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Chlorine in PDB 2h1i: Crystal Structure of the Bacillus Cereus Carboxylesterase

Enzymatic activity of Crystal Structure of the Bacillus Cereus Carboxylesterase

All present enzymatic activity of Crystal Structure of the Bacillus Cereus Carboxylesterase:
3.1.1.1;

Protein crystallography data

The structure of Crystal Structure of the Bacillus Cereus Carboxylesterase, PDB code: 2h1i was solved by G.Minasov, L.Shuvalova, F.R.Collart, A.Joachimiak, W.F.Anderson, Midwestcenter For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.80
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 99.607, 99.607, 160.234, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 23

Other elements in 2h1i:

The structure of Crystal Structure of the Bacillus Cereus Carboxylesterase also contains other interesting chemical elements:

Calcium (Ca) 4 atoms
Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Bacillus Cereus Carboxylesterase (pdb code 2h1i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of the Bacillus Cereus Carboxylesterase, PDB code: 2h1i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 2h1i

Go back to Chlorine Binding Sites List in 2h1i
Chlorine binding site 1 out of 5 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


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 the Bacillus Cereus Carboxylesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:27.7
occ:1.00
 ND2 A:ASN104 2.9 27.5 1.0
NH2 A:ARG57 3.2 26.9 1.0
ND2 A:ASN107 3.3 27.7 1.0
O A:HOH308 3.3 20.3 1.0
NH1 A:ARG57 3.4 27.4 1.0
CB A:ASN104 3.7 26.6 1.0
CE2 A:PHE67 3.7 29.9 1.0
CZ A:ARG57 3.8 26.6 1.0
CG A:ASN104 3.8 27.2 1.0
CA A:ASN104 3.8 26.4 1.0
O A:HOH347 4.0 38.2 1.0
CZ A:PHE67 4.0 30.6 1.0
CZ A:PHE59 4.1 23.3 1.0
CG A:ASN107 4.5 27.4 1.0
CE1 A:PHE59 4.5 23.1 1.0
NH1 A:ARG61 4.5 21.1 1.0
N A:ASN104 4.6 26.6 1.0
CD2 A:PHE67 4.6 29.9 1.0
CD A:ARG61 4.7 22.8 1.0
CE2 A:PHE59 4.8 23.1 1.0
CB A:ASN107 4.8 27.1 1.0
O A:HOH304 4.9 18.3 1.0
C A:ASN104 4.9 26.3 1.0
OD1 A:ASN104 5.0 30.1 1.0
OG1 A:THR23 5.0 29.4 1.0
O A:ASN104 5.0 26.0 1.0

Chlorine binding site 2 out of 5 in 2h1i

Go back to Chlorine Binding Sites List in 2h1i
Chlorine binding site 2 out of 5 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


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 the Bacillus Cereus Carboxylesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:34.5
occ:1.00
 ND2 B:ASN104 3.0 26.0 1.0
ND2 B:ASN107 3.1 22.6 1.0
NH2 B:ARG57 3.4 26.2 1.0
O B:HOH367 3.4 16.9 1.0
NH1 B:ARG57 3.4 26.7 1.0
CE2 B:PHE67 3.5 30.8 1.0
CA B:ASN104 3.7 24.9 1.0
CB B:ASN104 3.8 25.2 1.0
CG B:ASN104 3.9 25.9 1.0
CZ B:ARG57 3.9 26.9 1.0
CZ B:PHE59 4.0 24.2 1.0
CZ B:PHE67 4.2 30.5 1.0
CD2 B:PHE67 4.3 31.1 1.0
CG B:ASN107 4.3 22.9 1.0
CE1 B:PHE59 4.3 24.4 1.0
N B:ASN104 4.4 24.9 1.0
CB B:ASN107 4.6 22.9 1.0
CE2 B:PHE59 4.8 23.9 1.0
CD B:ARG61 4.8 24.6 1.0
C B:ASN104 4.8 24.9 1.0
O B:ASN104 4.9 24.7 1.0
O B:HOH336 4.9 27.3 1.0
OG1 B:THR23 4.9 29.4 1.0
O B:HOH337 5.0 45.8 1.0
OD1 B:ASN104 5.0 26.8 1.0

