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Chlorine in PDB 4ut4: Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.

Enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.

All present enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.:
2.7.1.167;

Protein crystallography data

The structure of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex., PDB code: 4ut4 was solved by M.Vivoli, M.N.Isupov, R.Nicholas, A.Hill, A.Scott, P.Kosma, J.Prior, N.J.Harmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.48 / 1.94
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 101.100, 116.330, 168.090, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. (pdb code 4ut4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex., PDB code: 4ut4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ut4

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Chlorine binding site 1 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:25.2
occ:1.00
 O A:HOH2309 3.0 32.3 1.0
O A:HOH2448 3.0 33.6 1.0
N A:GLY117 3.2 16.1 1.0
O1 A:MAN400 3.2 30.1 1.0
O A:HOH2194 3.3 27.1 1.0
NH2 A:ARG13 3.3 21.1 1.0
C A:GLY115 3.4 19.2 1.0
CA A:GLY115 3.4 18.1 1.0
N A:LEU116 3.7 17.9 1.0
CA A:GLY117 3.7 15.1 1.0
O A:GLY115 3.8 19.9 1.0
O A:HOH2196 3.9 29.4 1.0
N A:GLY115 4.0 17.4 1.0
CA A:GLY299 4.0 23.8 1.0
C1 A:MAN400 4.2 33.6 1.0
CZ A:ARG13 4.2 23.8 1.0
C A:LEU116 4.2 18.8 1.0
NH1 A:ARG13 4.3 20.8 1.0
CL A:CL402 4.4 25.4 1.0
CA A:LEU116 4.5 18.6 1.0
O5 A:MAN400 4.5 28.5 1.0
O A:HOH2303 4.6 35.4 1.0
OD2 A:ASP163 4.7 25.4 1.0
O A:HOH2078 4.7 39.7 1.0
C A:GLY117 4.8 17.5 1.0
N A:ALA300 4.9 20.0 1.0
N A:SER118 5.0 17.7 1.0
N A:GLY299 5.0 24.7 1.0

Chlorine binding site 2 out of 8 in 4ut4

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Chlorine binding site 2 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:25.4
occ:1.00
 O A:HOH2196 3.0 29.4 1.0
OG A:SER118 3.1 19.5 1.0
N A:SER118 3.2 17.7 1.0
N A:LEU116 3.3 17.9 1.0
N A:SER114 3.4 19.3 1.0
CB A:SER118 3.4 20.4 1.0
N A:GLY115 3.6 17.4 1.0
N A:GLY117 3.6 16.1 1.0
CB A:SER114 3.6 22.1 1.0
CA A:SER114 3.8 18.9 1.0
O A:HOH2194 3.9 27.1 1.0
C A:LEU116 3.9 18.8 1.0
CA A:LEU116 3.9 18.6 1.0
CA A:SER118 3.9 17.2 1.0
O A:PRO111 3.9 20.3 1.0
C A:SER114 4.0 19.3 1.0
CB A:LEU116 4.1 19.4 1.0
O A:HOH2193 4.2 36.6 1.0
C A:GLY117 4.2 17.5 1.0
C A:GLY115 4.3 19.2 1.0
N A:GLY113 4.3 25.1 1.0
CA A:GLY117 4.4 15.1 1.0
CA A:GLY115 4.4 18.1 1.0
CL A:CL401 4.4 25.2 1.0
OG A:SER114 4.5 20.9 1.0
C A:GLY113 4.5 22.7 1.0
O A:LEU116 4.7 16.7 1.0
CA A:GLY113 4.8 25.1 1.0
N A:SER119 4.9 18.6 1.0
C A:ALA112 4.9 29.0 1.0
C A:SER118 4.9 19.8 1.0
O A:SER114 4.9 21.4 1.0
CG A:LEU116 5.0 19.0 1.0
CA A:ALA112 5.0 28.7 1.0
O A:HOH2197 5.0 43.4 1.0

