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Chlorine in PDB 4eib: Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.

Protein crystallography data

The structure of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding., PDB code: 4eib was solved by P.Stephen, K.C.Cheng, P.C.Lyu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.82 / 1.86
Space group P 4
Cell size a, b, c (Å), α, β, γ (°) 66.945, 66.945, 44.356, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 23.6

Other elements in 4eib:

The structure of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. also contains other interesting chemical elements:

Sodium (Na) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. (pdb code 4eib). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding., PDB code: 4eib:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4eib

Go back to Chlorine Binding Sites List in 4eib
Chlorine binding site 1 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:34.5
occ:1.00
 OD1 A:ASP7 2.5 13.5 1.0
OH A:TYR14 3.3 12.4 1.0
CG A:ASP7 3.4 11.8 1.0
OD2 A:ASP7 3.6 11.4 1.0
CA A:ASN9 3.6 12.5 1.0
N A:ASN9 3.8 11.2 1.0
O A:HOH310 4.1 23.0 1.0
N A:ASN10 4.2 12.2 1.0
C A:ASN9 4.3 11.6 1.0
CZ A:TYR14 4.4 11.3 1.0
OD1 A:ASN9 4.5 10.0 1.0
CB A:ASP7 4.6 11.3 1.0
CB A:ASN9 4.7 10.8 1.0
NA A:NA207 4.8 32.1 1.0
CE2 A:TYR14 4.9 12.7 1.0

Chlorine binding site 2 out of 10 in 4eib

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Chlorine binding site 2 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl212

b:37.2
occ:1.00
 OG A:SER33 3.1 18.9 1.0
CA A:TYR34 3.6 14.7 1.0
N A:TYR34 3.7 16.4 1.0
C A:SER33 3.7 15.8 1.0
O A:SER33 3.7 12.9 1.0
C A:TYR34 3.8 14.5 1.0
CB A:SER33 3.8 19.9 1.0
CA A:GLY43 3.8 12.6 1.0
N A:ASN35 4.1 17.0 1.0
O A:TYR34 4.2 16.4 1.0
O A:SER42 4.3 15.5 1.0
C A:GLY43 4.4 11.7 1.0
CA A:SER33 4.4 18.2 1.0
N A:LYS44 4.5 11.6 1.0
N A:GLY43 4.6 14.4 1.0
CB A:ASN35 4.6 23.5 1.0
C A:SER42 4.7 14.6 1.0
CA A:ASN35 5.0 19.7 1.0
OG A:SER42 5.0 15.8 1.0

Chlorine binding site 3 out of 10 in 4eib

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Chlorine binding site 3 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl213

b:36.0
occ:1.00
 OG A:SER93 2.7 14.9 1.0
O A:HOH344 2.8 38.5 1.0
OG B:SER77 2.8 16.0 0.7
C A:SER93 3.5 15.4 1.0
N A:ALA94 3.5 14.7 1.0
O A:SER93 3.5 13.0 1.0
CB B:SER77 3.6 19.9 1.0
CA A:ALA94 3.7 15.6 1.0
CB A:SER93 3.7 14.4 1.0
OG B:SER77 3.8 22.5 0.3
CG2 A:THR40 3.9 21.4 1.0
C A:ALA94 3.9 17.6 1.0
N A:SER95 4.2 19.1 1.0
CA A:SER93 4.2 13.8 1.0
O A:ALA94 4.5 15.5 1.0
O A:HOH351 4.6 27.6 1.0
OG1 A:THR40 4.7 24.4 1.0
CB A:THR40 5.0 20.5 1.0
OG A:SER95 5.0 18.6 1.0

Chlorine binding site 4 out of 10 in 4eib

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Chlorine binding site 4 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl214

b:48.9
occ:1.00
 OD1 A:ASN49 2.9 16.9 1.0
C A:ALA51 3.3 23.2 1.0
N A:ALA51 3.4 20.3 1.0
CA A:ALA51 3.5 21.2 1.0
O A:ALA51 3.5 21.0 1.0
CG A:ASN49 3.6 18.6 1.0
O A:ASN49 3.6 16.9 1.0
N A:TYR52 3.7 20.1 1.0
ND2 A:ASN49 3.9 17.5 1.0
C A:ASN49 4.1 16.8 1.0
C A:ILE50 4.1 19.1 1.0
CA A:TYR52 4.2 28.0 1.0
N A:ILE50 4.6 17.8 1.0
CB A:ASN49 4.6 17.2 1.0
CA A:ILE50 4.7 17.0 1.0
CA A:ASN49 4.8 14.8 1.0
O A:ILE50 4.8 22.7 1.0
CB A:TYR52 4.9 33.1 1.0
NZ A:LYS54 4.9 17.3 1.0
CB A:ALA51 5.0 26.8 1.0

