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Chlorine in PDB 3u7i: The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor

Protein crystallography data

The structure of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor, PDB code: 3u7i was solved by R.Zhang, M.Gu, K.Tan, K.Kwon, W.F.Anderson, A.Joachimiak, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.92 / 1.75
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 102.802, 113.470, 91.115, 90.00, 90.31, 90.00
R / Rfree (%) 15.1 / 17.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor (pdb code 3u7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor, PDB code: 3u7i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 3u7i

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Chlorine binding site 1 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl221

b:21.4
occ:1.00
 OG A:SER20 3.1 19.7 1.0
O2 A:GOL223 3.1 52.3 1.0
NE2 A:HIS10 3.3 17.1 1.0
OG A:SER18 3.3 27.0 1.0
O A:HOH554 3.4 33.2 1.0
N A:SER20 3.4 17.4 1.0
CB A:ALA146 3.4 15.0 1.0
CD2 A:HIS10 3.6 15.5 1.0
CB A:SER20 3.7 17.8 1.0
C2 A:GOL223 3.7 48.9 1.0
N A:VAL19 3.7 19.6 1.0
CB A:PRO100 3.9 18.9 1.0
CB A:SER18 4.0 21.7 1.0
O A:HOH666 4.1 29.2 1.0
CA A:SER20 4.1 15.8 1.0
C A:SER18 4.2 23.5 1.0
CA A:PRO100 4.3 18.7 1.0
CA A:SER18 4.3 24.0 1.0
CA A:VAL19 4.4 15.3 1.0
C A:VAL19 4.4 16.2 1.0
O3 A:GOL223 4.4 45.8 1.0
CB A:VAL19 4.4 16.4 1.0
O A:HOH330 4.5 30.2 1.0
CE1 A:HIS10 4.5 17.7 1.0
C1 A:GOL223 4.7 48.5 1.0
C3 A:GOL223 4.7 46.6 1.0
N A:PRO100 4.8 18.0 1.0
CA A:ALA146 4.8 16.0 1.0
CG A:PRO100 4.8 17.2 1.0
CG A:HIS10 4.9 15.0 1.0
N A:ILE21 5.0 13.5 1.0

Chlorine binding site 2 out of 7 in 3u7i

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Chlorine binding site 2 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl222

b:32.3
occ:1.00
 O A:HOH290 3.1 26.1 1.0
O A:HOH271 3.1 24.9 1.0
O A:HOH432 3.1 39.8 1.0
CE1 A:HIS164 3.7 19.9 1.0
NZ A:LYS168 3.8 33.3 1.0
CD2 A:TYR179 3.9 21.1 1.0
CE2 A:TYR179 3.9 19.9 1.0
CD A:LYS168 4.2 22.8 1.0
CE A:LYS168 4.3 26.8 1.0
NE2 A:HIS164 4.3 21.2 1.0
CG2 A:ILE181 4.4 15.1 1.0
O A:TYR179 4.6 19.4 1.0
ND1 A:HIS164 4.7 21.0 1.0
N A:ILE181 4.9 17.2 1.0

Chlorine binding site 3 out of 7 in 3u7i

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Chlorine binding site 3 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl221

b:22.4
occ:1.00
 OG B:SER20 2.9 20.1 1.0
NE2 B:HIS10 3.1 20.4 1.0
OG B:SER18 3.3 28.2 1.0
N B:SER20 3.3 18.9 1.0
O B:HOH276 3.4 26.7 1.0
C1 B:GOL224 3.5 48.5 1.0
CD2 B:HIS10 3.6 18.3 1.0
N B:VAL19 3.7 21.4 1.0
CB B:ALA146 3.7 18.3 1.0
CB B:SER20 3.7 19.4 1.0
CB B:PRO100 3.9 18.1 1.0
O2 B:GOL224 3.9 51.4 1.0
CB B:SER18 3.9 25.2 1.0
O B:HOH290 4.0 23.5 1.0
CA B:SER20 4.1 19.6 1.0
C B:SER18 4.2 25.8 1.0
CA B:VAL19 4.3 19.1 1.0
C2 B:GOL224 4.3 51.4 1.0
C B:VAL19 4.3 20.4 1.0
CA B:PRO100 4.3 18.6 1.0
CE1 B:HIS10 4.3 18.0 1.0
CB B:VAL19 4.4 20.0 1.0
CA B:SER18 4.4 26.2 1.0
O B:HOH329 4.6 37.8 1.0
O1 B:GOL224 4.7 46.0 1.0
N B:PRO100 4.9 17.9 1.0
CG B:HIS10 4.9 17.8 1.0
N B:ILE21 4.9 18.2 1.0
CG B:PRO100 4.9 18.1 1.0
CA B:ALA146 5.0 17.8 1.0

