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Chlorine in PDB 4usk: Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.

Enzymatic activity of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.

All present enzymatic activity of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.:
2.7.1.167;

Protein crystallography data

The structure of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery., PDB code: 4usk 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) 48.62 / 1.76
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 101.580, 116.050, 168.160, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. (pdb code 4usk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery., PDB code: 4usk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4usk

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Chlorine binding site 1 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:22.7
occ:0.80
 OG A:SER118 2.9 12.5 0.3
OG A:SER114 2.9 18.1 0.4
OG A:SER118 2.9 13.9 0.7
N A:SER118 3.2 15.8 1.0
O A:HOH2213 3.2 32.9 1.0
N A:LEU116 3.2 15.9 1.0
CB A:SER118 3.2 14.6 0.3
CB A:SER118 3.4 16.4 0.7
N A:SER114 3.5 18.0 1.0
N A:GLY115 3.5 15.2 1.0
N A:GLY117 3.5 14.8 1.0
CB A:SER114 3.6 16.9 0.6
O A:PRO111 3.6 21.9 1.0
O A:HOH2219 3.6 25.8 1.0
CA A:SER118 3.8 15.8 0.3
CA A:SER114 3.8 16.4 0.6
CA A:SER118 3.9 16.4 0.7
CA A:LEU116 3.9 14.7 1.0
C A:LEU116 3.9 14.8 1.0
CA A:SER114 3.9 16.6 0.4
C A:SER114 4.0 18.9 1.0
CB A:SER114 4.0 15.8 0.4
CB A:LEU116 4.1 13.2 1.0
N A:GLY113 4.1 25.4 1.0
C A:GLY115 4.2 15.1 1.0
C A:GLY117 4.2 13.5 1.0
CA A:GLY115 4.3 16.3 1.0
CA A:ALA112 4.4 36.2 1.0
CA A:GLY117 4.4 11.6 1.0
CL A:CL402 4.4 36.1 1.0
OG A:SER114 4.4 15.6 0.6
C A:GLY113 4.5 22.2 1.0
C A:PRO111 4.6 30.8 1.0
C A:ALA112 4.6 24.2 1.0
O A:LEU116 4.7 15.5 1.0
O A:HOH2066 4.8 36.5 1.0
CA A:GLY113 4.8 20.7 1.0
N A:SER119 4.8 17.6 1.0
C A:SER118 4.9 16.0 1.0
O A:SER114 4.9 22.2 1.0
N A:ALA112 4.9 30.9 1.0

Chlorine binding site 2 out of 10 in 4usk

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Chlorine binding site 2 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:36.1
occ:1.00
 O A:HOH2066 2.4 36.5 1.0
O A:HOH2330 2.6 33.2 1.0
O A:HOH2213 3.0 32.9 1.0
N A:GLY117 3.2 14.8 1.0
NH2 A:ARG13 3.3 17.1 1.0
C A:GLY115 3.4 15.1 1.0
CA A:GLY115 3.4 16.3 1.0
N A:LEU116 3.7 15.9 1.0
CA A:GLY117 3.8 11.6 1.0
O A:GLY115 3.8 19.6 1.0
N A:GLY115 4.0 15.2 1.0
O A:HOH2219 4.1 25.8 1.0
O A:HOH2331 4.1 37.8 1.0
O A:HOH2275 4.2 36.4 1.0
CZ A:ARG13 4.2 17.4 1.0
CA A:GLY299 4.2 19.2 1.0
C A:LEU116 4.3 14.8 1.0
NH1 A:ARG13 4.3 16.3 1.0
CL A:CL401 4.4 22.7 0.8
O A:HOH2065 4.4 27.3 0.5
OD2 A:ASP163 4.5 21.8 1.0
CA A:LEU116 4.5 14.7 1.0
N A:ALA300 4.8 18.4 1.0
C A:GLY117 4.8 13.5 1.0
N A:SER118 5.0 15.8 1.0
O A:HOH2218 5.0 18.1 1.0

