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Chlorine in PDB 3fvt: Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II

Enzymatic activity of Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II

All present enzymatic activity of Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II:
3.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II, PDB code: 3fvt was solved by I.Krastanova, A.Cassetta, D.Lamba, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.74 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 144.039, 87.205, 184.825, 90.00, 112.87, 90.00
R / Rfree (%) 21.1 / 26.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II (pdb code 3fvt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II, PDB code: 3fvt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in 3fvt

Go back to Chlorine Binding Sites List in 3fvt
Chlorine binding site 1 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl321

b:34.7
occ:1.00
 O A:HOH2283 3.0 25.0 1.0
N A:HIS298 3.4 13.4 1.0
N A:LYS270 3.6 12.3 1.0
NZ A:LYS270 3.7 34.1 1.0
CB A:HIS298 3.7 14.0 1.0
CE A:LYS270 3.9 31.0 1.0
CA A:ASP269 4.1 11.2 1.0
O A:ILE268 4.1 12.8 1.0
CA A:GLY297 4.1 13.6 1.0
CA A:HIS298 4.1 12.4 1.0
C A:GLY297 4.2 12.8 1.0
C A:ASP269 4.4 12.6 1.0
OD1 A:ASP269 4.4 14.8 1.0
CB A:LYS270 4.4 17.8 1.0
CD1 A:ILE271 4.5 18.3 1.0
CG1 A:ILE271 4.5 15.6 1.0
CA A:LYS270 4.6 10.5 1.0
O A:HIS298 4.6 10.8 1.0
CG A:LYS270 4.6 21.4 1.0
N A:ILE271 4.7 14.7 1.0
C A:HIS298 4.8 12.9 1.0
CG A:ASP269 4.8 12.5 1.0
C A:ILE268 4.9 13.8 1.0
CD A:LYS270 4.9 26.2 1.0
N A:ASP269 4.9 13.6 1.0
CB A:ASP269 5.0 9.9 1.0

Chlorine binding site 2 out of 24 in 3fvt

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Chlorine binding site 2 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl322

b:20.7
occ:1.00
 O A:HOH777 3.0 26.1 1.0
O A:HOH1139 3.1 16.5 1.0
O A:HOH324 3.2 11.2 1.0
O A:HOH342 3.2 11.2 1.0
CA A:GLY141 3.4 13.9 1.0
N A:LEU143 3.4 13.7 1.0
C A:GLY141 3.6 11.5 1.0
N A:ILE142 3.6 13.3 1.0
CB A:LEU143 3.6 13.7 1.0
CG A:LEU143 3.7 17.2 1.0
N A:GLY141 3.9 14.2 1.0
CA A:LEU143 4.1 16.3 1.0
CD1 A:LEU143 4.2 15.7 1.0
CB A:PRO130 4.2 16.9 1.0
O A:GLY141 4.2 15.0 1.0
N A:GLY131 4.3 15.3 1.0
CG A:PRO130 4.3 18.9 1.0
CD A:PRO130 4.4 16.7 1.0
C A:ILE142 4.4 15.6 1.0
O A:HOH1936 4.5 40.6 1.0
CA A:ILE142 4.5 13.3 1.0
CG2 A:ILE142 4.7 11.6 1.0
CA A:GLY131 4.8 14.2 1.0
C A:PRO130 4.9 16.1 1.0
OG1 A:THR147 4.9 14.1 1.0
O A:THR139 4.9 13.7 1.0
O A:GLY132 5.0 17.1 1.0
CA A:PRO130 5.0 14.9 1.0