Chlorine binding site 4 out of 7 in 3u7i

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Chlorine binding site 4 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl222

b:29.6
occ:1.00
 O B:HOH252 3.2 23.6 1.0
NZ B:LYS168 3.3 37.8 1.0
O B:HOH230 3.4 21.6 1.0
CE1 B:HIS164 3.7 18.0 1.0
CD2 B:TYR179 3.7 14.2 1.0
O B:HOH406 3.8 39.7 1.0
CE2 B:TYR179 3.8 15.2 1.0
CE B:LYS168 4.0 28.5 1.0
CD B:LYS168 4.1 20.0 1.0
CG2 B:ILE181 4.2 18.9 1.0
NE2 B:HIS164 4.3 16.8 1.0
O B:TYR179 4.5 16.9 1.0
ND1 B:HIS164 4.8 16.2 1.0
O B:HOH449 4.8 39.1 1.0
N B:ILE181 4.9 15.6 1.0
O B:HOH324 5.0 33.8 1.0
CG B:TYR179 5.0 15.3 1.0

Chlorine binding site 5 out of 7 in 3u7i

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Chlorine binding site 5 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl223

b:22.4
occ:1.00
 O B:HOH688 3.0 27.5 1.0
O B:HOH294 3.2 20.5 1.0
NZ B:LYS3 3.5 18.5 1.0
OE1 B:GLN87 3.5 28.6 1.0
CA B:GLN88 3.7 16.9 1.0
OG B:SER91 4.0 15.6 1.0
N B:GLN88 4.0 16.1 1.0
CB B:GLN88 4.1 16.0 1.0
CG B:GLN87 4.1 21.6 1.0
CD B:GLN87 4.3 26.4 1.0
OE1 B:GLU42 4.3 23.1 1.0
O B:HOH268 4.3 19.5 1.0
C B:GLN87 4.4 16.7 1.0
O B:GLN87 4.4 16.2 1.0
CB B:SER91 4.5 16.0 1.0
CG B:GLN88 4.7 16.1 1.0
C B:GLN88 4.9 15.3 1.0
CB B:GLN87 4.9 18.3 1.0
CE B:LYS3 4.9 16.4 1.0

Chlorine binding site 6 out of 7 in 3u7i

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Chlorine binding site 6 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl221

b:28.0
occ:1.00
 O C:HOH533 3.1 31.4 1.0
OG C:SER20 3.1 23.5 1.0
NE2 C:HIS10 3.2 25.8 1.0
N C:SER20 3.4 24.0 1.0
CB C:ALA146 3.6 21.2 1.0
CD2 C:HIS10 3.7 22.6 1.0
N C:VAL19 3.7 32.2 1.0
CB C:SER20 3.7 22.2 1.0
CB C:PRO100 4.0 23.4 1.0
CB C:SER18 4.0 37.2 1.0
CA C:SER20 4.2 21.5 1.0
C C:SER18 4.2 35.2 1.0
CA C:VAL19 4.3 31.6 1.0
C C:VAL19 4.3 27.8 1.0
CB C:VAL19 4.3 29.2 1.0
CA C:SER18 4.3 39.7 1.0
O C:HOH222 4.4 38.1 1.0
CE1 C:HIS10 4.4 26.0 1.0
CA C:PRO100 4.4 25.2 1.0
O C:HOH594 4.6 40.9 1.0
OG C:SER18 4.7 39.0 1.0
CG C:PRO100 4.8 23.2 1.0
N C:PRO100 4.9 22.8 1.0
CA C:ALA146 4.9 20.7 1.0
CG C:HIS10 5.0 22.2 1.0
N C:ILE21 5.0 25.3 1.0
O C:SER18 5.0 32.7 1.0

Chlorine binding site 7 out of 7 in 3u7i

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Chlorine binding site 7 out of 7 in the The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl221

b:23.4
occ:1.00
 O D:HOH252 3.1 27.7 1.0
OG D:SER20 3.2 20.1 1.0
NE2 D:HIS10 3.2 24.7 1.0
N D:SER20 3.4 22.2 1.0
CB D:ALA146 3.6 18.7 1.0
N D:VAL19 3.7 20.1 1.0
CD2 D:HIS10 3.7 20.4 1.0
CB D:SER20 3.8 21.2 1.0
CB D:PRO100 3.9 15.9 1.0
CB D:SER18 4.0 26.8 1.0
CA D:SER20 4.2 22.4 1.0
C D:SER18 4.2 24.4 1.0
O D:HOH739 4.2 32.8 1.0
O D:HOH320 4.3 35.0 1.0
CA D:VAL19 4.3 22.7 1.0
C D:VAL19 4.3 23.8 1.0
O D:HOH347 4.4 37.1 1.0
CA D:SER18 4.4 26.4 1.0
CA D:PRO100 4.4 15.9 1.0
CB D:VAL19 4.4 19.3 1.0
CE1 D:HIS10 4.4 21.9 1.0
OG D:SER18 4.5 27.7 1.0
N D:PRO100 4.9 16.6 1.0
CA D:ALA146 4.9 16.2 1.0
N D:ILE21 4.9 18.4 1.0
CG D:PRO100 5.0 16.5 1.0

Reference:

R.Zhang, M.Gu, K.Tan, K.Kwon, W.F.Anderson, A.Joachimiak. The Crystal Structure of Fmn-Dependent Nadh-Azoreductase 1 (GBAA0966) From Bacillus Anthracis Str. Ames Ancestor To Be Published.
Page generated: Sun Jul 21 05:52:57 2024

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