Chlorine binding site 3 out of 10 in 4usk

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Chlorine binding site 3 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:29.5
occ:1.00
 CL A:CL405 3.1 32.0 1.0
N A:GLY19 3.2 17.4 1.0
O A:HOH2021 3.2 27.0 1.0
NZ A:LYS296 3.3 19.3 1.0
C A:ALA17 3.4 14.0 1.0
N A:ALA17 3.6 15.6 1.0
CA A:ALA17 3.6 15.9 1.0
CA A:GLY19 3.6 15.6 1.0
CE A:LYS296 3.7 16.3 1.0
N A:GLY18 3.7 14.3 1.0
O A:ALA17 3.7 14.4 1.0
C A:GLY15 4.0 16.3 1.0
NZ A:LYS268 4.0 16.2 1.0
C A:LEU16 4.1 13.0 1.0
O A:GLY15 4.1 18.3 1.0
CA A:GLY15 4.2 13.8 1.0
N A:LEU16 4.3 14.5 1.0
C A:GLY18 4.3 12.6 1.0
O A:SER298 4.3 23.4 1.0
O A:HOH2407 4.5 30.3 1.0
O A:LEU16 4.5 14.0 1.0
CA A:GLY18 4.5 11.6 1.0
C A:GLY19 4.7 16.3 1.0
O A:GLY19 4.7 14.1 1.0
O A:HOH2415 4.7 27.5 1.0
CA A:LEU16 4.8 12.7 1.0
CE A:LYS268 4.8 13.1 1.0

Chlorine binding site 4 out of 10 in 4usk

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Chlorine binding site 4 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:35.4
occ:1.00
 OG1 A:THR106 3.0 14.4 1.0
OG1 A:THR60 3.2 25.0 1.0
O A:HOH2049 3.3 39.5 1.0
N A:THR60 3.4 22.2 1.0
O A:HOH2026 3.6 45.6 1.0
CD1 A:LEU122 3.8 17.4 1.0
CE1 A:HIS83 3.9 17.0 1.0
CB A:THR106 3.9 15.8 1.0
CB A:SER59 3.9 22.6 1.0
CB A:THR60 3.9 27.5 1.0
CA A:SER59 4.1 17.7 1.0
O A:HOH2063 4.2 46.1 1.0
CA A:THR60 4.3 24.2 1.0
C A:SER59 4.3 23.3 1.0
CD2 A:LEU122 4.3 17.6 1.0
CG A:LEU122 4.5 18.1 1.0
O A:HOH2210 4.6 51.7 1.0
NE2 A:HIS83 4.6 16.1 1.0
CG2 A:THR106 4.6 14.8 1.0
CB A:LEU122 4.8 14.8 1.0
O A:HOH2220 4.9 32.1 1.0
ND1 A:HIS83 5.0 15.5 1.0
O A:HOH2148 5.0 26.1 1.0

Chlorine binding site 5 out of 10 in 4usk

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Chlorine binding site 5 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:32.0
occ:1.00
 O A:SER298 2.8 23.4 1.0
O A:HOH2415 3.0 27.5 1.0
CL A:CL403 3.1 29.5 1.0
NE2 A:GLN162 3.1 16.9 1.0
CA A:GLY15 3.7 13.8 1.0
CA A:GLY299 3.8 19.2 1.0
O A:GLY299 3.8 15.2 1.0
C A:SER298 3.9 22.9 1.0
CA A:GLY19 3.9 15.6 1.0
C A:GLY299 3.9 23.0 1.0
NZ A:LYS268 4.1 16.2 1.0
CD A:GLN162 4.2 23.1 1.0
N A:GLY299 4.3 16.9 1.0
NH2 A:ARG13 4.5 17.1 1.0
C A:GLY15 4.5 16.3 1.0
OE1 A:GLN162 4.5 23.3 1.0
N A:GLY19 4.5 17.4 1.0
NZ A:LYS296 4.5 19.3 1.0
CZ A:ARG13 4.6 17.4 1.0
N A:GLY15 4.6 14.8 1.0
NH1 A:ARG13 4.8 16.3 1.0
O A:GLY15 4.8 18.3 1.0
N A:ALA300 4.8 18.4 1.0

