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Bromine in PDB 4b4p: Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.

Protein crystallography data

The structure of Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf., PDB code: 4b4p was solved by K.Moonens, J.Bouckaert, A.Coddens, T.Tran, S.Panjikar, M.De Kerpel, E.Cox, H.Remaut, H.De Greve, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.81 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.181, 74.382, 98.857, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.1

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf. (pdb code 4b4p). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 13 binding sites of Bromine where determined in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf., PDB code: 4b4p:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 13 in 4b4p

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Bromine binding site 1 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1148

b:24.2
occ:0.80
N B:THR95 3.5 18.4 1.0
N B:ALA96 3.5 19.6 1.0
N A:ALA96 3.5 19.8 1.0
N A:THR95 3.5 19.7 1.0
O B:HOH2060 3.7 39.3 1.0
CA B:GLY94 3.8 16.9 1.0
CA A:GLY94 3.8 19.7 1.0
CB B:ALA96 4.0 19.7 1.0
CB A:ALA96 4.0 20.3 1.0
OG1 A:THR95 4.1 21.6 1.0
C B:GLY94 4.1 17.2 1.0
C A:GLY94 4.1 19.6 1.0
OG1 B:THR95 4.1 22.8 1.0
O A:ALA96 4.2 18.6 1.0
CA A:ALA96 4.2 19.0 1.0
CA B:ALA96 4.3 19.1 1.0
O B:ALA96 4.3 20.3 1.0
C B:THR95 4.4 19.8 1.0
CA B:THR95 4.4 19.3 1.0
C A:THR95 4.5 19.8 1.0
CA A:THR95 4.5 19.4 1.0
O A:HOH2074 4.6 25.0 1.0
C A:ALA96 4.7 19.2 1.0
C B:ALA96 4.8 20.1 1.0
CB A:THR95 4.9 20.2 1.0
CB B:THR95 4.9 18.7 1.0
N B:GLY94 5.0 16.7 1.0
O A:HOH2078 5.0 30.7 1.0

Bromine binding site 2 out of 13 in 4b4p

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Bromine binding site 2 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1149

b:25.3
occ:0.50
OG A:SER110 3.0 17.8 1.0
OG A:SER72 3.4 30.3 1.0
NE2 A:GLN31 3.5 30.8 1.0
O A:ARG70 3.6 13.8 1.0
O A:GLU108 3.6 14.2 1.0
CB A:GLU108 3.7 18.5 1.0
C A:GLU108 3.8 16.2 1.0
C A:ARG70 3.8 13.8 1.0
C A:VAL71 3.8 13.3 1.0
CA A:VAL71 3.9 13.1 1.0
N A:SER72 3.9 15.2 1.0
NE A:ARG70 3.9 32.2 1.0
N A:VAL71 4.0 12.9 1.0
CB A:SER110 4.0 15.1 1.0
CG A:ARG70 4.1 20.9 1.0
CB A:ARG70 4.1 15.9 1.0
N A:ILE109 4.1 14.8 1.0
N A:SER110 4.2 15.0 1.0
CB A:SER72 4.3 16.8 1.0
C A:ILE109 4.3 14.3 1.0
CA A:ILE109 4.4 14.6 1.0
O A:VAL71 4.4 12.0 1.0
CA A:GLU108 4.4 16.9 1.0
CD A:ARG70 4.5 18.7 1.0
BR A:BR1150 4.6 28.9 0.2
CD A:GLN31 4.6 26.2 1.0
CA A:ARG70 4.7 14.8 1.0
CA A:SER72 4.7 16.1 1.0
OE1 A:GLU108 4.7 30.4 1.0
CA A:SER110 4.7 13.8 1.0
OE2 A:GLU82 4.7 34.2 1.0
CG A:GLN31 4.8 20.3 1.0
CZ A:ARG70 4.8 36.4 1.0
NH2 A:ARG70 4.9 37.9 1.0

Bromine binding site 3 out of 13 in 4b4p

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Bromine binding site 3 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1150

b:28.9
occ:0.22
NH2 A:ARG70 2.7 37.9 1.0
OG A:SER110 3.1 17.8 1.0
O A:HOH2052 3.1 31.7 1.0
NE2 A:GLN31 3.3 30.8 1.0
CD A:GLN31 3.5 26.2 1.0
CZ2 A:TRP85 3.7 17.6 1.0
CZ A:ARG70 3.7 36.4 1.0
CB A:SER110 3.7 15.1 1.0
OE1 A:GLN31 3.9 30.7 1.0
CH2 A:TRP85 3.9 16.0 1.0
CG A:PRO25 3.9 26.2 1.0
NE A:ARG70 3.9 32.2 1.0
CB A:GLN31 4.0 21.0 1.0
CG A:GLN31 4.0 20.3 1.0
CG2 A:THR29 4.0 17.3 1.0
BR A:BR1149 4.6 25.3 0.5
CE2 A:TRP85 4.8 17.5 1.0
CB A:PRO25 4.9 24.5 1.0
NH1 A:ARG70 4.9 32.4 1.0
CD A:PRO25 5.0 24.4 1.0

