Iron in PDB 6se4: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor, PDB code: 6se4 was solved by T.Krojer, S.Hassell-Hart, S.Picaud, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.Filippakopoulos, J.Spencer, F.Von Delft, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.51 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.520, 43.970, 79.020, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.9

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor (pdb code 6se4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor, PDB code: 6se4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe802 b:27.8 occ:0.34 FE A:L8W802 0.0 27.8 0.3 C24 A:L8W802 2.0 27.6 0.3 C23 A:L8W802 2.0 27.7 0.3 C25 A:L8W802 2.0 27.2 0.3 C27 A:L8W802 2.0 27.8 0.3 C26 A:L8W802 2.0 27.4 0.3 C17 A:L8W802 2.0 27.2 0.3 C19 A:L8W802 2.0 27.7 0.3 C20 A:L8W802 2.0 27.9 0.3 C18 A:L8W802 2.0 27.1 0.3 C21 A:L8W802 2.0 27.9 0.3 O1 A:EDO803 2.6 21.2 0.7 C21 A:L8W802 2.8 35.7 0.7 N16 A:L8W802 3.1 24.0 0.3 C20 A:L8W802 3.2 38.6 0.7 C17 A:L8W802 3.3 34.2 0.7 C1 A:EDO803 3.4 26.7 0.7 N16 A:L8W802 3.9 25.3 0.7 C19 A:L8W802 4.0 39.7 0.7 C18 A:L8W802 4.0 38.0 0.7 CD2 A:LEU94 4.0 20.9 1.0 C15 A:L8W802 4.3 23.4 0.3 O2 A:EDO803 4.4 29.4 0.7 C2 A:EDO803 4.4 28.9 0.7 C15 A:L8W802 4.5 20.6 0.7 O28 A:L8W802 4.5 21.9 0.3 O28 A:L8W802 4.6 20.3 0.7 FE A:L8W802 4.7 37.1 0.7

Iron binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe802 b:37.1 occ:0.66 FE A:L8W802 0.0 37.1 0.7 C23 A:L8W802 2.0 37.5 0.7 C27 A:L8W802 2.0 38.5 0.7 C24 A:L8W802 2.0 37.6 0.7 C25 A:L8W802 2.0 39.4 0.7 C26 A:L8W802 2.0 40.5 0.7 C19 A:L8W802 2.0 39.7 0.7 C17 A:L8W802 2.0 34.2 0.7 C18 A:L8W802 2.0 38.0 0.7 C20 A:L8W802 2.0 38.6 0.7 C21 A:L8W802 2.0 35.7 0.7 N16 A:L8W802 3.2 25.3 0.7 C19 A:L8W802 3.2 27.7 0.3 C18 A:L8W802 3.2 27.1 0.3 C20 A:L8W802 3.3 27.9 0.3 C17 A:L8W802 3.4 27.2 0.3 C21 A:L8W802 3.4 27.9 0.3 O28 A:L8W802 3.5 21.9 0.3 O28 A:L8W802 3.7 20.3 0.7 C15 A:L8W802 3.9 20.6 0.7 O A:HOH924 3.9 32.7 1.0 C15 A:L8W802 4.1 23.4 0.3 N16 A:L8W802 4.2 24.0 0.3 C10 A:L8W802 4.7 20.8 0.3 C10 A:L8W802 4.7 14.9 0.7 FE A:L8W802 4.7 27.8 0.3 N12 A:L8W802 4.8 22.8 0.3 O A:HOH935 5.0 32.2 1.0

T.Krojer, S.Hassell-Hart, S.Picaud, P.Filippakopoulos, J.Spencer, F.Von Delft. Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor To Be Published.