Bromine in PDB 8czm: Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole

The structure of Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole, PDB code: 8czm was solved by R.L.Whitehouse, O.V.Ilyichova, A.J.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.41 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.956, 64.9, 75.009, 90, 125.68, 90
R / Rfree (%)	19.7 / 22.1

The binding sites of Bromine atom in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole (pdb code 8czm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole, PDB code: 8czm:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


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 Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:40.9 occ:1.00 BR4 A:BYZ201 0.0 40.9 1.0 C4 A:BYZ201 1.9 32.1 1.0 C5 A:BYZ201 2.9 30.3 1.0 C3 A:BYZ201 3.0 28.6 1.0 OE1 A:GLN35 3.1 38.5 0.4 CE A:MET171 3.9 42.6 1.0 CE1 B:PHE29 3.9 35.2 1.0 BR4 A:BYZ203 3.9 46.5 1.0 N1 A:BYZ201 4.0 29.4 1.0 N2 A:BYZ201 4.1 35.3 1.0 C4 A:BYZ203 4.1 41.1 1.0 CD1 A:LEU40 4.1 27.7 1.0 CD A:GLN35 4.1 29.7 0.4 CD2 A:LEU40 4.3 25.6 1.0 CB A:GLN35 4.3 26.2 0.6 CB A:GLN35 4.3 26.3 0.4 CD1 B:PHE29 4.3 32.0 1.0 CG A:LEU40 4.4 25.7 1.0 CA B:GLY65 4.4 32.3 1.0 OE1 A:GLN35 4.5 32.2 0.6 CG A:GLN35 4.5 29.5 0.4 C5 A:BYZ203 4.5 29.1 1.0 CG A:GLN35 4.6 29.4 0.6 CG A:MET171 4.6 31.2 1.0 CG2 A:VAL39 4.6 35.0 1.0 C3 A:BYZ203 4.6 43.0 1.0 CZ B:PHE29 4.7 28.6 1.0 CD A:GLN35 4.8 31.8 0.6 O A:HOH352 4.9 35.4 1.0 SD A:MET171 5.0 34.8 1.0

Bromine binding site 2 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


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 Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:42.4 occ:1.00 BR4 A:BYZ202 0.0 42.4 1.0 C4 A:BYZ202 1.9 43.7 1.0 C5 A:BYZ202 2.9 47.2 1.0 C3 A:BYZ202 3.0 45.5 1.0 CE1 A:PHE36 3.6 26.9 1.0 CZ A:PHE36 3.6 27.8 1.0 CG A:PRO163 3.8 36.4 1.0 ND1 A:HIS32 4.0 38.0 1.0 N1 A:BYZ202 4.0 53.6 1.0 CG A:PRO151 4.0 26.1 1.0 CB A:HIS32 4.0 29.8 1.0 CG A:HIS32 4.0 35.2 1.0 CB A:PRO163 4.1 37.5 1.0 N2 A:BYZ202 4.1 54.2 1.0 C4 A:BYZ203 4.1 41.1 1.0 C5 A:BYZ203 4.2 29.1 1.0 BR4 A:BYZ203 4.2 46.5 1.0 CD A:PRO151 4.3 26.4 1.0 C3 A:BYZ203 4.5 43.0 1.0 N1 A:BYZ203 4.6 44.3 1.0 CE1 A:HIS32 4.7 41.1 1.0 CD1 A:PHE36 4.7 26.7 1.0 CE2 A:PHE36 4.7 23.7 1.0 CD2 A:HIS32 4.8 34.4 1.0 N2 A:BYZ203 4.9 39.1 1.0 O A:HOH336 4.9 38.0 1.0 CZ A:PHE174 4.9 25.4 1.0

Bromine binding site 3 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


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 Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:46.5 occ:1.00 BR4 A:BYZ203 0.0 46.5 1.0 C4 A:BYZ203 1.9 41.1 1.0 C5 A:BYZ203 2.9 29.1 1.0 C3 A:BYZ203 2.9 43.0 1.0 OE1 A:GLN35 3.0 38.5 0.4 CD2 A:HIS32 3.6 34.4 1.0 CD A:GLN35 3.8 29.7 0.4 CE1 A:PHE36 3.9 26.9 1.0 CB A:GLN35 3.9 26.3 0.4 CB A:GLN35 3.9 26.2 0.6 BR4 A:BYZ201 3.9 40.9 1.0 CG A:HIS32 3.9 35.2 1.0 CB A:HIS32 4.0 29.8 1.0 N1 A:BYZ203 4.0 44.3 1.0 CD1 A:PHE36 4.0 26.7 1.0 O A:HIS32 4.1 25.4 1.0 N2 A:BYZ203 4.1 39.1 1.0 CD1 A:LEU40 4.1 27.7 1.0 CA A:HIS32 4.1 27.4 1.0 BR4 A:BYZ202 4.2 42.4 1.0 CG A:GLN35 4.3 29.4 0.6 CG A:GLN35 4.4 29.5 0.4 NE2 A:HIS32 4.5 33.1 1.0 C A:HIS32 4.6 25.1 1.0 NE2 A:GLN35 4.6 31.5 0.4 O A:HOH352 4.7 35.4 1.0 C4 A:BYZ201 4.8 32.1 1.0 C5 A:BYZ201 4.9 30.3 1.0 ND1 A:HIS32 4.9 38.0 1.0 N A:PHE36 5.0 25.7 1.0