Bromine binding site 4 out of 13 in 4b4p

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Bromine binding site 4 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1151

b:27.6
occ:0.21
OG1 A:THR48 3.0 20.9 1.0
CA A:CYS49 3.6 15.9 1.0
O A:THR48 3.6 16.1 1.0
C A:CYS49 3.7 16.3 1.0
N A:CYS49 3.7 14.7 1.0
C A:THR48 3.7 16.2 1.0
N A:GLN50 3.7 17.4 1.0
OG A:SER132 3.7 23.0 0.5
O A:SER130 3.9 17.2 1.0
CB A:SER132 4.0 18.3 0.5
CB A:THR48 4.0 18.3 1.0
CB A:SER132 4.1 19.2 0.5
N A:SER132 4.1 17.1 1.0
CA A:PHE131 4.3 17.4 1.0
CB A:GLN50 4.3 19.9 1.0
C A:SER130 4.3 18.8 1.0
C A:PHE131 4.3 17.3 1.0
O A:CYS49 4.3 15.4 1.0
OG A:SER130 4.4 28.3 1.0
N A:PHE131 4.4 17.6 1.0
O A:HOH2035 4.5 33.5 1.0
CA A:THR48 4.5 16.3 1.0
O A:HOH2036 4.6 31.4 1.0
CA A:GLN50 4.6 17.5 1.0
CA A:SER132 4.8 17.5 0.5
CA A:SER132 4.8 18.6 0.5
CB A:CYS49 5.0 16.7 1.0

Bromine binding site 5 out of 13 in 4b4p

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Bromine binding site 5 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1152

b:29.1
occ:0.19
N A:ALA7 3.6 34.6 1.0
CD1 A:TRP30 3.7 23.7 1.0
O A:HOH2001 3.7 50.5 1.0
CG2 A:THR22 4.0 24.4 1.0
CG A:MET24 4.1 27.2 1.0
CB A:ALA7 4.2 31.7 1.0
CA A:SER6 4.2 38.5 1.0
NE1 A:TRP30 4.2 24.1 1.0
OG A:SER6 4.4 45.2 1.0
C A:SER6 4.4 36.7 1.0
CA A:ALA7 4.4 31.4 1.0
SD A:MET24 4.7 29.3 1.0
CB A:THR22 4.7 22.7 1.0
O A:THR22 4.8 22.8 1.0
C A:THR22 4.9 23.9 1.0
CB A:SER6 4.9 38.7 1.0
C A:GLN23 4.9 24.4 1.0
CG A:TRP30 4.9 21.7 1.0
O A:ALA7 4.9 31.0 1.0
O A:HOH2020 4.9 35.8 1.0
O A:GLN23 5.0 23.0 1.0
N A:GLN23 5.0 23.7 1.0

Bromine binding site 6 out of 13 in 4b4p

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Bromine binding site 6 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1153

b:27.0
occ:0.15
N A:LYS101 3.2 21.4 1.0
CA A:LYS100 3.6 24.7 1.0
CB A:LYS100 3.7 26.1 1.0
CG A:LYS101 3.7 22.8 1.0
C A:LYS100 3.9 23.0 1.0
CB A:LYS101 4.0 21.7 1.0
CA A:LYS101 4.2 20.8 1.0
NZ A:LYS101 4.3 41.1 1.0
CD A:LYS101 4.3 28.5 1.0
O A:LYS101 4.8 20.0 1.0
CE A:LYS101 4.9 34.5 1.0
O A:ASN99 4.9 27.9 1.0
N A:LYS100 5.0 26.1 1.0

Bromine binding site 7 out of 13 in 4b4p

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Bromine binding site 7 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1155

b:27.4
occ:0.34
N A:GLY60 3.4 39.4 1.0
O A:HOH2044 3.4 38.5 1.0
CB A:TRP57 4.1 26.0 1.0
N A:ASN59 4.1 36.5 1.0
CA A:GLY60 4.2 39.3 1.0
O A:TRP57 4.3 24.5 1.0
CA A:ASN59 4.3 39.3 1.0
C A:ASN59 4.3 39.5 1.0
C A:TRP57 4.5 25.6 1.0
CG A:PRO121 4.6 23.5 1.0
C A:LYS58 4.6 33.8 1.0
N A:LYS58 4.8 27.8 1.0
CD A:PRO121 4.9 21.2 1.0
CA A:TRP57 5.0 25.2 1.0
CA A:LYS58 5.0 31.7 1.0

