Chlorine in PDB 7big: Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein

Protein crystallography data

The structure of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein, PDB code: 7big was solved by X.Y.Lee, B.Mylemans, I.Laier, A.R.D.Voet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.52 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.933, 81.484, 87.424, 90, 90, 90
R / Rfree (%) 19.5 / 24.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein (pdb code 7big). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein, PDB code: 7big:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7big

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Chlorine binding site 1 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:28.8
occ:1.00
 O A:HOH478 2.7 32.5 1.0
O B:HOH413 3.2 32.2 1.0
N A:SER12 3.5 20.1 1.0
N B:SER53 3.5 26.8 1.0
OG A:SER12 3.7 26.2 1.0
CA B:SER52 3.7 18.7 1.0
CB B:SER52 3.7 18.8 1.0
CA A:SER11 3.7 22.3 1.0
OG B:SER53 3.8 38.6 1.0
CB A:SER11 3.8 19.1 1.0
C A:SER11 4.0 24.4 1.0
C B:SER52 4.1 28.9 1.0
CE B:LYS32 4.2 24.4 1.0
OG A:SER11 4.2 20.6 1.0
CE A:LYS278 4.2 19.7 1.0
OG B:SER52 4.2 29.3 1.0
CB A:SER12 4.5 23.8 1.0
CA A:SER12 4.5 22.8 1.0
CA B:SER53 4.5 21.2 1.0
CB B:SER53 4.6 22.5 1.0
NZ B:LYS32 4.7 25.1 1.0
O B:SER51 4.8 24.8 1.0
NZ A:LYS278 4.9 22.6 1.0
O A:SER10 4.9 23.7 1.0
N B:SER52 5.0 23.5 1.0
N A:SER11 5.0 19.1 1.0

Chlorine binding site 2 out of 6 in 7big

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Chlorine binding site 2 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:25.6
occ:1.00
 O A:HOH591 3.0 41.8 1.0
OD1 A:ASP103 3.2 27.6 1.0
CG A:ASP103 3.2 29.6 1.0
NH1 A:ARG162 3.3 30.3 1.0
N A:ASP103 3.4 23.5 1.0
CD A:PRO102 3.5 25.7 1.0
CB A:ASP103 3.6 27.7 1.0
OD2 A:ASP103 3.7 33.4 1.0
CB A:SER101 3.7 22.9 1.0
N A:PRO102 3.8 27.2 1.0
OG A:SER101 3.8 21.9 1.0
O A:HOH438 4.0 25.6 1.0
CA A:GLY145 4.1 28.4 1.0
NH2 A:ARG162 4.1 36.1 1.0
CA A:ASP103 4.1 28.8 1.0
CZ A:ARG162 4.2 38.2 1.0
CB A:PRO102 4.2 29.5 1.0
CG A:PRO102 4.3 27.1 1.0
C A:PRO102 4.3 27.6 1.0
C A:SER101 4.3 24.7 1.0
CA A:PRO102 4.4 27.3 1.0
O A:HOH558 4.5 49.8 1.0
CA A:SER101 4.6 24.4 1.0
O A:GLY145 4.7 34.8 1.0
C A:GLY145 4.8 42.3 1.0
N A:GLY145 4.9 38.2 1.0

Chlorine binding site 3 out of 6 in 7big

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Chlorine binding site 3 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:33.5
occ:1.00
 O B:HOH420 3.2 31.2 1.0
O A:HOH413 3.2 36.1 1.0
O A:HOH434 3.4 31.9 1.0
N B:SER217 3.6 22.3 1.0
N A:SER135 3.7 17.6 1.0
CA B:SER216 3.7 19.9 1.0
CA A:SER134 3.8 18.1 1.0
CB B:SER216 3.8 22.3 1.0
OG A:SER135 3.8 31.5 1.0
OG B:SER217 3.9 31.3 1.0
CB A:SER134 3.9 22.3 1.0
OG B:SER216 4.0 25.9 1.0
CE A:LYS114 4.1 19.7 1.0
CE B:LYS196 4.1 24.0 1.0
C B:SER216 4.1 17.2 1.0
C A:SER134 4.2 17.4 1.0
OG A:SER134 4.3 28.1 1.0
NZ A:LYS114 4.4 21.2 1.0
NZ B:LYS196 4.6 24.5 1.0
CA B:SER217 4.6 18.2 1.0
CB B:SER217 4.6 20.7 1.0
CA A:SER135 4.7 20.3 1.0
CB A:SER135 4.7 24.3 1.0
O B:SER215 4.8 21.7 1.0
O A:SER133 4.8 21.9 1.0
CG A:LYS114 4.9 14.0 1.0
O A:ASP112 4.9 20.1 1.0
N B:SER216 5.0 18.4 1.0

