Chlorine in PDB 6pg8: WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol

The structure of WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol, PDB code: 6pg8 was solved by M.L.Dennis, T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.71 / 1.67
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	54.118, 75.831, 79.239, 104.70, 96.41, 105.23
R / Rfree (%)	18.7 / 20.7

The binding sites of Chlorine atom in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol (pdb code 6pg8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol, PDB code: 6pg8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:49.1 occ:1.00 NZ A:LYS221 3.6 19.8 1.0 O A:HOH708 4.0 25.8 1.0 NE2 A:HIS178 4.2 15.4 1.0 CE A:LYS221 4.2 19.8 1.0 O A:HOH511 4.2 17.9 1.0 O A:HOH538 4.4 23.6 1.0 CD2 A:HIS178 4.8 14.6 1.0 O A:HOH655 4.9 14.3 1.0

Chlorine binding site 2 out of 4 in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:47.7 occ:1.00 O C:HOH544 3.4 26.6 1.0 O C:HOH596 3.4 29.4 1.0 N C:THR124 3.5 19.0 1.0 CA C:LYS123 4.0 20.8 1.0 O C:THR124 4.1 18.7 1.0 C C:LYS123 4.2 20.8 1.0 CD C:LYS123 4.2 29.9 1.0 CA C:THR124 4.4 19.3 1.0 CB C:THR124 4.5 18.4 1.0 CB C:LYS123 4.6 24.5 1.0 O C:LEU122 4.7 21.5 1.0 C C:THR124 4.7 18.7 1.0 OG1 C:THR124 4.8 18.0 1.0

Chlorine binding site 3 out of 4 in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:38.4 occ:1.00 ND2 D:ASN265 3.1 19.5 1.0 N D:CYS309 3.3 16.7 1.0 O D:HOH614 3.5 16.5 1.0 O D:HOH507 3.5 35.1 1.0 O D:CYS309 3.8 18.5 1.0 CG D:ASN265 3.9 21.1 1.0 CA D:ALA308 3.9 15.2 1.0 O D:HOH599 4.0 17.0 1.0 O D:HOH618 4.0 37.3 1.0 NZ D:LYS221 4.1 23.2 1.0 C D:ALA308 4.1 15.2 1.0 CA D:CYS309 4.1 18.3 1.0 CB D:ASN265 4.2 18.7 1.0 CB D:CYS309 4.2 21.5 1.0 O D:HOH633 4.3 28.0 1.0 CB D:ALA308 4.3 14.1 1.0 C D:CYS309 4.4 18.1 1.0 O D:HOH586 4.8 22.0 1.0 SG D:CYS309 4.8 23.4 1.0 OD1 D:ASN265 4.9 27.4 1.0

Chlorine binding site 4 out of 4 in the WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of WDR5DELTA23 Bound to (2-(3-Phenylpropyl)-1H-Imidazol-4-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl403 b:45.6 occ:1.00 O D:HOH537 3.5 26.9 1.0 N D:THR124 3.6 16.5 1.0 O D:HOH598 3.6 28.0 1.0 O D:HOH562 3.7 27.9 1.0 CA D:LYS123 4.1 18.9 1.0 O D:THR124 4.1 14.6 1.0 CD D:LYS123 4.3 25.4 1.0 C D:LYS123 4.3 16.7 1.0 CA D:THR124 4.5 15.8 1.0 CB D:THR124 4.5 16.0 1.0 CB D:LYS123 4.7 21.1 1.0 O D:LEU122 4.8 19.3 1.0 C D:THR124 4.8 15.7 1.0 OG1 D:THR124 4.8 16.1 1.0

M.L.Dennis, B.J.Morrow, O.Dolezal, A.N.Cuzzupe, A.E.Stupple, J.Newman, J.Bentley, M.Hattarki, S.D.Nuttall, R.C.Foitzik, I.P.Street, P.A.Stupple, B.J.Monahan, T.S.Peat. Fragment Screening For A Protein-Protein Interaction Inhibitor to WDR5. Struct Dyn. V. 6 64701 2019.
ISSN: ESSN 2329-7778
PubMed: 31768400
DOI: 10.1063/1.5122849