Chlorine binding site 3 out of 24 in 3fvt

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Chlorine binding site 3 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl321

b:18.1
occ:1.00
 O B:HOH342 3.0 15.2 1.0
O B:HOH819 3.2 15.1 1.0
O B:HOH366 3.2 18.0 1.0
CA B:GLY141 3.4 16.6 1.0
O B:HOH2022 3.5 36.0 1.0
N B:LEU143 3.5 15.7 1.0
C B:GLY141 3.6 16.0 1.0
N B:ILE142 3.7 14.4 1.0
CB B:LEU143 3.7 14.9 1.0
CG B:LEU143 3.8 18.5 1.0
N B:GLY141 3.9 16.0 1.0
CB B:PRO130 4.0 16.7 1.0
O B:GLY141 4.2 14.4 1.0
CA B:LEU143 4.2 17.0 1.0
CD1 B:LEU143 4.2 19.6 1.0
CG B:PRO130 4.3 23.3 1.0
N B:GLY131 4.4 15.8 1.0
CD B:PRO130 4.4 18.9 1.0
C B:ILE142 4.5 15.1 1.0
CA B:ILE142 4.6 10.2 1.0
C B:PRO130 4.9 14.4 1.0
CA B:GLY131 4.9 13.8 1.0
CG2 B:ILE142 4.9 11.3 1.0
O B:HOH1236 4.9 27.0 1.0
O B:GLY132 4.9 19.7 1.0
CA B:PRO130 4.9 17.4 1.0
OG1 B:THR147 5.0 16.4 1.0
OH B:TYR228 5.0 19.1 1.0

Chlorine binding site 4 out of 24 in 3fvt

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Chlorine binding site 4 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl322

b:24.7
occ:1.00
 N B:LYS270 3.3 15.2 1.0
N B:HIS298 3.4 13.3 1.0
CB B:HIS298 3.7 16.1 1.0
OE2 B:GLU219 3.8 34.8 1.0
CA B:ASP269 3.8 13.5 1.0
O B:ILE268 3.9 11.7 1.0
C B:ASP269 4.1 14.6 1.0
CD B:LYS270 4.1 31.0 1.0
CA B:GLY297 4.1 12.6 1.0
CA B:HIS298 4.2 15.2 1.0
OD1 B:ASP269 4.2 14.1 1.0
C B:GLY297 4.2 10.1 1.0
CA B:LYS270 4.3 17.5 1.0
CB B:LYS270 4.4 20.1 1.0
N B:ILE271 4.5 15.8 1.0
CG B:ASP269 4.6 19.2 1.0
N B:ASP269 4.7 16.2 1.0
CG1 B:ILE271 4.7 14.8 1.0
C B:ILE268 4.7 13.8 1.0
CD1 B:ILE271 4.8 14.5 1.0
CB B:ASP269 4.8 13.6 1.0
CD B:GLU219 4.8 31.9 1.0
O B:HIS298 4.8 14.1 1.0
C B:HIS298 4.9 13.2 1.0
CG B:LYS270 4.9 22.5 1.0
C B:LYS270 4.9 17.7 1.0
O B:HOH1021 5.0 35.0 1.0

Chlorine binding site 5 out of 24 in 3fvt

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Chlorine binding site 5 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl321

b:27.2
occ:1.00
 N C:HIS298 3.3 14.1 1.0
N C:LYS270 3.5 16.4 1.0
CB C:HIS298 3.7 11.4 1.0
CA C:ASP269 3.9 14.4 1.0
O C:ILE268 3.9 15.7 1.0
CA C:GLY297 4.0 15.1 1.0
CA C:HIS298 4.1 14.0 1.0
C C:GLY297 4.1 16.0 1.0
C C:ASP269 4.2 16.2 1.0
OD1 C:ASP269 4.2 15.8 1.0
CB C:LYS270 4.4 22.4 1.0
CA C:LYS270 4.5 16.8 1.0
CG C:LYS270 4.5 24.7 1.0
O C:HOH3150 4.6 45.5 1.0
N C:ILE271 4.6 16.4 1.0
CG C:ASP269 4.7 17.2 1.0
C C:ILE268 4.7 13.7 1.0
CG1 C:ILE271 4.7 15.3 1.0
N C:ASP269 4.7 11.7 1.0
O C:HIS298 4.8 11.9 1.0
C C:HIS298 4.8 14.2 1.0
CB C:ASP269 4.9 13.6 1.0