Bromine binding site 8 out of 13 in 4b4p

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Bromine binding site 8 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1148

b:29.7
occ:0.50
OG B:SER110 3.1 18.7 1.0
O B:GLU108 3.5 17.3 1.0
O B:ARG70 3.5 14.7 1.0
CB B:GLU108 3.7 19.4 1.0
C B:GLU108 3.7 17.2 1.0
C B:ARG70 3.8 15.5 1.0
CA B:VAL71 3.8 13.5 1.0
NE B:ARG70 3.8 29.3 1.0
CB B:SER110 3.8 16.3 1.0
C B:VAL71 3.8 14.1 1.0
N B:VAL71 3.9 13.6 1.0
N B:SER72 3.9 13.9 1.0
CG B:ARG70 3.9 24.5 1.0
NE2 B:GLN31 4.1 41.5 1.0
N B:ILE109 4.1 16.8 1.0
N B:SER110 4.1 15.8 1.0
CB B:SER72 4.2 15.9 1.0
C B:ILE109 4.3 15.8 1.0
CA B:ILE109 4.3 16.0 1.0
CB B:ARG70 4.3 18.5 1.0
O B:VAL71 4.3 14.7 1.0
CA B:GLU108 4.4 17.7 1.0
CD B:ARG70 4.4 20.8 1.0
BR B:BR1151 4.5 22.4 0.2
CA B:SER110 4.7 16.3 1.0
CA B:ARG70 4.7 16.2 1.0
CA B:SER72 4.7 16.1 1.0
CZ B:ARG70 4.7 35.4 1.0
NH2 B:ARG70 4.8 41.4 1.0
O B:ILE109 4.9 15.9 1.0
CD B:GLU108 4.9 31.2 1.0
OE1 B:GLU108 4.9 31.1 1.0
CG B:GLU108 4.9 22.9 1.0
OE2 B:GLU82 4.9 32.6 1.0

Bromine binding site 9 out of 13 in 4b4p

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Bromine binding site 9 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1149

b:33.2
occ:0.31
N B:SER6 3.5 37.2 1.0
N B:ALA7 3.6 32.6 1.0
CG2 B:THR22 3.6 24.6 1.0
CD1 B:TRP30 4.0 27.1 1.0
CG B:MET24 4.0 30.1 1.0
CB B:SER6 4.0 38.1 1.0
CA B:SER6 4.1 37.5 1.0
C B:SER6 4.3 36.0 1.0
O B:THR22 4.4 25.2 1.0
CB B:ALA7 4.4 29.4 1.0
C B:GLN23 4.5 27.2 1.0
SD B:MET24 4.5 38.6 1.0
CA B:GLN23 4.5 27.2 1.0
CB B:THR22 4.6 24.4 1.0
C B:THR22 4.6 25.2 1.0
CA B:ALA7 4.6 29.7 1.0
O B:GLN23 4.6 25.1 1.0
N B:GLN23 4.6 25.7 1.0
NE1 B:TRP30 4.7 26.4 1.0
O B:ALA7 4.8 27.1 1.0
N B:MET24 4.8 27.3 1.0
OG B:SER6 4.9 41.4 1.0
CB B:MET24 5.0 29.0 1.0

Bromine binding site 10 out of 13 in 4b4p

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Bromine binding site 10 out of 13 in the Crystal Structure of the Lectin Domain of F18 Fimbrial Adhesin Fedf.


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 the Lectin Domain of F18 Fimbrial Adhesin Fedf. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1150

b:27.4
occ:0.28
OG1 B:THR48 3.4 24.6 1.0
CG B:GLN50 3.7 28.2 1.0
O B:SER130 3.7 16.6 1.0
CB B:SER132 3.7 19.9 1.0
O B:THR48 3.8 17.7 1.0
CA B:CYS49 3.8 17.2 1.0
N B:SER132 3.9 16.8 1.0
C B:THR48 3.9 16.7 1.0
N B:GLN50 4.0 19.5 1.0
C B:SER130 4.0 16.9 1.0
C B:PHE131 4.0 17.8 1.0
C B:CYS49 4.0 17.9 1.0
N B:CYS49 4.1 16.5 1.0
CA B:PHE131 4.1 16.6 1.0
N B:PHE131 4.1 16.4 1.0
CD B:GLN50 4.3 30.1 1.0
CB B:THR48 4.4 18.4 1.0
CA B:SER132 4.5 18.7 1.0
CB B:GLN50 4.5 22.3 1.0
CB B:SER130 4.5 18.2 1.0
OE1 B:GLN50 4.6 47.5 1.0
O B:PHE131 4.7 17.3 1.0
OG B:SER132 4.7 29.2 1.0
CA B:THR48 4.8 16.5 1.0
O B:CYS49 4.8 18.6 1.0
CA B:GLN50 4.9 21.8 1.0
CA B:SER130 5.0 17.6 1.0

Reference:

K.Moonens, J.Bouckaert, A.Coddens, T.Tran, S.Panjikar, M.De Kerpel, E.Cox, H.Remaut, H.De Greve. Structural Insight in Histo-Blood Group Binding By the F18 Fimbrial Adhesin Fedf. Mol.Microbiol. V. 86 82 2012.
ISSN: ISSN 0950-382X
PubMed: 22812428
DOI: 10.1111/J.1365-2958.2012.08174.X
Page generated: Sat Dec 12 02:18:16 2020

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