Chlorine binding site 3 out of 5 in 2h1i

Go back to Chlorine Binding Sites List in 2h1i
Chlorine binding site 3 out of 5 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


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 the Bacillus Cereus Carboxylesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:35.5
occ:1.00
 O B:HOH305 2.7 14.9 1.0
O B:HOH375 3.0 35.9 1.0
ND2 B:ASN80 3.2 21.2 1.0
OD1 B:ASN80 3.5 17.5 1.0
N B:ALA119 3.6 23.1 1.0
C B:ASN118 3.7 24.0 1.0
CB B:ASN118 3.7 24.8 1.0
CG B:ASN80 3.8 19.7 1.0
CB B:TYR116 3.9 26.8 1.0
CA B:ALA119 4.0 22.9 1.0
CD2 B:TYR116 4.1 28.7 1.0
CA B:ASN118 4.1 24.7 1.0
CG B:TYR116 4.1 27.2 1.0
O B:ASN118 4.2 23.3 1.0
N B:ASN118 4.4 25.3 1.0
NH2 B:ARG94 4.4 16.4 1.0
CB B:ALA119 4.5 22.7 1.0
O B:HOH384 4.8 37.0 1.0
CE2 B:TYR116 4.9 29.5 1.0
CA B:TYR116 5.0 26.5 1.0

Chlorine binding site 4 out of 5 in 2h1i

Go back to Chlorine Binding Sites List in 2h1i
Chlorine binding site 4 out of 5 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


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 the Bacillus Cereus Carboxylesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:42.1
occ:1.00
 ND2 C:ASN107 3.0 29.1 1.0
ND2 C:ASN104 3.2 28.8 1.0
NH2 C:ARG57 3.3 25.3 1.0
CE1 C:PHE67 3.5 33.0 1.0
NH1 C:ARG57 3.7 28.3 1.0
CZ C:ARG57 3.9 28.4 1.0
CB C:ASN104 4.0 26.9 1.0
CG C:ASN104 4.0 28.4 1.0
CA C:ASN104 4.0 26.4 1.0
CZ C:PHE67 4.1 33.5 1.0
CZ C:PHE59 4.1 26.6 1.0
CG C:ASN107 4.3 26.4 1.0
CD1 C:PHE67 4.4 33.9 1.0
CE1 C:PHE59 4.4 26.7 1.0
O C:HOH316 4.4 28.4 1.0
CB C:ASN107 4.7 25.0 1.0
N C:ASN104 4.8 26.5 1.0
CE2 C:PHE59 5.0 26.6 1.0

Chlorine binding site 5 out of 5 in 2h1i

Go back to Chlorine Binding Sites List in 2h1i
Chlorine binding site 5 out of 5 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


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 the Bacillus Cereus Carboxylesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:43.1
occ:1.00
 O C:HOH334 2.8 22.1 1.0
ND2 C:ASN80 3.1 16.5 1.0
N C:ALA119 3.6 26.1 1.0
OD1 C:ASN80 3.6 21.3 1.0
C C:ASN118 3.6 26.4 1.0
CG C:ASN80 3.8 20.1 1.0
CA C:ALA119 3.8 26.0 1.0
CB C:ASN118 3.9 27.0 1.0
O C:ASN118 4.0 25.6 1.0
NH2 C:ARG94 4.0 17.1 1.0
CA C:ASN118 4.1 27.2 1.0
CB C:ALA119 4.2 26.1 1.0
N C:ASN118 4.2 28.1 1.0
CB C:TYR116 4.2 24.2 1.0
CG C:TYR116 4.6 23.7 1.0
CD2 C:TYR116 4.7 23.7 1.0
ND2 C:ASN118 4.7 23.7 1.0
CG C:ASN118 4.8 26.8 1.0

Reference:

G.Minasov, L.Shuvalova, F.R.Collart, W.F.Anderson. Crystal Structure of the Bacillus Cereus Carboxylesterase To Be Published.
Page generated: Sat Dec 12 09:06:54 2020

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