Iodine in PDB 4dzl: A De Novo Designed Coiled Coil Cc-Tri

The structure of A De Novo Designed Coiled Coil Cc-Tri, PDB code: 4dzl was solved by M.Bruning, A.R.Thomson, N.R.Zaccai, 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)	19.42 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	102.761, 108.441, 41.608, 90.00, 90.00, 90.00
R / Rfree (%)	24.8 / 28.8

Pages:

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

Binding sites:

The binding sites of Iodine atom in the A De Novo Designed Coiled Coil Cc-Tri (pdb code 4dzl). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 12 binding sites of Iodine where determined in the A De Novo Designed Coiled Coil Cc-Tri, PDB code: 4dzl:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ A:I22 b:33.1 occ:1.00 I A:PHI22 0.0 33.1 1.0 CZ A:PHI22 2.1 28.2 1.0 CE1 A:PHI22 2.9 20.7 1.0 CE2 A:PHI22 3.2 22.4 1.0 CD1 A:PHI22 4.3 25.8 1.0 CD2 A:PHI22 4.5 26.9 1.0 CG A:PHI22 4.9 21.2 1.0

Iodine binding site 2 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ I:I22 b:46.7 occ:1.00 I I:PHI22 0.0 46.7 1.0 CZ I:PHI22 2.1 31.7 1.0 CE2 I:PHI22 2.9 26.6 1.0 CE1 I:PHI22 3.1 26.5 1.0 O C:ALA18 3.2 17.8 1.0 C C:ALA18 3.6 14.3 1.0 CA C:ALA19 3.7 17.0 1.0 N C:ALA19 3.8 14.5 1.0 I L:PHI22 3.8 57.5 1.0 CB C:PHI22 3.8 17.9 1.0 CB I:ALA26 4.2 14.8 1.0 CB C:ALA18 4.2 13.2 1.0 CD2 I:PHI22 4.2 29.8 1.0 CG C:PHI22 4.3 21.3 1.0 CD1 I:PHI22 4.4 29.3 1.0 CB C:ALA19 4.5 14.9 1.0 CA C:ALA18 4.5 14.9 1.0 CD1 C:PHI22 4.6 26.6 1.0 O C:HOH106 4.6 2.0 0.5 CD1 L:TYR31 4.7 69.2 1.0 C C:ALA19 4.7 15.5 1.0 CE1 L:TYR31 4.8 63.9 1.0 CG L:TYR31 4.8 59.1 1.0 CG I:PHI22 4.8 23.4 1.0 O C:ALA19 4.9 16.3 1.0 CZ L:TYR31 4.9 70.2 1.0 CD2 L:TYR31 4.9 59.0 1.0 CD2 C:PHI22 4.9 25.3 1.0 CE2 L:TYR31 4.9 68.1 1.0

Iodine binding site 3 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ C:I22 b:32.2 occ:1.00 I C:PHI22 0.0 32.2 1.0 CZ C:PHI22 2.1 27.0 1.0 CE1 C:PHI22 3.0 21.0 1.0 CE2 C:PHI22 3.1 19.8 1.0 CB F:ALA25 3.8 15.3 1.0 CE1 F:PHI22 3.9 23.6 1.0 N F:ALA26 4.0 17.3 1.0 CE2 F:TYR31 4.2 17.3 1.0 CZ F:PHI22 4.3 28.5 1.0 CA F:ALA26 4.3 14.8 1.0 C F:ALA25 4.3 18.1 1.0 CD1 C:PHI22 4.4 26.6 1.0 CD2 C:PHI22 4.4 25.3 1.0 CD1 F:PHI22 4.5 26.2 1.0 CD2 F:TYR31 4.6 14.2 1.0 CG F:GLN29 4.6 26.7 1.0 I F:PHI22 4.6 37.7 1.0 CA F:ALA25 4.7 17.7 1.0 O F:ALA25 4.7 23.4 1.0 CB I:ALA25 4.7 14.3 1.0 CB F:ALA26 4.7 11.3 1.0 O F:PHI22 4.8 17.3 1.0 CG C:PHI22 4.9 21.3 1.0

Iodine binding site 4 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ B:I22 b:26.5 occ:1.00 I B:PHI22 0.0 26.5 1.0 CZ B:PHI22 2.1 25.6 1.0 CE2 B:PHI22 3.0 19.2 1.0 CE1 B:PHI22 3.1 19.5 1.0 CD2 B:PHI22 4.3 24.1 1.0 CD1 B:PHI22 4.4 23.7 1.0 CB B:ALA26 4.6 14.8 1.0 CG B:PHI22 4.9 19.3 1.0