Chlorine binding site 3 out of 8 in 4ut4

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Chlorine binding site 3 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:32.8
occ:0.70
 O A:HOH2379 2.9 31.5 1.0
NZ A:LYS296 3.0 28.6 1.0
N A:GLY19 3.0 18.8 1.0
O A:HOH2026 3.1 30.1 1.0
CL A:CL404 3.2 30.0 1.0
C A:ALA17 3.3 17.9 1.0
CA A:ALA17 3.4 14.9 1.0
N A:ALA17 3.4 17.1 1.0
CA A:GLY19 3.5 23.1 1.0
N A:GLY18 3.5 16.4 1.0
O A:ALA17 3.7 16.3 1.0
O A:GLY15 3.8 24.6 1.0
C A:GLY15 3.8 19.7 1.0
C A:LEU16 4.0 17.8 1.0
O A:HOH2025 4.1 29.9 1.0
C A:GLY18 4.1 17.9 1.0
CA A:GLY15 4.2 17.6 1.0
CE A:LYS296 4.2 30.3 1.0
N A:LEU16 4.3 18.4 1.0
CA A:GLY18 4.4 14.9 1.0
NZ A:LYS268 4.4 19.2 1.0
O A:LEU16 4.4 19.9 1.0
C A:GLY19 4.6 21.9 1.0
O A:GLY19 4.6 20.0 1.0
CA A:LEU16 4.7 16.3 1.0
CB A:ALA17 4.9 16.3 1.0

Chlorine binding site 4 out of 8 in 4ut4

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Chlorine binding site 4 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:30.0
occ:1.00
 O A:HOH2379 3.1 31.5 1.0
NE2 A:GLN162 3.2 17.0 1.0
CL A:CL403 3.2 32.8 0.7
N A:GLY299 3.4 24.7 1.0
CA A:GLY299 3.5 23.8 1.0
CA A:GLY15 3.7 17.6 1.0
CA A:GLY19 3.7 23.1 1.0
O A:GLY299 3.8 19.8 1.0
C A:GLY299 3.8 22.1 1.0
CD A:GLN162 4.3 21.1 1.0
NH2 A:ARG13 4.4 21.1 1.0
NZ A:LYS268 4.4 19.2 1.0
N A:GLY19 4.4 18.8 1.0
C A:GLY15 4.5 19.7 1.0
OE1 A:GLN162 4.5 22.6 1.0
C6 A:MAN400 4.5 25.3 1.0
CZ A:ARG13 4.5 23.8 1.0
C A:SER298 4.6 19.8 1.0
O A:GLY15 4.6 24.6 1.0
N A:GLY15 4.6 18.9 1.0
NH1 A:ARG13 4.7 20.8 1.0
C A:GLY19 4.7 21.9 1.0
O4 A:MAN400 4.8 27.0 1.0
N A:ALA300 4.8 20.0 1.0
C5 A:MAN400 4.8 30.2 1.0
O A:HOH2026 4.8 30.1 1.0

Chlorine binding site 5 out of 8 in 4ut4

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Chlorine binding site 5 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:27.9
occ:1.00
 O B:HOH2348 3.0 36.1 1.0
O B:HOH2230 3.1 33.2 1.0
N B:GLY117 3.2 21.7 1.0
O B:HOH2154 3.2 28.0 1.0
O1 B:MAN400 3.2 32.7 1.0
NH2 B:ARG13 3.3 23.6 1.0
CA B:GLY115 3.4 22.1 1.0
C B:GLY115 3.4 21.1 1.0
N B:LEU116 3.6 22.6 1.0
CA B:GLY117 3.6 19.2 1.0
O B:GLY115 3.9 23.4 1.0
O B:HOH2156 4.0 26.9 1.0
N B:GLY115 4.0 18.0 1.0
CA B:GLY299 4.1 28.4 1.0
CZ B:ARG13 4.2 22.7 1.0
C1 B:MAN400 4.2 38.3 1.0
C B:LEU116 4.3 22.0 1.0
NH1 B:ARG13 4.3 21.4 1.0
O B:HOH2233 4.3 38.4 1.0
CL B:CL402 4.4 25.7 1.0
CA B:LEU116 4.5 23.7 1.0
O5 B:MAN400 4.6 33.2 1.0
OD2 B:ASP163 4.7 27.1 1.0
C B:GLY117 4.8 21.8 1.0
N B:ALA300 4.8 24.4 1.0
O B:HOH2232 5.0 41.0 1.0
N B:SER118 5.0 21.8 1.0