Chlorine binding site 6 out of 24 in 3fvt

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Chlorine binding site 6 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl322

b:18.9
occ:1.00
 O C:HOH346 3.1 16.0 1.0
O C:HOH333 3.2 16.8 1.0
O C:HOH350 3.2 23.7 1.0
O C:HOH2547 3.4 28.3 1.0
CA C:GLY141 3.5 12.9 1.0
N C:LEU143 3.6 16.5 1.0
C C:GLY141 3.6 10.4 1.0
CB C:LEU143 3.7 16.7 1.0
N C:ILE142 3.7 12.2 1.0
CG C:LEU143 3.8 18.3 1.0
N C:GLY141 4.0 11.1 1.0
CD1 C:LEU143 4.0 21.6 1.0
CB C:PRO130 4.1 17.3 1.0
O C:GLY141 4.2 9.7 1.0
CA C:LEU143 4.2 17.2 1.0
CG C:PRO130 4.4 17.5 1.0
N C:GLY131 4.5 18.5 1.0
C C:ILE142 4.6 17.1 1.0
CD C:PRO130 4.6 18.0 1.0
CA C:ILE142 4.6 13.7 1.0
O C:GLY132 4.9 14.2 1.0
O C:HOH759 4.9 30.6 1.0
O C:HOH1557 4.9 32.2 1.0
OG1 C:THR147 4.9 18.6 1.0
C C:PRO130 4.9 17.7 1.0
CA C:GLY131 4.9 18.0 1.0

Chlorine binding site 7 out of 24 in 3fvt

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Chlorine binding site 7 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl321

b:20.1
occ:1.00
 O D:HOH988 3.0 22.1 1.0
O D:HOH756 3.2 19.6 1.0
O D:HOH1413 3.3 19.1 1.0
O D:HOH1984 3.3 24.1 1.0
N D:LEU143 3.4 19.0 1.0
CA D:GLY141 3.4 16.3 1.0
C D:GLY141 3.6 16.1 1.0
CB D:LEU143 3.6 17.7 1.0
N D:ILE142 3.7 15.5 1.0
CG D:LEU143 3.9 22.7 1.0
N D:GLY141 3.9 14.1 1.0
CB D:PRO130 3.9 17.7 1.0
CA D:LEU143 4.1 17.9 1.0
O D:GLY141 4.2 18.2 1.0
CD1 D:LEU143 4.3 18.2 1.0
CG D:PRO130 4.3 18.5 1.0
C D:ILE142 4.4 18.4 1.0
N D:GLY131 4.4 16.6 1.0
CA D:ILE142 4.5 17.4 1.0
CD D:PRO130 4.6 18.9 1.0
CG2 D:ILE142 4.7 13.4 1.0
OH D:TYR228 4.9 18.6 1.0
O D:GLY132 4.9 12.5 1.0
CA D:PRO130 5.0 18.0 1.0
C D:LEU143 5.0 19.4 1.0
OG1 D:THR147 5.0 14.6 1.0

Chlorine binding site 8 out of 24 in 3fvt

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Chlorine binding site 8 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl322

b:25.1
occ:1.00
 N D:HIS298 3.3 14.4 1.0
N D:LYS270 3.4 15.9 1.0
CB D:HIS298 3.6 14.4 1.0
CA D:ASP269 3.8 14.1 1.0
CE D:LYS270 3.9 37.9 1.0
O D:ILE268 3.9 17.1 1.0
NZ D:LYS270 4.0 39.5 1.0
CA D:HIS298 4.0 16.1 1.0
C D:ASP269 4.1 16.2 1.0
CA D:GLY297 4.1 16.8 1.0
OD1 D:ASP269 4.2 12.2 1.0
C D:GLY297 4.2 14.2 1.0
CB D:LYS270 4.2 22.9 1.0
CA D:LYS270 4.3 19.1 1.0
CG D:LYS270 4.5 30.1 1.0
N D:ILE271 4.5 19.3 1.0
CG D:ASP269 4.6 14.8 1.0
N D:ASP269 4.7 13.1 1.0
C D:ILE268 4.7 16.0 1.0
CG1 D:ILE271 4.7 21.7 1.0
O D:HIS298 4.7 16.9 1.0
CB D:ASP269 4.7 15.8 1.0
CD1 D:ILE271 4.8 22.1 1.0
C D:HIS298 4.8 17.0 1.0
CD D:LYS270 4.8 32.6 1.0
CG D:HIS298 4.9 16.2 1.0
C D:LYS270 4.9 19.4 1.0

