A:MET745 4.0 28.7 1.0 N A:VAL746 4.0 31.8 1.0 CE A:MET749 4.1 41.9 1.0 SD A:MET787 4.3 47.9 1.0 C5 A:1981001 4.3 40.9 1.0 CG2 A:VAL746 4.4 35.9 1.0 CB A:MET745 4.4 28.5 1.0 CB A:VAL746 4.7 39.0 1.0 SD A:MET749 4.8 44.9 1.0 C1 A:1981001 4.8 41.0 1.0 CA A:MET745 4.9 32.5 1.0 CZ A:PHE764 4.9 40.2 1.0 C A:VAL746 4.9 34.5 1.0 O A:VAL746 5.0 37.9 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:35.8 occ:1.00 F7A A:1981001 0.0 35.8 1.0 C7 A:1981001 1.3 36.3 1.0 F7B A:1981001 2.0 34.6 1.0 F7C A:1981001 2.1 39.5 1.0 C3 A:1981001 2.3 31.8 1.0 C2 A:1981001 2.7 34.8 1.0 CE1 A:PHE764 3.6 37.4 1.0 CD1 A:LEU873 3.6 41.1 1.0 C4 A:1981001 3.6 34.4 1.0 SD A:MET787 3.6 47.9 1.0 CE A:MET787 4.0 38.6 1.0 C8 A:1981001 4.0 42.8 1.0 CG2 A:VAL746 4.1 35.9 1.0 C1 A:1981001 4.2 41.0 1.0 CD1 A:PHE764 4.3 39.7 1.0 CD2 A:LEU873 4.6 36.5 1.0 CZ A:PHE764 4.6 40.2 1.0 O10 A:1981001 4.6 39.1 1.0 CG A:LEU873 4.7 40.2 1.0 SD A:MET742 4.8 39.9 1.0 C5 A:1981001 4.8 40.9 1.0 N8 A:1981001 4.8 38.9 1.0 CA A:VAL746 4.8 37.2 1.0 CE A:MET749 5.0 41.9 1.0 C6 A:1981001 5.0 32.1 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