Iodine binding site 5 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ E:I22 b:25.9 occ:1.00 I E:PHI22 0.0 25.9 1.0 CZ E:PHI22 2.1 25.7 1.0 CE1 E:PHI22 3.1 20.9 1.0 CE2 E:PHI22 3.1 18.0 1.0 O G:ALA18 3.9 16.5 1.0 C G:ALA18 4.1 13.1 1.0 N G:ALA19 4.3 14.7 1.0 CB G:ALA18 4.3 11.4 1.0 CB G:PHI22 4.4 17.3 1.0 CA G:ALA19 4.4 14.7 1.0 CD1 E:PHI22 4.4 25.2 1.0 CD2 E:PHI22 4.4 22.3 1.0 CG G:PHI22 4.8 19.9 1.0 CA G:ALA18 4.9 14.5 1.0 CG E:PHI22 4.9 18.7 1.0 CD1 G:PHI22 4.9 25.8 1.0

Iodine binding site 6 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ F:I22 b:37.7 occ:1.00 I F:PHI22 0.0 37.7 1.0 CZ F:PHI22 2.1 28.5 1.0 CE2 F:PHI22 3.1 22.2 1.0 CE1 F:PHI22 3.1 23.6 1.0 CB L:PHI22 4.1 35.0 1.0 CB C:ALA26 4.1 16.5 1.0 CB C:TYR31 4.1 23.7 1.0 CE2 C:PHI22 4.2 19.8 1.0 CG C:TYR31 4.3 20.0 1.0 CD1 C:TYR31 4.4 28.6 1.0 CD2 F:PHI22 4.4 26.7 1.0 CG L:PHI22 4.4 37.3 1.0 CD1 F:PHI22 4.4 26.2 1.0 I C:PHI22 4.6 32.2 1.0 CD2 L:PHI22 4.6 42.6 1.0 CZ C:PHI22 4.7 27.0 1.0 CB F:ALA26 4.8 11.3 1.0 CA L:ALA19 4.9 28.9 1.0 O L:ALA18 4.9 31.5 1.0 CD2 F:TYR31 4.9 14.2 1.0 CA C:ALA26 4.9 17.6 1.0 CD2 C:TYR31 4.9 22.3 1.0 CG F:PHI22 5.0 21.6 1.0

Iodine binding site 7 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ G:I22 b:32.1 occ:1.00 I G:PHI22 0.0 32.1 1.0 CZ G:PHI22 2.1 27.8 1.0 CE2 G:PHI22 3.1 22.4 1.0 CE1 G:PHI22 3.1 23.4 1.0 O E:ALA18 3.9 16.1 1.0 C E:ALA18 4.1 13.7 1.0 CB E:ALA18 4.2 13.7 1.0 CB E:PHI22 4.2 17.1 1.0 CD2 G:PHI22 4.4 25.7 1.0 CD1 G:PHI22 4.4 25.8 1.0 N E:ALA19 4.5 15.6 1.0 CD1 E:PHI22 4.6 25.2 1.0 CA E:ALA19 4.7 13.7 1.0 CG E:PHI22 4.7 18.7 1.0 CA E:ALA18 4.7 14.9 1.0 CG G:PHI22 4.9 19.9 1.0

Iodine binding site 8 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ H:I22 b:85.1 occ:1.00 I H:PHI22 0.0 85.1 1.0 CZ H:PHI22 2.1 53.6 1.0 CE2 H:PHI22 3.0 46.4 1.0 CE1 H:PHI22 3.1 48.8 1.0 CD2 H:PHI22 4.4 45.4 1.0 CD1 H:PHI22 4.4 47.0 1.0 CG H:PHI22 4.9 38.4 1.0

Iodine binding site 9 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ J:I22 b:64.0 occ:1.00 I J:PHI22 0.0 64.0 1.0 CZ J:PHI22 2.1 39.8 1.0 CE2 J:PHI22 3.1 34.3 1.0 CE1 J:PHI22 3.1 35.4 1.0 CD2 J:PHI22 4.4 37.3 1.0 CD1 J:PHI22 4.5 38.4 1.0 CG J:PHI22 5.0 32.5 1.0

Iodine binding site 10 out of 12 in the A De Novo Designed Coiled Coil Cc-Tri


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of A De Novo Designed Coiled Coil Cc-Tri within 5.0Å range: probe atom residue distance (Å) B Occ D:I22 b:40.1 occ:1.00 I D:PHI22 0.0 40.1 1.0 CZ D:PHI22 2.1 30.1 1.0 CE2 D:PHI22 3.0 24.1 1.0 CE1 D:PHI22 3.1 24.2 1.0 CD2 D:PHI22 4.4 28.7 1.0 CD1 D:PHI22 4.4 29.2 1.0 CG D:PHI22 4.9 24.3 1.0

J.M.Fletcher, A.L.Boyle, M.Bruning, G.J.Bartlett, T.L.Vincent, N.R.Zaccai, C.T.Armstrong, E.H.Bromley, P.J.Booth, R.L.Brady, A.R.Thomson, D.N.Woolfson. A Basis Set of De Novo Coiled-Coil Peptide Oligomers For Rational Protein Design and Synthetic Biology. Acs Synth Biol V. 1 240 2012.
ISSN: ESSN 2161-5063
PubMed: 23651206
DOI: 10.1021/SB300028Q