Chlorine binding site 5 out of 10 in 4eib

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Chlorine binding site 5 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl211

b:31.3
occ:1.00
 ND2 B:ASN13 2.7 8.5 1.0
N B:NH4204 2.8 9.7 1.0
CB B:ASN8 3.3 11.5 1.0
CG B:ASN13 3.6 11.8 1.0
OD1 B:ASN13 3.7 15.2 1.0
ND2 B:ASN8 3.8 14.7 1.0
CG B:ASN8 3.9 13.3 1.0
CA B:ASN8 4.6 11.1 1.0
O B:SER11 4.8 14.7 1.0
O B:ASN8 4.8 12.8 1.0
OD1 B:ASN8 4.9 10.6 1.0
CB B:ASN13 5.0 9.7 1.0
O B:HOH308 5.0 26.4 1.0

Chlorine binding site 6 out of 10 in 4eib

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Chlorine binding site 6 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


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 Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl212

b:34.2
occ:1.00
 N B:GLY63 3.2 19.6 1.0
CD B:LYS97 3.5 37.3 1.0
CA B:GLY63 3.5 16.7 1.0
N B:GLY98 3.7 20.1 1.0
O B:HOH341 3.7 29.1 1.0
CA B:GLY98 3.8 18.3 1.0
CG B:LYS97 3.9 31.9 1.0
CB B:ASP62 4.0 16.7 1.0
CE B:LYS97 4.1 42.2 1.0
CB B:LYS97 4.2 21.7 1.0
C B:LYS97 4.2 23.4 1.0
O B:GLY98 4.2 16.1 1.0
C B:ASP62 4.3 17.6 1.0
C B:GLY98 4.3 16.2 1.0
CG B:ASP62 4.3 18.9 1.0
C B:GLY63 4.5 21.4 1.0
OD2 B:ASP62 4.6 22.2 1.0
O B:LYS97 4.6 24.9 1.0
N B:SER64 4.7 20.8 1.0
CA B:ASP62 4.7 13.2 1.0
CA B:LYS97 4.8 23.5 1.0
OD1 B:ASP62 4.8 20.0 1.0

Chlorine binding site 7 out of 10 in 4eib

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Chlorine binding site 7 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl213

b:37.9
occ:1.00
 OG B:SER33 3.2 18.2 1.0
CA B:TYR34 3.5 17.2 1.0
N B:TYR34 3.6 17.3 1.0
C B:TYR34 3.6 16.4 1.0
C B:SER33 3.7 16.0 1.0
CB B:SER33 3.7 20.1 1.0
O B:SER33 3.8 13.2 1.0
CA B:GLY43 3.8 13.0 1.0
N B:ASN35 3.9 16.9 1.0
O B:TYR34 4.0 17.2 1.0
O B:SER42 4.3 16.2 1.0
CA B:SER33 4.4 17.1 1.0
CB B:ASN35 4.4 20.5 1.0
C B:GLY43 4.6 11.9 1.0
N B:GLY43 4.6 13.8 1.0
N B:LYS44 4.7 11.5 1.0
C B:SER42 4.7 15.5 1.0
CA B:ASN35 4.8 18.3 1.0
CB B:TYR34 4.9 15.9 1.0

Chlorine binding site 8 out of 10 in 4eib

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Chlorine binding site 8 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl214

b:40.5
occ:1.00
 CB B:ALA12 3.5 13.3 1.0
CA B:ALA12 3.8 13.7 1.0
N B:ALA12 4.4 13.7 1.0
C B:SER11 4.9 13.7 1.0
O B:SER11 4.9 14.7 1.0
O B:ASN10 5.0 15.2 1.0

Chlorine binding site 9 out of 10 in 4eib

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Chlorine binding site 9 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl215

b:64.9
occ:1.00
 ND2 B:ASN49 3.3 19.5 1.0
CB B:ASN49 3.8 16.3 1.0
CA B:ASN86 3.8 12.3 1.0
O B:SER85 3.9 13.2 1.0
CG B:ASN49 4.0 18.1 1.0
C B:ASN86 4.3 14.7 1.0
CB B:ASN86 4.4 13.5 1.0
O B:ASN86 4.4 18.0 1.0
C B:SER85 4.7 11.8 1.0
N B:ASN86 4.7 12.3 1.0

Chlorine binding site 10 out of 10 in 4eib

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Chlorine binding site 10 out of 10 in the Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight Into the Altered Selectivity on Carbohydrate Binding. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl216

b:44.1
occ:1.00
 OE2 B:GLU101 2.8 16.7 1.0
NE1 B:TRP67 3.0 12.6 1.0
OD2 B:ASP65 3.4 27.7 1.0
NA B:NA210 3.5 28.0 1.0
CD B:GLU101 3.8 18.0 1.0
CD1 B:TRP67 3.9 13.0 1.0
OD1 B:ASP65 4.0 17.6 1.0
CG B:ASP65 4.1 24.0 1.0
CE2 B:TRP67 4.1 12.4 1.0
OE1 B:GLU101 4.1 16.0 1.0
CZ2 B:TRP67 4.4 14.4 1.0
O B:ASP65 4.8 21.3 1.0

Reference:

P.Stephen, K.C.Cheng, P.C.Lyu. Crystal Structure of Circular Permuted ROCBM21 (CP90): Dimerisation and Proximity of Binding Sites Plos One V. 7 50488 2012.
ISSN: ESSN 1932-6203
PubMed: 23226294
DOI: 10.1371/JOURNAL.PONE.0050488
Page generated: Sun Jul 21 12:56:29 2024

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