Chlorine binding site 9 out of 24 in 3fvt

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Chlorine binding site 9 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl321

b:33.7
occ:1.00
 N E:LYS270 3.2 16.6 1.0
N E:HIS298 3.3 13.0 1.0
O E:HOH1476 3.4 23.4 1.0
CB E:HIS298 3.6 12.4 1.0
CA E:ASP269 3.8 15.3 1.0
O E:ILE268 3.9 10.6 1.0
C E:ASP269 4.0 15.5 1.0
CA E:HIS298 4.1 13.9 1.0
OD1 E:ASP269 4.2 13.8 1.0
CA E:GLY297 4.2 16.0 1.0
C E:GLY297 4.2 17.4 1.0
CG E:LYS270 4.2 27.3 1.0
CA E:LYS270 4.3 16.8 1.0
CB E:LYS270 4.3 23.5 1.0
N E:ILE271 4.4 12.5 1.0
CG1 E:ILE271 4.4 17.0 1.0
CG E:ASP269 4.5 12.7 1.0
N E:ASP269 4.7 11.6 1.0
C E:ILE268 4.7 15.1 1.0
CD1 E:ILE271 4.7 15.0 1.0
CB E:ASP269 4.7 13.9 1.0
O E:HIS298 4.7 13.3 1.0
C E:HIS298 4.8 14.1 1.0
C E:LYS270 4.8 18.3 1.0
O E:HOH2490 4.9 43.0 1.0
CG E:HIS298 4.9 12.0 1.0

Chlorine binding site 10 out of 24 in 3fvt

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Chlorine binding site 10 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl322

b:20.4
occ:1.00
 O E:HOH1634 3.1 27.4 1.0
O E:HOH357 3.2 24.5 1.0
O E:HOH330 3.2 15.1 1.0
O E:HOH467 3.3 21.3 1.0
N E:LEU143 3.4 18.1 1.0
CB E:LEU143 3.4 17.6 1.0
CA E:GLY141 3.5 15.6 1.0
C E:GLY141 3.6 16.6 1.0
CG E:LEU143 3.7 18.8 1.0
N E:ILE142 3.7 14.5 1.0
CB E:PRO130 3.9 18.3 1.0
CD1 E:LEU143 4.0 20.6 1.0
CA E:LEU143 4.0 17.1 1.0
N E:GLY141 4.0 16.9 1.0
CG E:PRO130 4.2 17.6 1.0
O E:GLY141 4.2 16.2 1.0
CD E:PRO130 4.4 20.1 1.0
C E:ILE142 4.5 17.4 1.0
N E:GLY131 4.6 17.2 1.0
CA E:ILE142 4.6 17.3 1.0
O E:HOH1352 4.8 26.8 1.0
OG1 E:THR147 4.9 16.3 1.0
C E:LEU143 4.9 18.8 1.0
C E:PRO130 4.9 18.9 1.0
CA E:PRO130 4.9 17.9 1.0

Reference:

I.Krastanova, A.Cassetta, M.Mastihubova, P.Biely, D.Lamba. Structural and Functional Studies of Bacillus Pumilus Acetyl Xylan Esterase To Be Published.
Page generated: Sat Jul 20 19:39:41 2024

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