Bromine in PDB 4kvu: Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF

The structure of Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF, PDB code: 4kvu was solved by A.J.Burton, C.Agnew, R.L.Brady, D.N.Woolfson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.70 / 1.80
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.010, 60.980, 125.440, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 21.6

The binding sites of Bromine atom in the Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF (pdb code 4kvu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF, PDB code: 4kvu:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF


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 A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF within 5.0Å range: probe atom residue distance (Å) B Occ A:Br22 b:33.3 occ:0.30 BR A:4BF22 0.0 33.3 0.3 CZ A:4BF22 1.9 25.2 1.0 CE1 A:4BF22 2.8 30.8 1.0 CE2 A:4BF22 2.9 21.9 1.0 O A:HOH221 3.1 35.6 1.0 O1 A:GOL101 3.7 50.4 1.0 CD1 A:4BF22 4.2 19.6 1.0 CD2 A:4BF22 4.2 20.7 1.0 C1 A:GOL101 4.7 62.2 1.0 CG A:4BF22 4.7 16.7 1.0 O A:HOH201 4.8 21.0 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF


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 A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF within 5.0Å range: probe atom residue distance (Å) B Occ B:Br22 b:27.0 occ:0.32 BR B:4BF22 0.0 27.0 0.3 CZ B:4BF22 1.9 42.5 1.0 CE1 B:4BF22 2.8 43.6 1.0 CE2 B:4BF22 2.9 27.6 1.0 CD1 B:4BF22 4.1 24.4 1.0 CD2 B:4BF22 4.2 24.6 1.0 CG B:4BF22 4.7 20.9 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF


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 A 6-Helix Coiled Coil Cc-Hex-L17C-W224BF within 5.0Å range: probe atom residue distance (Å) B Occ C:Br22 b:28.6 occ:0.32 BR C:4BF22 0.0 28.6 0.3 CZ C:4BF22 1.9 25.5 1.0 CE1 C:4BF22 2.8 29.4 1.0 CE2 C:4BF22 2.8 18.8 1.0 CD1 C:4BF22 4.1 28.3 1.0 CD2 C:4BF22 4.1 21.7 1.0 CG C:4BF22 4.7 17.0 1.0

A.J.Burton, F.Thomas, C.Agnew, K.L.Hudson, S.E.Halford, R.L.Brady, D.N.Woolfson. Accessibility, Reactivity, and Selectivity of Side Chains Within A Channel of De Novo Peptide Assembly. J.Am.Chem.Soc. V. 135 12524 2013.
ISSN: ISSN 0002-7863
PubMed: 23924058
DOI: 10.1021/JA4053027