Chlorine in PDB 4ddf: Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4

The structure of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4, PDB code: 4ddf was solved by M.R.Sawaya, N.P.King, W.Sheffler, D.Baker, T.O.Yeates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.84 / 3.15
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	169.460, 169.460, 119.930, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.1

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 (pdb code 4ddf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4, PDB code: 4ddf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:53.2 occ:1.00 OG A:SER80 2.8 59.6 1.0 CG A:PRO79 3.3 68.6 1.0 CD A:PRO79 3.7 60.7 1.0 CD2 A:HIS78 3.7 74.4 1.0 N A:SER80 3.9 50.2 1.0 CG1 A:VAL116 4.0 42.5 1.0 CB A:HIS78 4.0 58.8 1.0 N A:PRO79 4.0 55.1 1.0 CB A:SER80 4.0 50.8 1.0 CB A:PRO79 4.2 62.7 1.0 CG A:HIS78 4.2 66.8 1.0 C A:HIS78 4.5 55.8 1.0 CA A:PRO79 4.6 55.6 1.0 CA A:SER80 4.6 47.4 1.0 CA A:HIS78 4.7 56.3 1.0 C A:PRO79 4.8 55.4 1.0 NE2 A:HIS78 4.9 76.0 1.0

Chlorine binding site 2 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:78.9 occ:1.00 OG1 B:THR36 3.0 65.7 1.0 OH C:TYR137 3.9 34.4 1.0 CE B:MET17 4.0 62.6 1.0 CB B:THR36 4.3 60.6 1.0 CE1 B:PHE42 4.3 47.5 1.0 N B:THR36 4.3 45.8 1.0 CZ C:TYR137 4.8 34.7 1.0 CA B:THR36 4.9 49.0 1.0 CE2 C:TYR137 5.0 31.6 1.0 CG2 B:ILE13 5.0 45.0 1.0

Chlorine binding site 3 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:35.9 occ:1.00 OG B:SER80 3.0 38.8 1.0 N B:SER80 3.7 33.0 1.0 CL J:CL202 3.7 48.9 1.0 CB B:SER80 3.8 30.7 1.0 CD B:PRO79 3.9 44.2 1.0 N B:PRO79 4.1 39.4 1.0 CB B:HIS78 4.1 47.3 1.0 CG1 B:VAL116 4.1 34.9 1.0 CB J:SER80 4.2 52.8 1.0 CB B:PRO79 4.2 43.8 1.0 CA B:SER80 4.4 30.3 1.0 CG B:PRO79 4.4 50.8 1.0 C B:HIS78 4.5 43.0 1.0 CA B:PRO79 4.5 38.0 1.0 OG J:SER80 4.6 67.3 1.0 C B:PRO79 4.6 38.0 1.0 CA B:HIS78 4.8 43.8 1.0 CD2 B:HIS78 4.8 61.0 1.0 CG B:HIS78 4.9 55.0 1.0 CA J:SER80 4.9 45.5 1.0 N J:SER80 5.0 47.6 1.0

Chlorine binding site 4 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:80.0 occ:1.00 OG C:SER80 3.1 75.8 1.0 CD C:PRO79 3.5 85.3 1.0 N C:SER80 3.8 71.1 1.0 N C:PRO79 3.9 78.8 1.0 CB C:HIS78 4.0 79.5 1.0 CB C:SER80 4.0 70.0 1.0 CD2 C:HIS78 4.2 91.0 1.0 CG1 C:VAL116 4.2 67.5 1.0 CG C:PRO79 4.2 92.8 1.0 CB C:PRO79 4.3 85.0 1.0 CG C:HIS78 4.4 86.1 1.0 C C:HIS78 4.5 79.9 1.0 CA C:SER80 4.5 66.8 1.0 CA C:PRO79 4.5 77.7 1.0 CA C:HIS78 4.6 79.3 1.0 C C:PRO79 4.7 76.8 1.0

Chlorine binding site 5 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:65.0 occ:1.00 OG E:SER80 3.2 74.3 1.0 CD2 E:HIS78 3.5 99.2 1.0 CD E:PRO79 3.6 81.2 1.0 N E:SER80 3.9 72.0 1.0 CG1 E:VAL116 3.9 70.1 1.0 CG E:HIS78 4.0 92.6 1.0 CB E:HIS78 4.0 85.2 1.0 N E:PRO79 4.1 77.2 1.0 CB E:SER80 4.1 71.7 1.0 CG E:PRO79 4.2 88.0 1.0 CB E:PRO79 4.3 81.9 1.0 NE2 E:HIS78 4.6 0.9 1.0 C E:HIS78 4.6 80.2 1.0 CA E:PRO79 4.6 76.5 1.0 CA E:SER80 4.7 70.0 1.0 C E:PRO79 4.8 77.2 1.0 CA E:HIS78 4.8 82.3 1.0