Chlorine binding site 4 out of 6 in 7big

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Chlorine binding site 4 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:42.9
occ:1.00
 O A:HOH589 2.9 49.5 1.0
OD1 A:ASP226 3.2 43.5 1.0
CD A:PRO225 3.4 40.0 1.0
N A:ASP226 3.4 34.1 1.0
CG A:ASP226 3.4 40.5 1.0
NH2 A:ARG285 3.6 41.9 1.0
N A:PRO225 3.7 35.1 1.0
CB A:SER224 3.7 33.7 1.0
CB A:ASP226 3.7 38.0 1.0
CA A:GLY268 3.9 33.0 1.0
O A:HOH449 4.0 37.1 1.0
OG A:SER224 4.0 33.4 1.0
OD2 A:ASP226 4.1 41.9 1.0
CB A:PRO225 4.1 40.5 1.0
CG A:PRO225 4.1 31.7 1.0
CA A:ASP226 4.2 42.7 1.0
C A:SER224 4.2 34.3 1.0
CA A:PRO225 4.2 41.0 1.0
C A:PRO225 4.3 40.4 1.0
CA A:SER224 4.5 32.1 1.0
O A:GLY268 4.5 35.4 1.0
C A:GLY268 4.7 33.1 1.0
CZ A:ARG285 4.7 37.3 1.0
N A:GLY268 4.8 32.8 1.0
NH1 A:ARG285 5.0 44.4 1.0
O A:ASP267 5.0 35.7 1.0

Chlorine binding site 5 out of 6 in 7big

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Chlorine binding site 5 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:32.5
occ:1.00
 O B:HOH404 3.0 31.7 0.7
O B:HOH461 3.2 27.5 1.0
O A:HOH453 3.2 31.9 1.0
N B:SER12 3.4 19.9 1.0
N A:SER53 3.6 23.9 1.0
O A:HOH476 3.6 39.0 1.0
CA B:SER11 3.7 24.9 1.0
CA A:SER52 3.7 22.1 1.0
CB A:SER52 3.8 26.3 1.0
CB B:SER11 3.8 20.7 1.0
OG B:SER12 3.8 34.1 1.0
OG A:SER53 4.0 38.2 1.0
C B:SER11 4.0 26.7 1.0
C A:SER52 4.1 22.0 1.0
OG B:SER11 4.2 21.0 1.0
CE B:LYS278 4.2 22.3 1.0
OG A:SER52 4.3 31.3 1.0
CE A:LYS32 4.3 24.6 1.0
CB B:SER12 4.4 28.6 1.0
CA B:SER12 4.4 24.0 1.0
CB A:SER53 4.6 28.8 1.0
CA A:SER53 4.6 25.2 1.0
NZ B:LYS278 4.6 23.8 1.0
NZ A:LYS32 4.7 26.3 1.0
O A:SER51 4.8 25.4 1.0
O B:SER10 4.9 24.1 1.0

Chlorine binding site 6 out of 6 in 7big

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Chlorine binding site 6 out of 6 in the Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of V13WRAP-T, A 7-Bladed Designer Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:32.0
occ:1.00
 OD1 B:ASP21 3.1 37.1 1.0
CG B:ASP21 3.2 35.5 1.0
NH2 B:ARG80 3.3 30.6 1.0
N B:ASP21 3.3 32.8 1.0
CB B:ASP21 3.5 26.9 1.0
CG B:PRO20 3.6 35.9 1.0
CD B:PRO20 3.7 35.3 1.0
CB B:SER19 3.7 27.0 1.0
N B:PRO20 3.9 27.2 1.0
OD2 B:ASP21 3.9 35.9 1.0
NH1 B:ARG80 3.9 33.6 1.0
OG B:SER19 4.0 33.7 1.0
O B:HOH415 4.0 36.5 1.0
CA B:ASP21 4.0 31.5 1.0
CZ B:ARG80 4.1 40.0 1.0
CA B:GLY63 4.3 38.4 1.0
C B:PRO20 4.3 36.9 1.0
CB B:PRO20 4.3 33.5 1.0
C B:SER19 4.4 34.9 1.0
CA B:PRO20 4.4 32.2 1.0
CA B:SER19 4.6 28.9 1.0
O B:GLY63 4.9 35.3 1.0
C B:ASP21 5.0 38.0 1.0

Reference:

B.Mylemans, X.Y.Lee, I.Laier, A.R.D.Voet. Structure and Stability of the Designer Protein Wrap-T and Its Permutants Sci Rep 2021.
ISSN: ESSN 2045-2322
DOI: 10.1038/S41598-021-98391-0
Page generated: Fri Sep 24 12:50:43 2021

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