Bromine binding site 4 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


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 Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br204 b:49.9 occ:1.00 BR4 A:BYZ204 0.0 49.9 1.0 C4 A:BYZ204 1.9 48.2 1.0 C5 A:BYZ204 2.9 41.9 1.0 C3 A:BYZ204 3.0 46.0 1.0 CG A:PHE154 3.2 30.4 1.0 CD1 A:PHE154 3.5 26.8 1.0 CB A:PHE154 3.5 30.5 1.0 CD2 A:PHE154 3.5 27.4 1.0 CG1 A:VAL145 3.8 34.2 1.0 N1 A:BYZ204 4.0 48.1 1.0 N2 A:BYZ204 4.1 47.4 1.0 CE1 A:PHE154 4.1 28.5 1.0 CE2 A:PHE154 4.1 30.2 1.0 CZ A:PHE154 4.3 27.9 1.0 CE2 A:PHE25 4.4 28.0 1.0 CD2 A:LEU23 4.4 32.6 1.0 CG2 A:VAL145 4.5 33.9 1.0 CD1 A:LEU12 4.5 44.3 1.0 CG2 A:VAL16 4.6 45.3 1.0 CA A:GLY157 4.7 40.8 1.0 CB A:VAL145 4.8 31.9 1.0 CZ A:PHE25 4.9 26.6 1.0 O A:ALA141 4.9 29.6 1.0 O A:HOH376 4.9 32.8 1.0

Bromine binding site 5 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:52.0 occ:1.00 BR4 B:BYZ201 0.0 52.0 1.0 C4 B:BYZ201 1.9 43.0 1.0 C5 B:BYZ201 2.9 40.6 1.0 C3 B:BYZ201 3.0 37.0 1.0 CG B:PHE154 3.4 37.8 1.0 CG1 B:VAL145 3.4 44.9 1.0 CB B:PHE154 3.5 36.3 1.0 CD1 B:PHE154 3.6 36.6 1.0 CD2 B:PHE154 3.8 37.5 1.0 N1 B:BYZ201 4.0 46.7 1.0 N2 B:BYZ201 4.1 41.3 1.0 CG2 B:VAL145 4.2 35.3 1.0 CE2 B:PHE25 4.2 30.3 1.0 CD2 B:LEU23 4.3 36.9 1.0 CE1 B:PHE154 4.3 34.6 1.0 CE2 B:PHE154 4.4 35.8 1.0 CB B:VAL145 4.4 37.8 1.0 CA B:GLY157 4.5 48.2 1.0 CZ B:PHE154 4.6 36.1 1.0 CZ B:PHE25 4.7 30.3 1.0 CG2 B:VAL16 4.7 45.4 1.0 CD2 B:LEU12 4.8 41.5 1.0 O B:ALA141 4.8 34.2 1.0

Bromine binding site 6 out of 6 in the Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Ecdsba in A Complex with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:58.5 occ:1.00 BR4 B:BYZ202 0.0 58.5 1.0 C4 B:BYZ202 1.9 48.2 1.0 C5 B:BYZ202 2.9 40.9 1.0 C3 B:BYZ202 3.0 43.4 1.0 OH B:TYR178 3.3 32.5 1.0 O B:ALA152 3.8 32.4 1.0 CE B:MET153 3.8 36.3 1.0 CG B:GLU24 3.9 39.8 1.0 CD2 B:PHE36 3.9 37.1 1.0 CE2 B:PHE36 4.0 34.1 1.0 N1 B:BYZ202 4.0 42.9 1.0 C B:ALA152 4.0 33.1 1.0 N2 B:BYZ202 4.1 46.2 1.0 CB B:MET153 4.1 33.1 1.0 CB B:PRO151 4.2 28.4 1.0 O B:HOH327 4.2 34.6 1.0 CD B:GLU24 4.2 45.6 1.0 CB B:GLU24 4.3 34.1 1.0 CZ B:TYR178 4.3 32.2 1.0 N B:ALA152 4.3 31.3 1.0 N B:MET153 4.3 31.4 1.0 CA B:MET153 4.6 28.1 1.0 OE2 B:GLU24 4.6 53.6 1.0 CG2 B:ILE42 4.6 32.1 1.0 OE1 B:GLU24 4.7 50.7 1.0 CG B:MET153 4.7 37.6 1.0 CA B:ALA152 4.7 32.2 1.0 C B:PRO151 4.8 36.2 1.0 CE1 B:TYR178 4.8 27.4 1.0 SD B:MET153 4.9 39.3 1.0 CA B:GLU24 4.9 29.1 1.0 CA B:PRO151 5.0 30.1 1.0

R.L.Whitehouse, W.S.Alwan, O.V.Ilyichova, A.J.Taylor, I.R.Chandrashekaran, B.Mohanty, B.C.Doak, M.J.Scanlon. Fragment Screening Libraries For the Identification of Protein Hot Spots and Their Minimal Binding Pharmacophores Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00253A