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Chlorine in PDB 4mwa: 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis

Enzymatic activity of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis

All present enzymatic activity of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis:
1.17.7.1;

Protein crystallography data

The structure of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis, PDB code: 4mwa was solved by G.Minasov, Z.Wawrzak, J.S.Brunzelle, X.Xu, H.Cui, N.Maltseva, B.Bishop, K.Kwon, A.Savchenko, A.Joachimiak, W.F.Anderson, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.77 / 1.85
Space group P 3
Cell size a, b, c (Å), α, β, γ (°) 162.676, 162.676, 76.484, 90.00, 90.00, 120.00
R / Rfree (%) 12.5 / 16.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis (pdb code 4mwa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis, PDB code: 4mwa:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4mwa

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Chlorine binding site 1 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:53.2
occ:1.00
 NH2 A:ARG90 2.8 26.7 0.3
NH2 A:ARG90 3.4 30.7 0.7
CZ A:ARG90 3.7 26.2 0.3
NH1 A:ARG90 4.3 26.3 0.3
CZ A:ARG90 4.3 30.6 0.7
O A:HOH627 4.4 34.3 1.0
NE A:ARG90 4.4 25.7 0.3
CE A:LYS115 4.9 31.8 1.0
NE A:ARG90 4.9 29.2 0.7
NZ A:LYS115 4.9 31.3 1.0

Chlorine binding site 2 out of 10 in 4mwa

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Chlorine binding site 2 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:32.1
occ:0.60
 CL B:CL402 0.0 32.1 0.6
CL B:CL402 1.8 21.9 0.4
NZ G:LYS47 3.7 18.5 1.0
ND2 G:ASN78 3.7 25.7 1.0
N B:GLY209 3.8 24.8 1.0
OG B:SER208 4.2 33.9 1.0
CA B:GLY209 4.3 21.6 1.0
OD1 G:ASN78 4.3 26.2 1.0
CG G:ASN78 4.4 24.1 1.0
OE1 G:GLU50 4.7 18.4 1.0
CE G:LYS47 4.7 18.1 1.0
CD G:LYS47 4.8 16.8 1.0
C B:SER208 4.8 25.7 1.0
CA B:SER208 5.0 26.2 1.0
O B:HOH529 5.0 13.1 1.0

Chlorine binding site 3 out of 10 in 4mwa

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Chlorine binding site 3 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:21.9
occ:0.40
 CL B:CL402 0.0 21.9 0.4
CL B:CL402 1.8 32.1 0.6
N B:GLY209 2.9 24.8 1.0
NZ G:LYS47 3.3 18.5 1.0
O B:HOH529 3.3 13.1 1.0
CA B:SER208 3.7 26.2 1.0
C B:SER208 3.7 25.7 1.0
OG B:SER208 3.8 33.9 1.0
CA B:GLY209 3.8 21.6 1.0
CE G:LYS47 3.9 18.1 1.0
CD G:LYS47 4.2 16.8 1.0
CB B:SER208 4.3 30.2 1.0
O B:GLY209 4.6 19.7 1.0
C B:GLY209 4.7 20.4 1.0
O B:GLU207 4.8 21.2 1.0
N B:SER208 4.9 24.1 1.0
O B:SER208 4.9 23.7 1.0

Chlorine binding site 4 out of 10 in 4mwa

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Chlorine binding site 4 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:42.9
occ:0.33
 NZ B:LYS94 3.4 27.4 1.0
NH1 B:ARG90 3.7 45.0 1.0
CE B:LYS94 3.9 26.6 1.0
CD B:ARG90 4.4 41.5 1.0
CZ B:ARG90 4.7 43.6 1.0
NE B:ARG90 5.0 42.5 1.0

Chlorine binding site 5 out of 10 in 4mwa

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Chlorine binding site 5 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:37.9
occ:1.00
 NH1 C:ARG112 3.5 45.5 1.0
NZ C:LYS115 3.7 33.0 1.0
CG C:ARG112 3.8 36.8 1.0
CZ C:ARG112 4.1 43.2 1.0
N C:ARG112 4.1 30.2 1.0
CA C:GLY111 4.5 27.2 1.0
CE C:LYS115 4.5 31.0 1.0
NE C:ARG112 4.5 41.5 1.0
CD C:ARG112 4.5 39.3 1.0
CB C:ARG112 4.7 33.4 1.0
NH2 C:ARG112 4.7 46.5 1.0
C C:GLY111 4.8 28.1 1.0
NZ D:LYS75 4.9 33.7 1.0
CA C:ARG112 5.0 31.5 1.0