Chlorine binding site 6 out of 10 in 4usk

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Chlorine binding site 6 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:34.9
occ:1.00
 OG B:SER114 2.7 21.9 0.4
OG B:SER118 2.9 17.6 0.4
OG B:SER118 3.0 17.5 0.6
N B:LEU116 3.1 19.1 1.0
N B:SER118 3.2 17.9 1.0
N B:GLY115 3.4 17.0 1.0
O B:HOH2150 3.4 36.1 1.0
CB B:SER118 3.4 17.5 0.4
N B:SER114 3.4 24.9 1.0
N B:GLY117 3.5 16.6 1.0
CB B:SER114 3.5 24.1 0.6
CB B:SER118 3.5 17.5 0.6
O B:PRO111 3.6 25.6 1.0
O B:HOH2153 3.7 27.8 1.0
CA B:SER114 3.8 27.2 0.6
CA B:LEU116 3.8 18.3 1.0
C B:LEU116 3.8 17.6 1.0
CB B:SER114 3.8 20.6 0.4
C B:SER114 3.9 24.4 1.0
CA B:SER114 3.9 24.5 0.4
CA B:SER118 3.9 17.3 0.4
CA B:SER118 3.9 16.8 0.6
CB B:LEU116 4.1 15.2 1.0
C B:GLY115 4.1 19.3 1.0
CA B:GLY115 4.2 19.5 1.0
C B:GLY117 4.2 15.7 1.0
N B:GLY113 4.2 31.7 1.0
CL B:CL402 4.2 42.9 1.0
CA B:GLY117 4.3 14.7 1.0
OG B:SER114 4.4 22.0 0.6
C B:GLY113 4.5 29.3 1.0
CA B:ALA112 4.6 43.8 1.0
C B:PRO111 4.6 38.8 1.0
O B:LEU116 4.7 21.4 1.0
C B:ALA112 4.7 29.6 1.0
O B:HOH2051 4.8 47.7 1.0
O B:SER114 4.8 24.1 1.0
CA B:GLY113 4.8 33.6 1.0
CG B:LEU116 4.9 17.0 1.0
N B:SER119 4.9 22.4 1.0
C B:SER118 5.0 18.1 1.0

Chlorine binding site 7 out of 10 in 4usk

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Chlorine binding site 7 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:42.9
occ:1.00
 O B:HOH2232 2.6 34.8 1.0
O B:HOH2150 3.0 36.1 1.0
N B:GLY117 3.2 16.6 1.0
O B:HOH2051 3.2 47.7 1.0
CA B:GLY115 3.4 19.5 1.0
C B:GLY115 3.5 19.3 1.0
NH2 B:ARG13 3.5 27.4 1.0
CA B:GLY117 3.6 14.7 1.0
O B:HOH2153 3.7 27.8 1.0
N B:LEU116 3.7 19.1 1.0
O B:GLY115 3.9 22.4 1.0
N B:GLY115 4.0 17.0 1.0
O1 B:PGO399 4.1 45.1 0.8
O B:HOH2231 4.2 48.9 1.0
CL B:CL401 4.2 34.9 1.0
C B:LEU116 4.3 17.6 1.0
OD2 B:ASP163 4.3 25.6 1.0
CZ B:ARG13 4.4 24.8 1.0
CA B:GLY299 4.5 25.0 1.0
NH1 B:ARG13 4.5 20.2 1.0
CA B:LEU116 4.5 18.3 1.0
C B:GLY117 4.7 15.7 1.0
O B:HOH2152 4.7 19.8 1.0
N B:SER118 4.9 17.9 1.0
N B:ALA300 4.9 24.4 1.0