Chlorine binding site 6 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl201 b:79.2 occ:1.00 OG F:SER80 3.0 0.6 1.0 CG1 F:VAL116 3.6 83.4 1.0 CB F:HIS78 3.6 0.1 1.0 CD2 F:HIS78 3.8 0.9 1.0 CD F:PRO79 3.8 0.3 1.0 N F:SER80 4.0 0.6 1.0 CB F:SER80 4.0 0.1 1.0 CG F:HIS78 4.0 0.5 1.0 N F:PRO79 4.1 0.7 1.0 C F:HIS78 4.4 0.2 1.0 CA F:HIS78 4.4 0.5 1.0 CA F:SER80 4.6 97.5 1.0 CG F:PRO79 4.7 0.3 1.0 CB F:PRO79 4.7 0.2 1.0 CA F:PRO79 4.8 0.2 1.0 C F:PRO79 4.9 0.5 1.0

Chlorine binding site 7 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl202 b:90.1 occ:1.00 OG G:SER80 3.3 0.8 1.0 CD G:PRO79 3.6 0.8 1.0 CB G:HIS78 3.9 0.3 1.0 CD2 G:HIS78 3.9 0.1 1.0 CG1 G:VAL116 4.0 90.8 1.0 N G:PRO79 4.1 0.5 1.0 N G:SER80 4.1 95.3 1.0 CG G:HIS78 4.2 0.6 1.0 CB G:SER80 4.3 97.3 1.0 CG G:PRO79 4.4 1.0 1.0 C G:HIS78 4.5 0.3 1.0 CB G:PRO79 4.6 0.9 1.0 CA G:HIS78 4.6 0.1 1.0 CA G:PRO79 4.8 0.3 1.0 CA G:SER80 4.8 93.5 1.0 C G:PRO79 4.9 99.8 1.0

Chlorine binding site 8 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl202 b:0.4 occ:1.00 OG H:SER80 2.8 0.8 1.0 CB H:HIS78 3.5 0.7 1.0 CG1 H:VAL116 3.5 96.5 1.0 N H:SER80 3.7 0.7 1.0 CD H:PRO79 3.8 0.5 1.0 CB H:SER80 3.8 0.4 1.0 CD2 H:HIS78 3.8 0.2 1.0 N H:PRO79 4.0 0.9 1.0 CG H:HIS78 4.0 0.2 1.0 C H:HIS78 4.2 0.1 1.0 CA H:HIS78 4.3 0.2 1.0 CA H:SER80 4.4 0.9 1.0 CG H:PRO79 4.6 0.4 1.0 CA H:PRO79 4.6 0.3 1.0 CB H:PRO79 4.7 0.3 1.0 C H:PRO79 4.7 0.4 1.0 O H:HIS78 5.0 0.4 1.0 CB H:VAL116 5.0 93.8 1.0

Chlorine binding site 9 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl202 b:80.2 occ:1.00 OG I:SER80 3.1 98.1 1.0 CD I:PRO79 3.6 0.2 1.0 CB I:HIS78 3.8 89.2 1.0 N I:SER80 3.8 93.7 1.0 N I:PRO79 3.9 95.9 1.0 CB I:SER80 4.0 93.3 1.0 CG1 I:VAL116 4.0 75.3 1.0 CG I:PRO79 4.4 0.8 1.0 C I:HIS78 4.4 93.5 1.0 CB I:PRO79 4.4 0.0 1.0 CA I:HIS78 4.5 89.0 1.0 CA I:SER80 4.6 91.2 1.0 CA I:PRO79 4.6 97.1 1.0 CG I:HIS78 4.6 94.1 1.0 CD2 I:HIS78 4.7 98.9 1.0 C I:PRO79 4.7 99.1 1.0

Chlorine binding site 10 out of 12 in the Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Computationally Designed Self-Assembling Octahedral Cage Protein, O333, Crystallized in Space Group P4 within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl202 b:48.9 occ:1.00 OG J:SER80 2.9 67.3 1.0 CL B:CL203 3.7 35.9 1.0 CB J:SER80 3.7 52.8 1.0 N J:SER80 3.8 47.6 1.0 CD J:PRO79 3.9 50.8 1.0 CG1 J:VAL116 3.9 52.0 1.0 CB J:HIS78 4.0 51.4 1.0 N J:PRO79 4.1 46.9 1.0 CA J:SER80 4.4 45.5 1.0 CB J:PRO79 4.4 50.8 1.0 C J:HIS78 4.4 48.6 1.0 CB B:SER80 4.5 30.7 1.0 CG J:PRO79 4.6 56.6 1.0 CA J:PRO79 4.6 46.4 1.0 CA J:HIS78 4.7 48.9 1.0 C J:PRO79 4.7 49.8 1.0 OG B:SER80 4.7 38.8 1.0 CG J:HIS78 4.8 58.3 1.0 CD2 J:HIS78 5.0 64.4 1.0

N.P.King, W.Sheffler, M.R.Sawaya, B.S.Vollmar, J.P.Sumida, I.Andre, T.Gonen, T.O.Yeates, D.Baker. Computational Design of Self-Assembling Protein Nanomaterials with Atomic Level Accuracy. Science V. 336 1171 2012.
ISSN: ISSN 0036-8075
PubMed: 22654060
DOI: 10.1126/SCIENCE.1219364