Chlorine binding site 6 out of 8 in 4ut4

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Chlorine binding site 6 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:25.7
occ:1.00
 OG B:SER118 3.2 23.3 1.0
N B:LEU116 3.2 22.6 1.0
N B:SER118 3.3 21.8 1.0
N B:SER114 3.3 21.0 1.0
O B:HOH2156 3.3 26.9 1.0
N B:GLY115 3.5 18.0 1.0
CB B:SER118 3.6 21.3 1.0
N B:GLY117 3.6 21.7 1.0
CB B:SER114 3.6 23.9 1.0
O B:HOH2154 3.7 28.0 1.0
CA B:SER114 3.7 23.3 1.0
CA B:LEU116 3.9 23.7 1.0
C B:LEU116 3.9 22.0 1.0
C B:SER114 3.9 21.2 1.0
O B:PRO111 4.0 24.7 1.0
CA B:SER118 4.0 22.0 1.0
CB B:LEU116 4.1 17.9 1.0
C B:GLY115 4.2 21.1 1.0
N B:GLY113 4.3 27.0 1.0
C B:GLY117 4.3 21.8 1.0
O B:HOH2152 4.3 43.8 1.0
CA B:GLY115 4.3 22.1 1.0
CA B:GLY117 4.4 19.2 1.0
C B:GLY113 4.4 30.0 1.0
CL B:CL401 4.4 27.9 1.0
OG B:SER114 4.4 26.8 1.0
O B:LEU116 4.7 20.8 1.0
CA B:GLY113 4.7 25.8 1.0
O B:SER114 4.9 25.3 1.0
C B:ALA112 4.9 31.5 1.0
CG B:LEU116 4.9 21.8 1.0
CA B:ALA112 5.0 34.2 1.0
N B:SER119 5.0 23.8 1.0

Chlorine binding site 7 out of 8 in 4ut4

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Chlorine binding site 7 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:31.6
occ:0.70
 NZ B:LYS296 3.0 32.1 1.0
N B:GLY19 3.0 25.0 1.0
O B:HOH2286 3.1 41.1 1.0
O B:HOH2023 3.2 36.4 1.0
C B:ALA17 3.3 21.0 1.0
CL B:CL404 3.3 30.4 1.0
CA B:ALA17 3.4 19.7 1.0
N B:ALA17 3.4 18.2 1.0
CA B:GLY19 3.5 24.2 1.0
N B:GLY18 3.5 23.3 1.0
O B:ALA17 3.7 20.3 1.0
C B:GLY15 3.9 20.0 1.0
O B:GLY15 3.9 27.1 1.0
C B:LEU16 4.0 26.7 1.0
C B:GLY18 4.1 21.4 1.0
CE B:LYS296 4.1 27.4 1.0
O B:HOH2009 4.2 27.0 1.0
CA B:GLY15 4.2 18.4 1.0
N B:LEU16 4.2 20.2 1.0
CA B:GLY18 4.3 18.1 1.0
O B:LEU16 4.4 25.6 1.0
NZ B:LYS268 4.5 23.4 1.0
C B:GLY19 4.6 26.4 1.0
O B:GLY19 4.7 24.0 1.0
CA B:LEU16 4.7 18.9 1.0
CB B:ALA17 4.9 19.6 1.0

Chlorine binding site 8 out of 8 in 4ut4

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Chlorine binding site 8 out of 8 in the Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Burkholderia Pseudomallei Heptokinase Wcbl, D-Mannose Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:30.4
occ:1.00
 O B:HOH2286 3.0 41.1 1.0
NE2 B:GLN162 3.2 20.6 1.0
CL B:CL403 3.3 31.6 0.7
N B:GLY299 3.4 30.1 1.0
CA B:GLY299 3.4 28.4 1.0
CA B:GLY15 3.7 18.4 1.0
CA B:GLY19 3.8 24.2 1.0
O B:GLY299 3.8 23.7 1.0
C B:GLY299 3.8 29.3 1.0
NH2 B:ARG13 4.2 23.6 1.0
CD B:GLN162 4.3 26.1 1.0
CZ B:ARG13 4.4 22.7 1.0
C6 B:MAN400 4.4 28.9 1.0
C B:GLY15 4.5 20.0 1.0
N B:GLY19 4.5 25.0 1.0
OE1 B:GLN162 4.5 25.9 1.0
NZ B:LYS268 4.5 23.4 1.0
C B:SER298 4.6 21.1 1.0
N B:GLY15 4.6 20.4 1.0
NH1 B:ARG13 4.7 21.4 1.0
O B:GLY15 4.7 27.1 1.0
C5 B:MAN400 4.7 35.5 1.0
O4 B:MAN400 4.7 28.8 1.0
C B:GLY19 4.7 26.4 1.0
N B:ALA300 4.8 24.4 1.0
O B:HOH2023 4.9 36.4 1.0
NE B:ARG13 5.0 23.9 1.0

Reference:

M.Vivoli, M.N.Isupov, R.Nicholas, A.Hill, A.E.Scott, P.Kosma, J.L.Prior, N.J.Harmer. Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol. V. 22 1622 2015.
ISSN: ISSN 1074-5521
PubMed: 26687481
DOI: 10.1016/J.CHEMBIOL.2015.10.015
Page generated: Fri Jul 11 22:13:27 2025

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