Chlorine in PDB 5eap: Crystal Structure of Human WDR5 in Complex with Compound 9E

The structure of Crystal Structure of Human WDR5 in Complex with Compound 9E, PDB code: 5eap was solved by A.Dong, L.Dombrovski, D.Smil, M.Getlik, Y.Bolshan, J.R.Walker, G.Senisterra, G.Poda, R.Al-Awar, M.Schapira, M.Vedadi, C.Bountra, A.M.Edwards, C.H.Arrowsmith, P.J.Brown, H.Wu, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.162, 48.232, 63.448, 90.00, 108.01, 90.00
R / Rfree (%)	20.5 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Human WDR5 in Complex with Compound 9E (pdb code 5eap). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human WDR5 in Complex with Compound 9E, PDB code: 5eap:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human WDR5 in Complex with Compound 9E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human WDR5 in Complex with Compound 9E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:32.9 occ:1.00 O A:HOH591 3.1 22.7 1.0 O A:HOH507 3.2 18.4 1.0 O A:HOH538 3.3 32.5 1.0 NZ A:LYS221 3.4 33.6 1.0 O A:HOH586 3.5 37.2 1.0 CZ A:PHE263 3.7 20.4 1.0 CE A:LYS221 3.9 31.4 1.0 CD A:LYS52 4.0 14.7 1.0 CE1 A:PHE263 4.1 19.6 1.0 CE A:LYS52 4.1 15.5 1.0 O A:HOH552 4.4 35.9 1.0 NZ A:LYS52 4.6 14.0 1.0 O A:HOH578 4.6 16.9 1.0 O A:HOH557 4.7 26.5 1.0 CE2 A:PHE263 4.7 20.3 1.0 NE2 A:HIS178 4.9 22.9 1.0 O A:HOH582 4.9 15.7 1.0 OD1 A:ASN265 4.9 24.9 1.0 OD1 A:ASN136 4.9 20.3 1.0

M.Getlik, D.Smil, C.Zepeda-Velazquez, Y.Bolshan, G.Poda, H.Wu, A.Dong, E.Kuznetsova, R.Marcellus, G.Senisterra, L.Dombrovski, T.Hajian, T.Kiyota, M.Schapira, C.H.Arrowsmith, P.J.Brown, M.Vedadi, R.Al-Awar. Structure-Based Optimization of A Small Molecule Antagonist of the Interaction Between Wd Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). J. Med. Chem. V. 59 2478 2016.
ISSN: ISSN 1520-4804
PubMed: 26958703
DOI: 10.1021/ACS.JMEDCHEM.5B01630