Chlorine in PDB 2ylp: Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling

The structure of Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling, PDB code: 2ylp was solved by N.A.Lack, P.Axerio, P.Tavassoli, K.Kuchenbecker, F.Q.Han, K.H.Chan, C.Feau, E.Leblanc, E.Tomlinson, R.K.Guy, P.S.Rennie, A.Cherkasov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.30 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.710, 66.480, 73.490, 90.00, 90.00, 90.00
R / Rfree (%)	19.478 / 24.944

The binding sites of Chlorine atom in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling (pdb code 2ylp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling, PDB code: 2ylp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1922 b:71.4 occ:0.50 CL1 A:0561922 0.0 71.4 0.5 C1 A:0561922 1.8 70.4 0.5 C6 A:0561922 2.8 70.8 0.5 C2 A:0561922 2.9 69.4 0.5 S8 A:0561922 3.0 65.2 0.5 OE2 A:GLU829 3.4 40.1 0.5 C7 A:0561922 3.4 67.0 0.5 CG A:GLU829 3.6 33.9 1.0 ND2 A:ASN833 3.8 34.1 1.0 C9 A:0561922 3.9 61.6 0.5 CD A:GLU829 3.9 38.1 0.5 C5 A:0561922 4.1 71.3 0.5 C3 A:0561922 4.2 69.5 0.5 C4 A:0561922 4.6 70.4 0.5 C10 A:0561922 5.0 59.1 0.5 CG A:ASN833 5.0 34.2 1.0

Chlorine binding site 2 out of 4 in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1922 b:71.8 occ:0.50 CL2 A:0561922 0.0 71.8 0.5 C5 A:0561922 1.8 71.3 0.5 C6 A:0561922 2.8 70.8 0.5 C4 A:0561922 2.8 70.4 0.5 CD1 A:PHE826 3.3 43.5 1.0 CE1 A:PHE826 3.4 46.0 1.0 C1 A:0561922 4.1 70.4 0.5 C3 A:0561922 4.1 69.5 0.5 CB A:GLU829 4.3 28.1 1.0 CG A:GLU829 4.4 33.9 1.0 CG A:PHE826 4.5 37.0 1.0 CA A:PHE826 4.6 31.2 1.0 CD A:GLU829 4.6 38.1 0.5 OE1 A:GLU829 4.6 39.1 0.5 C2 A:0561922 4.6 69.4 0.5 O A:LYS825 4.7 28.6 1.0 CZ A:PHE826 4.7 45.4 1.0 N A:PHE826 4.9 30.4 1.0 C A:LYS825 5.0 30.4 1.0

Chlorine binding site 3 out of 4 in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1923 b:64.5 occ:0.50 CL1 A:0561923 0.0 64.5 0.5 C1 A:0561923 1.8 61.8 0.5 C6 A:0561923 2.8 62.3 0.5 C2 A:0561923 2.9 59.5 0.5 S8 A:0561923 3.0 52.2 0.5 O18 A:0561923 3.1 48.4 0.5 C7 A:0561923 3.2 55.2 0.5 C11 A:0561923 3.5 47.3 0.5 C16 A:0561923 3.9 49.0 0.5 C5 A:0561923 4.0 62.6 0.5 CG1 A:VAL716 4.1 19.2 1.0 C3 A:0561923 4.1 60.0 0.5 C12 A:0561923 4.2 48.0 0.5 C9 A:0561923 4.5 49.1 0.5 C10 A:0561923 4.5 47.5 0.5 C4 A:0561923 4.6 61.3 0.5 NZ A:LYS720 4.6 50.4 1.0 CE A:MET734 4.9 56.2 1.0 O17 A:0561923 4.9 50.4 0.5

Chlorine binding site 4 out of 4 in the Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Targeting the Binding Function 3 Site of the Androgen Receptor Through in Silico Molecular Modeling within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1923 b:64.5 occ:0.50 CL2 A:0561923 0.0 64.5 0.5 C5 A:0561923 1.8 62.6 0.5 C6 A:0561923 2.7 62.3 0.5 C4 A:0561923 2.8 61.3 0.5 CG2 A:VAL730 3.3 40.0 1.0 C1 A:0561923 4.0 61.8 0.5 C3 A:0561923 4.1 60.0 0.5 CB A:VAL730 4.6 38.7 1.0 C2 A:0561923 4.6 59.5 0.5 NZ A:LYS720 4.9 50.4 1.0

N.A.Lack, P.Axerio-Cilies, P.Tavassoli, F.Q.Han, K.H.Chan, C.Feau, E.Leblanc, E.T.Guns, R.K.Guy, P.S.Rennie, A.Cherkasov. Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. J.Med.Chem. V. 54 8563 2011.
ISSN: ISSN 0022-2623
PubMed: 22047606
DOI: 10.1021/JM201098N