Iodine in PDB 6u8h: BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2

The structure of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2, PDB code: 6u8h 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)	47.44 / 2.07
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	89.587, 89.587, 71.592, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.3

The binding sites of Iodine atom in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 (pdb code 6u8h). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2, PDB code: 6u8h:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:23.5 occ:0.50 NE1 A:TRP97 3.6 23.0 1.0 NE2 A:GLN94 3.7 32.7 1.0 CG A:GLN94 4.2 29.4 1.0 CE A:MET165 4.3 28.1 1.0 CD1 A:TRP97 4.3 20.7 1.0 CD1 A:PHE95 4.4 42.5 1.0 CD A:GLN94 4.5 32.9 1.0 CE1 A:PHE95 4.5 66.5 1.0 CE2 A:TRP97 4.7 21.6 1.0 O A:GLN94 4.7 24.0 1.0 C21 C:PE3105 4.8 32.4 0.5 C23 C:PE3105 5.0 33.5 0.5

Iodine binding site 2 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:34.1 occ:0.50 O A:HOH305 3.4 39.4 1.0 CA A:TYR81 4.1 31.4 1.0 OE1 A:GLN80 4.1 43.2 1.0 O A:GLN80 4.2 26.6 1.0 CG2 A:VAL85 4.2 36.6 1.0 CG A:GLN80 4.3 37.3 1.0 N A:TYR81 4.3 28.2 1.0 CD1 A:TYR81 4.4 36.7 1.0 C A:GLN80 4.4 26.8 1.0 CB A:TYR81 4.5 33.3 1.0 CD A:GLN80 4.6 44.7 1.0 O A:HOH411 4.7 53.7 1.0 CB A:LYS84 4.7 40.1 1.0 CD A:LYS84 4.9 66.2 1.0 CB A:GLN80 4.9 31.7 1.0 CG A:TYR81 4.9 35.2 1.0

Iodine binding site 3 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I203 b:47.6 occ:0.50 O A:HOH373 3.3 54.0 1.0 O A:HOH332 3.5 51.1 1.0 CE A:LYS127 3.7 44.2 1.0 CA A:LYS88 3.9 33.9 1.0 CG A:MET87 4.0 29.2 1.0 CD A:LYS127 4.1 40.3 1.0 N A:LYS88 4.1 28.6 1.0 O A:MET87 4.2 26.3 1.0 C A:MET87 4.3 29.2 1.0 CB A:LYS88 4.4 45.4 1.0 CB A:TRP91 4.4 25.8 1.0 CG A:LYS127 4.5 30.7 1.0 CG A:TRP91 4.6 27.7 1.0 CD1 A:TRP91 4.7 35.9 1.0 O A:HIS83 4.8 31.1 1.0 CB A:MET87 4.8 25.7 1.0 CG A:LYS88 4.8 48.6 1.0 CE1 A:HIS83 4.9 41.6 1.0 C A:LYS88 5.0 37.5 1.0

Iodine binding site 4 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ C:I102 b:23.6 occ:0.50 O C:HOH208 3.3 21.5 1.0 O A:HOH375 3.4 34.7 1.0 NE2 A:GLN101 3.5 34.8 1.0 CE3 C:TRP3 4.1 24.0 1.0 CB C:LEU4 4.3 20.7 1.0 O3 A:GOL205 4.4 62.0 1.0 C2 A:GOL205 4.5 56.1 1.0 CD A:GLN101 4.5 31.2 1.0 CZ3 C:TRP3 4.5 24.2 1.0 OE1 A:GLN101 4.7 27.4 1.0 N C:LEU4 4.7 20.4 1.0 CD1 C:LEU4 4.7 29.6 1.0 NZ A:LYS107 4.8 39.1 1.0 O2 A:GOL205 4.8 40.2 1.0 CA C:LEU4 4.9 24.4 1.0 CD2 C:TRP3 4.9 17.5 1.0 C3 A:GOL205 4.9 57.6 1.0 CG C:LEU4 5.0 25.8 1.0

Iodine binding site 5 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ C:I103 b:41.8 occ:0.50 I C:IOD104 3.5 69.4 0.5 N C:TRP3 3.5 20.7 1.0 O37 C:PE3105 3.5 57.0 0.5 O C:HOH208 3.6 21.5 1.0 C36 C:PE3105 3.7 59.0 0.5 C35 C:PE3105 3.7 60.5 0.5 C32 C:PE3105 3.7 53.5 0.5 CB C:SER2 4.0 21.6 1.0 O34 C:PE3105 4.0 58.5 0.5 CB C:TRP3 4.1 18.8 1.0 CA C:SER2 4.1 20.7 1.0 C C:SER2 4.3 20.7 1.0 C29 C:PE3105 4.4 35.2 0.5 CA C:TRP3 4.4 21.0 1.0 C33 C:PE3105 4.5 57.0 0.5 C30 C:PE3105 4.7 36.3 0.5 O31 C:PE3105 4.8 45.8 0.5 C38 C:PE3105 4.9 52.9 0.5 O28 C:PE3105 4.9 28.2 0.5 O A:HOH404 4.9 62.2 1.0

Iodine binding site 6 out of 6 in the BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of BRD2-BD1 in Complex with the Cyclic Peptide 3.2_2 within 5.0Å range: probe atom residue distance (Å) B Occ C:I104 b:69.4 occ:0.50 I C:IOD103 3.5 41.8 0.5 O C:HOH208 3.8 21.5 1.0 CB C:SER2 4.3 21.6 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.