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Chlorine in PDB 6btw: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor, PDB code: 6btw was solved by R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.M.Elkins, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.576, 97.562, 193.284, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.5

Other elements in 6btw:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor (pdb code 6btw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor, PDB code: 6btw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 6btw

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Chlorine binding site 1 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


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 the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:62.4
occ:1.00
 NH2 A:ARG148 3.1 40.6 1.0
NE2 A:HIS258 3.1 29.9 1.0
NH1 A:ARG148 3.8 35.9 1.0
O A:HOH541 3.8 39.2 1.0
CE1 A:HIS258 3.9 30.7 1.0
CZ A:ARG148 3.9 35.1 1.0
CD2 A:HIS258 4.1 29.8 1.0
O A:HOH591 4.8 46.0 1.0

Chlorine binding site 2 out of 9 in 6btw

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Chlorine binding site 2 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


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 the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:65.6
occ:1.00
 NE2 A:HIS171 2.9 24.1 1.0
O A:HOH543 3.3 34.1 1.0
NE2 A:GLN95 3.5 24.1 1.0
CG A:GLN95 3.6 28.7 1.0
CD2 A:HIS171 3.7 23.9 1.0
CE1 A:HIS171 4.0 25.5 1.0
CD A:GLN95 4.1 27.2 1.0
CB A:GLN95 4.9 28.0 1.0
CG A:HIS171 4.9 22.3 1.0

Chlorine binding site 3 out of 9 in 6btw

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Chlorine binding site 3 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


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 the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:63.3
occ:1.00
 NZ B:LYS85 3.8 63.8 1.0
NH1 B:ARG203 4.1 31.2 1.0
CE B:LYS85 4.2 58.7 1.0
CD B:ARG203 4.2 26.9 1.0
O B:HOH636 4.9 23.3 1.0
CB B:ARG203 5.0 22.9 1.0

Chlorine binding site 4 out of 9 in 6btw

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Chlorine binding site 4 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


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 the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:58.4
occ:1.00
 O B:HOH589 3.6 38.0 1.0
NE2 B:HIS171 3.7 21.5 1.0
CG B:GLN95 3.8 32.2 1.0
NE2 B:GLN95 3.9 32.8 1.0
CE B:LYS98 4.0 62.4 1.0
NZ B:LYS98 4.1 64.4 1.0
CD2 B:HIS171 4.2 22.9 1.0
CB B:GLN95 4.3 31.5 1.0
CD B:GLN95 4.4 33.4 1.0
CA B:GLN95 4.7 29.7 1.0
CE1 B:HIS171 4.8 21.6 1.0

Chlorine binding site 5 out of 9 in 6btw

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Chlorine binding site 5 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


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 the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:58.7
occ:1.00
 NE2 B:HIS258 3.3 34.8 1.0
NH2 B:ARG148 3.3 35.8 1.0
NH1 B:ARG148 3.8 30.6 1.0
CZ B:ARG148 4.1 33.1 1.0
CE1 B:HIS258 4.1 37.7 1.0
CD2 B:HIS258 4.2 33.0 1.0

Chlorine binding site 6 out of 9 in 6btw

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Chlorine binding site 6 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:66.6
occ:1.00
 NE2 C:HIS258 3.3 32.8 1.0
NH2 C:ARG148 3.5 35.3 1.0
NH1 C:ARG148 3.8 34.3 1.0
CE1 C:HIS258 3.9 35.0 1.0
O C:HOH623 4.0 39.4 1.0
CZ C:ARG148 4.1 33.6 1.0
CD2 C:HIS258 4.4 32.8 1.0

Chlorine binding site 7 out of 9 in 6btw

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Chlorine binding site 7 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:48.2
occ:1.00
 O D:HOH583 3.6 42.9 1.0
NE2 D:HIS171 3.7 20.7 1.0
CG D:GLN95 3.8 23.3 1.0
O D:HOH717 3.9 43.8 1.0
CE D:LYS98 4.0 57.9 1.0
NE2 D:GLN95 4.1 20.9 1.0
NZ D:LYS98 4.3 63.2 1.0
CD2 D:HIS171 4.3 20.8 1.0
CB D:GLN95 4.4 23.5 1.0
CD D:GLN95 4.5 23.6 1.0
CA D:GLN95 4.7 24.6 1.0
CE1 D:HIS171 4.8 21.0 1.0
O D:HOH725 5.0 51.5 1.0

Chlorine binding site 8 out of 9 in 6btw

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Chlorine binding site 8 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:50.8
occ:1.00
 NE2 D:HIS258 3.3 31.1 1.0
NH2 D:ARG148 3.4 28.1 1.0
NH1 D:ARG148 3.9 27.1 1.0
CE1 D:HIS258 4.1 33.6 1.0
O D:HOH588 4.1 32.2 1.0
CZ D:ARG148 4.1 28.9 1.0
CD2 D:HIS258 4.4 28.6 1.0
O D:HOH535 4.6 42.6 1.0

Chlorine binding site 9 out of 9 in 6btw

Go back to Chlorine Binding Sites List in 6btw
Chlorine binding site 9 out of 9 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:72.4
occ:1.00
 NZ D:LYS85 4.3 51.5 1.0
NH1 D:ARG203 4.7 29.6 1.0
CD D:LYS85 4.7 41.0 1.0
CE D:LYS85 4.7 46.5 1.0
O D:HOH675 4.8 52.5 1.0
CD D:ARG203 4.9 24.1 1.0
O D:HOH642 5.0 17.2 1.0

Reference:

R.M.Counago, C.V.Dos Reis, G.P.De Souza, H.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.M.Elkins, Structural Genomics Consortium (Sgc). Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor To Be Published.
Page generated: Fri Jul 26 23:05:28 2024

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