Bromine in PDB 4kvv: Crystal Structure of An Alkylated Cys Mutant of Cc-Hex

The structure of Crystal Structure of An Alkylated Cys Mutant of Cc-Hex, PDB code: 4kvv 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)	36.34 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	56.020, 56.020, 286.500, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 23.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex (pdb code 4kvv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex, PDB code: 4kvv:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br22 b:66.1 occ:1.00 BR A:4BF22 0.0 66.1 1.0 CZ A:4BF22 1.9 51.2 1.0 CE2 A:4BF22 2.8 49.5 1.0 CE1 A:4BF22 2.9 50.2 1.0 CD2 A:4BF22 4.2 45.8 1.0 CD1 A:4BF22 4.2 45.2 1.0 HB2 A:ALA26 4.3 51.5 1.0 CG A:4BF22 4.7 41.6 1.0

Bromine binding site 2 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br22 b:43.3 occ:0.59 BR B:4BF22 0.0 43.3 0.6 CZ B:4BF22 1.9 57.6 1.0 CE1 B:4BF22 2.9 32.6 1.0 CE2 B:4BF22 2.9 33.7 1.0 HB2 B:ALA26 3.7 43.3 1.0 CD1 B:4BF22 4.2 29.7 1.0 CD2 B:4BF22 4.2 30.8 1.0 HB1 B:ALA26 4.3 43.3 1.0 CB B:ALA26 4.5 36.0 1.0 CG B:4BF22 4.7 28.7 1.0

Bromine binding site 3 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br22 b:69.6 occ:1.00 BR C:4BF22 0.0 69.6 1.0 CZ C:4BF22 1.9 48.5 1.0 CE1 C:4BF22 2.8 45.8 1.0 CE2 C:4BF22 2.9 45.1 1.0 HA L:ALA26 3.3 29.4 1.0 HG2 L:LYS25 3.3 48.1 1.0 HB2 L:ALA26 4.0 37.1 1.0 OE1 L:GLN29 4.0 37.1 0.0 HE2 L:LYS25 4.0 63.8 0.0 CA L:ALA26 4.1 24.5 1.0 HD3 L:LYS25 4.1 56.2 1.0 CD1 C:4BF22 4.1 39.8 1.0 CD2 C:4BF22 4.2 39.2 1.0 CG L:LYS25 4.2 40.1 1.0 N L:ALA26 4.4 22.9 1.0 CE2 L:4BF22 4.4 31.0 1.0 O L:GLY30 4.4 68.4 1.0 CB L:ALA26 4.5 30.9 1.0 O L:LYS25 4.5 28.9 1.0 CD L:LYS25 4.6 46.8 1.0 HB3 L:LYS25 4.6 39.0 1.0 C L:LYS25 4.6 29.5 1.0 HB1 L:ALA26 4.7 37.1 1.0 CG C:4BF22 4.7 39.5 1.0 CG L:GLN29 4.7 51.0 0.0 H L:ALA26 4.7 27.5 1.0 CE L:LYS25 4.8 53.1 0.0 C L:GLY30 4.8 77.2 1.0 CD L:GLN29 4.8 41.8 0.0 BR L:4BF22 4.8 43.8 0.6 HG3 L:LYS25 4.9 48.1 1.0 O C:HOH116 4.9 38.1 1.0 CB L:LYS25 5.0 32.5 1.0 CZ L:4BF22 5.0 28.9 1.0

Bromine binding site 4 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ D:Br22 b:50.3 occ:0.55 BR D:4BF22 0.0 50.3 0.6 CZ D:4BF22 1.9 49.2 1.0 CE1 D:4BF22 2.8 34.6 1.0 CE2 D:4BF22 2.9 32.8 1.0 HB2 D:ALA26 3.4 43.4 1.0 HB1 D:ALA26 4.0 43.4 1.0 CD1 D:4BF22 4.1 30.6 1.0 CB D:ALA26 4.2 36.2 1.0 CD2 D:4BF22 4.2 29.0 1.0 CG D:4BF22 4.7 27.9 1.0 HB3 D:ALA26 4.8 43.4 1.0 HA D:ALA26 4.9 41.3 1.0

Bromine binding site 5 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ E:Br22 b:53.7 occ:1.00 BR E:4BF22 0.0 53.7 1.0 CZ E:4BF22 1.9 43.6 1.0 CE1 E:4BF22 2.8 40.9 1.0 CE2 E:4BF22 2.9 41.1 1.0 HB2 E:ALA26 4.0 72.4 1.0 CD1 E:4BF22 4.1 35.8 1.0 CD2 E:4BF22 4.2 35.9 1.0 HB1 E:ALA26 4.6 72.4 1.0 CG E:4BF22 4.7 33.3 1.0 CB E:ALA26 4.7 60.3 1.0

Bromine binding site 6 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


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 An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ F:Br22 b:32.2 occ:0.64 BR F:4BF22 0.0 32.2 0.6 CZ F:4BF22 1.9 23.1 1.0 CE2 F:4BF22 2.9 30.7 1.0 CE1 F:4BF22 2.9 32.1 1.0 CD2 F:4BF22 4.2 34.0 1.0 CD1 F:4BF22 4.2 27.5 1.0 CG F:4BF22 4.7 26.9 1.0

Bromine binding site 7 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ G:Br22 b:34.9 occ:0.57 BR G:4BF22 0.0 34.9 0.6 CZ G:4BF22 1.9 25.7 1.0 CE2 G:4BF22 2.9 27.7 1.0 CE1 G:4BF22 2.9 33.4 1.0 CD2 G:4BF22 4.2 24.2 1.0 CD1 G:4BF22 4.2 28.4 1.0 CG G:4BF22 4.7 21.6 1.0

Bromine binding site 8 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ H:Br22 b:37.3 occ:0.64 BR H:4BF22 0.0 37.3 0.6 CZ H:4BF22 1.9 33.1 1.0 CE2 H:4BF22 2.8 32.9 1.0 CE1 H:4BF22 2.8 37.9 1.0 CD2 H:4BF22 4.1 30.4 1.0 CD1 H:4BF22 4.1 32.0 1.0 CG H:4BF22 4.7 28.3 1.0 HZ3 A:LYS25 4.9 62.7 0.0 HE2 A:LYS25 5.0 62.8 0.0

Bromine binding site 9 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ I:Br22 b:45.5 occ:0.49 BR I:4BF22 0.0 45.5 0.5 CZ I:4BF22 1.9 36.3 1.0 CE1 I:4BF22 2.8 45.7 1.0 CE2 I:4BF22 2.9 33.9 1.0 CD1 I:4BF22 4.1 44.1 1.0 CD2 I:4BF22 4.2 29.8 1.0 CG I:4BF22 4.7 28.3 1.0 HB2 I:ALA26 4.8 42.3 1.0

Bromine binding site 10 out of 12 in the Crystal Structure of An Alkylated Cys Mutant of Cc-Hex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of An Alkylated Cys Mutant of Cc-Hex within 5.0Å range: probe atom residue distance (Å) B Occ J:Br22 b:42.9 occ:0.56 BR J:4BF22 0.0 42.9 0.6 CZ J:4BF22 1.9 38.9 1.0 CE1 J:4BF22 2.8 35.7 1.0 CE2 J:4BF22 2.8 37.6 1.0 CD1 J:4BF22 4.1 34.5 1.0 CD2 J:4BF22 4.2 36.3 1.0 CG J:4BF22 4.7 31.0 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