Zinc in PDB 6u61: BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3

The structure of BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3, PDB code: 6u61 was solved by K.Patel, J.L.Walshe, L.J.Walport, J.P.Mackay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.38 / 2.29
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	69.538, 86.752, 115.480, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.3

The binding sites of Zinc atom in the BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3 (pdb code 6u61). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3, PDB code: 6u61:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:38.7 occ:1.00 OE2 A:GLU131 2.1 38.1 1.0 NE2 A:HIS83 2.1 40.8 1.0 CD A:GLU131 3.0 43.1 1.0 CE1 A:HIS83 3.1 40.5 1.0 CD2 A:HIS83 3.1 36.7 1.0 CG A:GLU131 3.2 37.3 1.0 OE1 A:GLU131 4.1 45.8 1.0 ND1 A:HIS83 4.2 39.5 1.0 CE A:LYS127 4.3 37.6 1.0 CG A:HIS83 4.3 42.9 1.0 NZ A:LYS127 4.4 44.7 1.0 CG A:LYS127 4.5 34.0 1.0 NZ A:LYS88 4.6 64.0 1.0 CB A:GLU131 4.7 36.9 1.0 CE A:LYS88 4.7 53.9 1.0 CD A:LYS127 5.0 38.6 1.0

Zinc binding site 2 out of 3 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn202 b:50.9 occ:1.00 ND1 A:HIS114 2.1 43.0 1.0 CE1 A:HIS114 2.7 42.4 1.0 CG A:HIS114 3.0 46.4 1.0 O A:HOH332 3.1 38.9 1.0 CB A:HIS114 3.6 37.4 1.0 NE2 A:HIS114 3.7 54.0 1.0 CD2 A:HIS114 3.9 55.2 1.0 CB A:ALA105 4.2 37.3 1.0 CG2 A:VAL106 4.7 35.2 1.0 N A:HIS114 4.7 33.8 1.0 CA A:HIS114 4.8 37.8 1.0

Zinc binding site 3 out of 3 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of BRD2-BD1 in Complex with the Cyclic Peptide 3.1_3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn201 b:64.2 occ:1.00 O B:HOH328 2.0 42.3 1.0 NE2 B:HIS83 2.1 61.0 1.0 OE2 B:GLU131 2.2 54.8 1.0 O B:HOH331 2.7 41.1 1.0 O B:HOH332 2.8 47.0 1.0 CE1 B:HIS83 3.0 55.7 1.0 CD2 B:HIS83 3.1 51.9 1.0 CD B:GLU131 3.1 51.7 1.0 CG B:GLU131 3.3 50.6 1.0 CE B:LYS127 4.1 61.1 1.0 ND1 B:HIS83 4.1 58.1 1.0 CG B:HIS83 4.2 59.2 1.0 OE1 B:GLU131 4.3 55.2 1.0 CG B:LYS127 4.5 52.4 1.0 CB B:GLU131 4.7 49.8 1.0 NZ B:LYS84 4.8 62.7 1.0 CD B:LYS127 4.9 52.6 1.0

K.Patel, J.L.Walshe, L.J.Walport, J.P.Mackay. BRD3-BD1 in Complex with the Cyclic Peptide 3.1_3 To Be Published.