Bromine in PDB 4nyv: Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand

The structure of Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand, PDB code: 4nyv was solved by P.Filippakopoulos, S.Picaud, I.Felletar, O.Fedorov, S.Martin, O.P.Monteiro, F.Von Delft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.27 / 1.83
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	36.150, 55.680, 69.080, 90.21, 104.03, 108.61
R / Rfree (%)	19.2 / 25.1

The binding sites of Bromine atom in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand (pdb code 4nyv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand, PDB code: 4nyv:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1201 b:68.9 occ:1.00 BR A:15E1201 0.0 68.9 1.0 CAA A:15E1201 1.9 49.7 1.0 CAF A:15E1201 2.9 43.7 1.0 CAB A:15E1201 2.9 44.1 1.0 CD2 A:LEU1120 3.8 39.8 1.0 CAE A:15E1201 4.2 37.8 1.0 CAC A:15E1201 4.2 46.6 1.0 CAD A:15E1201 4.7 35.7 1.0 NH1 A:ARG1173 4.8 35.0 0.5 NH2 A:ARG1173 4.9 31.2 0.5 CG2 A:VAL1174 5.0 24.9 1.0 CG A:LEU1120 5.0 30.5 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1201 b:89.2 occ:1.00 BR B:15E1201 0.0 89.2 1.0 CAA B:15E1201 1.9 47.6 1.0 CAB B:15E1201 2.9 36.7 1.0 CAF B:15E1201 2.9 34.6 1.0 CD2 B:LEU1120 3.9 36.9 1.0 CAC B:15E1201 4.2 31.3 1.0 CAE B:15E1201 4.2 25.6 1.0 NH1 B:ARG1173 4.3 27.6 0.5 CB B:LEU1120 4.6 29.2 1.0 CG B:LEU1120 4.6 26.9 1.0 CAD B:15E1201 4.7 25.9 1.0 CD1 B:LEU1120 4.7 26.4 1.0 O B:LEU1120 4.9 35.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1201 b:61.4 occ:1.00 BR C:15E1201 0.0 61.4 1.0 CAA C:15E1201 1.9 28.8 1.0 CAB C:15E1201 2.8 33.0 1.0 CAF C:15E1201 2.8 30.9 1.0 NH2 C:ARG1173 3.4 38.5 1.0 CAC C:15E1201 4.1 28.3 1.0 CAE C:15E1201 4.1 22.9 1.0 O C:HOH1340 4.1 28.1 1.0 CD2 C:LEU1120 4.3 31.7 1.0 O C:HOH1344 4.4 31.6 1.0 CAD C:15E1201 4.6 23.7 1.0 CZ C:ARG1173 4.7 35.9 1.0 O C:LEU1120 4.7 30.7 1.0 CB C:LEU1120 4.7 28.4 1.0 CG C:LEU1120 4.9 33.8 1.0 CD1 C:LEU1120 5.0 28.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1201 b:59.2 occ:1.00 BR D:15E1201 0.0 59.2 1.0 CAA D:15E1201 1.9 48.2 1.0 CAB D:15E1201 2.8 37.6 1.0 CAF D:15E1201 2.9 33.2 1.0 NH2 D:ARG1173 3.8 32.3 1.0 CAC D:15E1201 4.1 38.5 1.0 O D:HOH1320 4.2 33.1 1.0 CAE D:15E1201 4.2 23.7 1.0 CD2 D:LEU1120 4.2 32.0 1.0 O D:HOH1359 4.4 35.9 1.0 CD1 D:LEU1120 4.5 34.5 1.0 CB D:LEU1120 4.6 38.9 1.0 CG D:LEU1120 4.6 31.8 1.0 CAD D:15E1201 4.7 29.6 1.0 O D:LEU1120 4.7 40.3 1.0

P.Filippakopoulos, S.Picaud, I.Felletar, O.Fedorov, S.Martin, O.P.Monteiro, F.Von Delft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp. Crystal Structure of the Bromodomain of Human Crebbp in Complex with A Quinazolin-One Ligand To Be Published.