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Chlorine in PDB 4utg: Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.

Enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.

All present enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.:
2.7.1.167;

Protein crystallography data

The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg 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) 76.08 / 1.93
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 101.440, 115.020, 166.780, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.2

Other elements in 4utg:

The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. (pdb code 4utg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4utg

Go back to Chlorine Binding Sites List in 4utg
Chlorine binding site 1 out of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) 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,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:34.6
occ:0.90
 O A:HOH2016 3.1 35.1 1.0
CL A:CL402 3.1 32.5 0.8
N A:GLY19 3.1 20.9 1.0
NZ A:LYS296 3.1 27.8 1.0
C A:ALA17 3.4 20.7 1.0
N A:ALA17 3.6 18.2 1.0
CA A:GLY19 3.6 21.8 1.0
CA A:ALA17 3.6 19.3 1.0
N A:GLY18 3.6 20.3 1.0
O A:ALA17 3.7 17.4 1.0
CE A:LYS296 3.8 28.4 1.0
C A:GLY15 4.0 20.7 1.0
C A:LEU16 4.1 17.1 1.0
NZ A:LYS268 4.1 24.2 1.0
O A:GLY15 4.2 22.2 1.0
C A:GLY18 4.2 19.2 1.0
N A:LEU16 4.3 15.5 1.0
CA A:GLY15 4.3 17.4 1.0
O A:HOH2266 4.4 35.5 1.0
CA A:GLY18 4.5 15.8 1.0
O A:SER298 4.5 27.0 1.0
O A:LEU16 4.5 19.1 1.0
O A:HOH2274 4.6 32.6 1.0
C A:GLY19 4.6 21.3 1.0
O A:GLY19 4.6 25.3 1.0
CA A:LEU16 4.8 16.6 1.0
CE A:LYS268 5.0 26.5 1.0
O A:HOH2267 5.0 33.9 1.0

Chlorine binding site 2 out of 4 in 4utg

Go back to Chlorine Binding Sites List in 4utg
Chlorine binding site 2 out of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) 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,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:32.5
occ:0.80
 O A:SER298 2.7 27.0 1.0
O A:HOH2274 3.0 32.6 1.0
CL A:CL401 3.1 34.6 0.9
NE2 A:GLN162 3.2 21.0 1.0
O A:GLY299 3.6 22.4 1.0
CA A:GLY15 3.7 17.4 1.0
C A:SER298 3.8 27.2 1.0
CA A:GLY299 3.8 25.7 1.0
C A:GLY299 3.8 28.4 1.0
CA A:GLY19 4.0 21.8 1.0
NZ A:LYS268 4.1 24.2 1.0
CD A:GLN162 4.3 26.1 1.0
N A:GLY299 4.3 22.7 1.0
C A:GLY15 4.5 20.7 1.0
NZ A:LYS296 4.5 27.8 1.0
N A:GLY19 4.5 20.9 1.0
OE1 A:GLN162 4.6 25.9 1.0
N A:GLY15 4.6 20.7 1.0
NH2 A:ARG13 4.7 21.9 1.0
N A:ALA300 4.7 23.3 1.0
O A:GLY15 4.7 22.2 1.0
CZ A:ARG13 4.8 23.2 1.0
NH1 A:ARG13 4.9 23.1 1.0
O A:HOH2016 5.0 35.1 1.0

Chlorine binding site 3 out of 4 in 4utg

Go back to Chlorine Binding Sites List in 4utg
Chlorine binding site 3 out of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) 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,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:36.3
occ:0.80
 O B:HOH2013 3.0 52.0 1.0
NZ B:LYS296 3.1 36.6 1.0
N B:GLY19 3.2 24.5 1.0
CL B:CL402 3.2 37.6 0.8
C B:ALA17 3.5 24.0 1.0
CE B:LYS296 3.6 25.1 1.0
CA B:ALA17 3.6 27.4 1.0
N B:ALA17 3.6 25.5 1.0
CA B:GLY19 3.6 25.8 1.0
O B:ALA17 3.8 20.2 1.0
N B:GLY18 3.9 23.2 1.0
NZ B:LYS268 3.9 32.4 1.0
C B:GLY15 4.1 24.2 1.0
C B:LEU16 4.1 30.1 1.0
O B:GLY15 4.2 29.7 1.0
O B:HOH2213 4.3 39.6 1.0
C B:GLY18 4.3 24.0 1.0
CA B:GLY15 4.4 22.8 1.0
N B:LEU16 4.4 24.6 1.0
O B:LEU16 4.5 26.3 1.0
O B:SER298 4.5 42.3 1.0
CA B:GLY18 4.6 19.4 1.0
C B:GLY19 4.7 32.2 1.0
O B:GLY19 4.7 29.2 1.0
CA B:LEU16 4.8 23.5 1.0
O B:HOH2014 4.9 44.5 1.0
CE B:LYS268 4.9 29.2 1.0
CD B:LYS296 5.0 31.4 1.0

Chlorine binding site 4 out of 4 in 4utg

Go back to Chlorine Binding Sites List in 4utg
Chlorine binding site 4 out of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) 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,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:37.6
occ:0.80
 O B:SER298 2.9 42.3 1.0
NE2 B:GLN162 2.9 29.2 1.0
O B:HOH2014 3.1 44.5 1.0
CL B:CL401 3.2 36.3 0.8
O B:GLY299 3.7 27.1 1.0
CA B:GLY15 3.8 22.8 1.0
CA B:GLY19 3.9 25.8 1.0
C B:GLY299 4.0 41.2 1.0
C B:SER298 4.1 30.0 1.0
CD B:GLN162 4.1 31.5 1.0
CA B:GLY299 4.1 41.5 1.0
NZ B:LYS268 4.1 32.4 1.0
OE1 B:GLN162 4.4 30.8 1.0
NH2 B:ARG13 4.4 33.5 1.0
N B:GLY19 4.5 24.5 1.0
NZ B:LYS296 4.5 36.6 1.0
C B:GLY15 4.6 24.2 1.0
N B:GLY299 4.6 27.5 1.0
CZ B:ARG13 4.6 36.8 1.0
N B:GLY15 4.7 24.1 1.0
O B:HOH2017 4.7 56.0 1.0
N B:ALA300 4.8 36.2 1.0
O B:GLY15 4.9 29.7 1.0
O B:HOH2013 4.9 52.0 1.0
NH1 B:ARG13 5.0 30.6 1.0
NE B:ARG13 5.0 28.3 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: Sat Dec 12 11:16:16 2020

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