Chlorine in PDB 8bi5: Crystal Structure of Human Choline Kinase A in Complex with UNC0737

Enzymatic activity of Crystal Structure of Human Choline Kinase A in Complex with UNC0737

All present enzymatic activity of Crystal Structure of Human Choline Kinase A in Complex with UNC0737:
2.7.1.32; 2.7.1.82;

Protein crystallography data

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0737, PDB code: 8bi5 was solved by L.Diaz-Saez, J.Ward, E.Kennedy, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.53 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.49, 131.49, 168.797, 90, 90, 90
R / Rfree (%) 18.7 / 21.3

Other elements in 8bi5:

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0737 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737 (pdb code 8bi5). 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 Human Choline Kinase A in Complex with UNC0737, PDB code: 8bi5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8bi5

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Chlorine binding site 1 out of 5 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:101.2
occ:1.00
 NZ A:LYS452 3.8 85.3 1.0
CB A:ASN288 3.9 73.2 1.0
C A:ASN288 4.1 68.2 1.0
O A:ASN288 4.2 64.7 1.0
O A:VAL457 4.2 92.0 1.0
CE A:LYS452 4.2 78.6 1.0
OE1 A:GLU285 4.3 82.2 1.0
CD2 A:LEU292 4.3 61.2 1.0
N A:LEU289 4.3 63.2 1.0
OH A:TYR448 4.3 60.6 1.0
CD A:LYS452 4.5 74.7 1.0
CG2 A:VAL457 4.5 75.2 1.0
CA A:LEU289 4.6 58.8 1.0
CA A:ASN288 4.7 65.7 1.0
CB A:LEU292 4.7 55.8 1.0
CG A:LYS452 4.7 69.2 1.0
CG A:ASN288 5.0 79.1 1.0
C A:VAL457 5.0 86.7 1.0
CB A:VAL457 5.0 76.2 1.0

Chlorine binding site 2 out of 5 in 8bi5

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Chlorine binding site 2 out of 5 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:88.5
occ:1.00
 O A:HOH616 3.4 55.0 1.0
O A:SER334 3.6 50.4 1.0
CB A:LEU179 4.0 50.5 1.0
CE2 A:PHE242 4.3 54.1 1.0
C A:LEU179 4.4 47.8 1.0
O A:PHE331 4.5 53.9 1.0
C A:SER334 4.5 47.3 1.0
N A:GLU180 4.5 48.1 1.0
O A:LEU179 4.5 46.8 1.0
SD A:MET183 4.5 63.5 1.0
CZ A:PHE242 4.6 55.2 1.0
O A:HOH759 4.6 57.1 1.0
CD2 A:PHE242 4.7 51.5 1.0
CB A:SER334 4.7 53.4 1.0
CD1 A:LEU179 4.8 55.5 1.0
CA A:GLU180 4.8 50.6 1.0
CA A:LEU179 4.8 48.8 1.0
CB A:MET183 4.9 47.5 1.0
CG A:MET183 4.9 54.9 1.0

Chlorine binding site 3 out of 5 in 8bi5

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Chlorine binding site 3 out of 5 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl511

b:75.9
occ:1.00
 NH1 B:ARG270 3.1 64.8 1.0
N B:THR266 3.3 60.9 1.0
NE B:ARG270 3.5 64.9 1.0
OG1 B:THR266 3.6 62.0 1.0
CD1 B:PHE265 3.7 47.7 1.0
N B:GLU267 3.8 64.6 1.0
CZ B:ARG270 3.8 64.6 1.0
CA B:PHE265 3.8 53.1 1.0
CB B:PHE265 3.9 48.7 1.0
C B:PHE265 4.1 55.1 1.0
CB B:GLU267 4.1 76.0 1.0
CG B:PHE265 4.3 48.8 1.0
CA B:THR266 4.3 64.1 1.0
CB B:THR266 4.5 65.3 1.0
C B:THR266 4.5 64.1 1.0
CA B:GLU267 4.6 68.5 1.0
CE1 B:PHE265 4.8 48.3 1.0
CD B:ARG270 4.8 60.3 1.0
CG2 B:THR266 5.0 66.0 1.0

Chlorine binding site 4 out of 5 in 8bi5

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Chlorine binding site 4 out of 5 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl512

b:82.2
occ:1.00
 O B:HOH728 3.4 64.4 1.0
NH2 B:ARG453 3.9 62.3 1.0
CD B:ARG453 4.4 67.0 1.0

Chlorine binding site 5 out of 5 in 8bi5

Go back to Chlorine Binding Sites List in 8bi5
Chlorine binding site 5 out of 5 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl513

b:87.8
occ:1.00
 O B:SER334 3.4 37.5 1.0
O B:HOH628 3.5 57.1 1.0
CB B:LEU179 4.0 52.4 1.0
CE2 B:PHE242 4.0 39.9 1.0
CZ B:PHE242 4.1 41.0 1.0
C B:LEU179 4.2 48.3 1.0
O B:LEU179 4.2 49.1 1.0
CD2 B:PHE242 4.4 39.8 1.0
N B:GLU180 4.4 49.7 1.0
SD B:MET183 4.4 75.2 1.0
C B:SER334 4.4 41.8 1.0
CB B:MET183 4.4 50.4 1.0
CG B:MET183 4.6 56.1 1.0
CE1 B:PHE242 4.6 40.5 1.0
CA B:LEU179 4.6 48.7 1.0
CA B:GLU180 4.6 51.1 0.5
CA B:GLU180 4.7 51.0 0.5
CG B:PHE242 4.8 37.7 1.0
O B:HOH762 4.9 56.7 1.0
O B:PHE331 4.9 51.8 1.0
CD1 B:LEU179 4.9 52.2 1.0
CD1 B:PHE242 4.9 39.3 1.0
CB B:SER334 4.9 43.4 1.0

Reference:

L.Diaz-Saez, E.Kennedy, F.Von Delf, S.Knapp, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber. Crystal Structure of Human Choline Kinase A in Complex with UNC0737 To Be Published.
Page generated: Tue Jul 30 07:13:58 2024

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