Chlorine binding site 8 out of 10 in 4usk

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Chlorine binding site 8 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:32.6
occ:1.00
 NZ B:LYS296 3.1 23.4 1.0
CL B:CL405 3.2 32.8 0.8
N B:GLY19 3.2 16.5 1.0
O B:HOH2016 3.2 33.5 1.0
O B:HOH2012 3.3 38.1 1.0
C B:ALA17 3.5 17.3 1.0
N B:ALA17 3.6 17.1 1.0
CA B:ALA17 3.6 17.4 1.0
CE B:LYS296 3.6 19.9 1.0
CA B:GLY19 3.7 19.9 1.0
N B:GLY18 3.7 17.3 1.0
O B:ALA17 3.8 15.6 1.0
C B:GLY15 4.0 16.8 1.0
C B:LEU16 4.0 14.5 1.0
NZ B:LYS268 4.1 22.2 1.0
O B:GLY15 4.1 18.3 1.0
CA B:GLY15 4.2 16.8 1.0
O B:SER298 4.3 29.6 1.0
N B:LEU16 4.3 13.4 1.0
C B:GLY18 4.3 16.8 1.0
O B:LEU16 4.5 17.5 1.0
O B:HOH2296 4.5 34.5 1.0
CA B:GLY18 4.6 13.2 1.0
O B:HOH2290 4.7 31.3 1.0
C B:GLY19 4.7 18.7 1.0
O B:GLY19 4.7 22.0 1.0
CA B:LEU16 4.8 13.5 1.0
O B:HOH2291 5.0 39.1 1.0

Chlorine binding site 9 out of 10 in 4usk

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Chlorine binding site 9 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.6
occ:0.80
 OG1 B:THR106 3.0 17.1 1.0
OG1 B:THR60 3.1 28.2 1.0
O B:HOH2037 3.2 33.9 1.0
N B:THR60 3.4 33.9 1.0
O B:HOH2020 3.6 53.9 1.0
CB B:THR60 3.8 27.9 1.0
CE1 B:HIS83 3.9 16.2 1.0
CD1 B:LEU122 3.9 20.1 1.0
CB B:SER59 3.9 21.1 1.0
CB B:THR106 3.9 17.3 1.0
CA B:SER59 4.2 16.2 1.0
CA B:THR60 4.2 28.0 1.0
C B:SER59 4.3 24.7 1.0
CD2 B:LEU122 4.5 17.4 1.0
NE2 B:HIS83 4.6 17.7 1.0
CG B:LEU122 4.6 16.2 1.0
CG2 B:THR106 4.6 15.4 1.0
ND1 B:HIS83 4.9 16.2 1.0
CB B:LEU122 4.9 19.7 1.0
OG B:SER59 5.0 26.0 1.0
OD2 B:ASP61 5.0 41.7 0.5
O B:HOH2154 5.0 34.1 1.0

Chlorine binding site 10 out of 10 in 4usk

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Chlorine binding site 10 out of 10 in the Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Unravelling the B. Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:32.8
occ:0.80
 O B:HOH2296 2.8 34.5 1.0
O B:SER298 2.8 29.6 1.0
NE2 B:GLN162 3.1 24.6 1.0
CL B:CL403 3.2 32.6 1.0
O B:HOH2012 3.4 38.1 1.0
CA B:GLY299 3.7 25.0 1.0
O B:GLY299 3.8 24.2 1.0
CA B:GLY15 3.8 16.8 1.0
C B:GLY299 3.8 24.8 1.0
C B:SER298 3.9 25.8 1.0
CA B:GLY19 4.0 19.9 1.0
CD B:GLN162 4.2 34.7 1.0
NH2 B:ARG13 4.2 27.4 1.0
NZ B:LYS268 4.2 22.2 1.0
N B:GLY299 4.3 19.7 1.0
OE1 B:GLN162 4.4 35.0 1.0
O2 B:PGO399 4.4 37.1 0.8
CZ B:ARG13 4.5 24.8 1.0
NZ B:LYS296 4.5 23.4 1.0
C B:GLY15 4.6 16.8 1.0
N B:GLY19 4.6 16.5 1.0
C2 B:PGO399 4.6 51.0 0.8
N B:ALA300 4.7 24.4 1.0
N B:GLY15 4.7 16.8 1.0
NH1 B:ARG13 4.7 20.2 1.0
O B:GLY15 4.9 18.3 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: Fri Jul 26 02:27:05 2024

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