Chlorine binding site 6 out of 10 in 4mwa

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Chlorine binding site 6 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl404

b:44.2
occ:1.00
 NE2 C:HIS172 3.1 29.4 1.0
OE1 C:GLU167 3.7 25.6 1.0
CD C:GLU167 3.8 24.2 1.0
CD2 C:HIS172 3.9 28.9 1.0
CB C:GLU167 3.9 26.2 1.0
CG C:GLU167 4.1 24.8 1.0
CE1 C:HIS172 4.1 29.2 1.0
OE2 C:GLU167 4.2 21.1 1.0
O C:GLU167 4.8 27.7 1.0
CA C:GLU167 4.9 27.4 1.0

Chlorine binding site 7 out of 10 in 4mwa

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Chlorine binding site 7 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl405

b:50.3
occ:1.00
 OH C:TYR89 3.5 30.0 1.0
NH2 C:ARG90 3.6 35.3 1.0
CE1 C:TYR89 4.3 26.3 1.0
CZ C:TYR89 4.4 27.6 1.0
NE C:ARG90 4.4 34.1 1.0
CZ C:ARG90 4.5 35.4 1.0
CE C:LYS115 4.6 31.0 1.0

Chlorine binding site 8 out of 10 in 4mwa

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Chlorine binding site 8 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl403

b:30.3
occ:1.00
 OG F:SER208 3.1 19.8 0.6
N F:GLY209 3.2 18.0 1.0
O C:HOH620 3.9 22.3 1.0
CA F:SER208 3.9 18.6 0.4
CA F:SER208 4.0 19.3 0.6
CA F:GLY209 4.0 17.6 1.0
OD1 C:ASN78 4.0 23.2 1.0
CB F:SER208 4.0 19.4 0.6
CB F:SER208 4.0 18.4 0.4
C F:SER208 4.1 18.1 0.4
C F:SER208 4.1 18.4 0.6
O C:HOH580 4.2 18.3 1.0
CD C:LYS47 4.5 21.8 1.0
CE C:LYS47 4.9 24.3 1.0
CG C:ASN78 5.0 23.0 1.0

Chlorine binding site 9 out of 10 in 4mwa

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Chlorine binding site 9 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl404

b:31.1
occ:0.60
 CL F:CL404 0.0 31.1 0.6
CL F:CL404 1.7 23.6 0.4
NZ F:LYS115 2.9 37.7 1.0
N F:ARG112 3.7 29.6 1.0
CA F:GLY111 3.9 28.0 1.0
CE F:LYS115 4.0 36.2 1.0
C F:GLY111 4.3 28.0 1.0
CG F:ARG112 4.6 31.1 1.0
CB F:ARG112 4.6 30.3 1.0
CA F:ARG112 4.8 28.8 1.0
CD F:ARG112 4.9 32.2 1.0

Chlorine binding site 10 out of 10 in 4mwa

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Chlorine binding site 10 out of 10 in the 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl404

b:23.6
occ:0.40
 CL F:CL404 0.0 23.6 0.4
CL F:CL404 1.7 31.1 0.6
NZ F:LYS115 2.8 37.7 1.0
CE F:LYS115 4.0 36.2 1.0
NE F:ARG112 4.3 33.2 1.0
CD F:ARG112 4.4 32.2 1.0
CG F:ARG112 4.6 31.1 1.0
CZ F:ARG112 4.8 31.8 1.0
N F:ARG112 4.8 29.6 1.0
O F:HOH572 4.9 23.0 0.5

Reference:

G.Minasov, Z.Wawrzak, J.S.Brunzelle, X.Xu, H.Cui, N.Maltseva, B.Bishop, K.Kwon, A.Savchenko, A.Joachimiak, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid). 1.85 Angstrom Crystal Structure of Gcpe Protein From Bacillus Anthracis. To Be Published.
Page generated: Sat Dec 12 10:57:12 2020

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