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Chlorine in PDB 6bu6: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine Inhibitor

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine Inhibitor, PDB code: 6bu6 was solved by R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.S.Santiago, 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) 19.98 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.215, 96.572, 193.056, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.3

Other elements in 6bu6:

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

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine Inhibitor (pdb code 6bu6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine Inhibitor, PDB code: 6bu6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 1 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:59.9
occ:1.00
 NE2 A:HIS258 3.2 29.1 1.0
NH2 A:ARG148 3.3 41.0 1.0
NH1 A:ARG148 3.8 38.2 1.0
O A:HOH599 3.9 36.4 1.0
CE1 A:HIS258 3.9 32.9 1.0
CZ A:ARG148 4.0 35.8 1.0
O A:HOH617 4.1 48.1 1.0
CD2 A:HIS258 4.2 29.2 1.0

Chlorine binding site 2 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 2 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:71.1
occ:1.00
 NE2 A:HIS171 3.3 27.7 1.0
NE2 A:GLN95 3.5 26.7 1.0
O A:HOH551 3.5 42.7 1.0
CG A:GLN95 3.7 32.2 1.0
CD2 A:HIS171 3.9 28.2 1.0
CD A:GLN95 4.2 29.7 1.0
CE1 A:HIS171 4.4 27.2 1.0
CB A:GLN95 4.9 31.9 1.0

Chlorine binding site 3 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 3 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:73.3
occ:1.00
 NH2 B:ARG89 3.2 76.7 1.0
NH1 B:ARG89 3.3 75.5 1.0
O B:HOH716 3.5 46.9 1.0
CZ B:ARG89 3.7 72.8 1.0
NZ B:LYS85 4.0 62.4 1.0
CE B:LYS85 4.2 58.3 1.0
NH1 B:ARG203 4.3 39.7 1.0
CD B:ARG203 4.5 33.2 1.0
O B:HOH653 4.6 54.7 1.0
NE B:ARG89 5.0 66.5 1.0
O B:HOH669 5.0 27.9 1.0

Chlorine binding site 4 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 4 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:59.9
occ:1.00
 NE2 B:HIS258 3.3 36.4 1.0
NH2 B:ARG148 3.5 37.2 1.0
O B:HOH584 3.7 44.7 1.0
NH1 B:ARG148 3.8 34.9 1.0
CE1 B:HIS258 4.0 41.0 1.0
CZ B:ARG148 4.2 33.9 1.0
CD2 B:HIS258 4.4 35.7 1.0

Chlorine binding site 5 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 5 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:66.9
occ:1.00
 NE2 C:HIS258 3.4 35.2 1.0
NH2 C:ARG148 3.6 39.9 1.0
NH1 C:ARG148 3.9 36.8 1.0
O C:HOH534 3.9 50.3 1.0
CE1 C:HIS258 4.1 38.9 1.0
O C:HOH634 4.1 49.5 1.0
CZ C:ARG148 4.2 36.3 1.0
CD2 C:HIS258 4.5 37.6 1.0

Chlorine binding site 6 out of 6 in 6bu6

Go back to Chlorine Binding Sites List in 6bu6
Chlorine binding site 6 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Bis- Difluorophenol-Aminopyridine 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 Bis- Difluorophenol-Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:70.5
occ:1.00
 NH2 D:ARG89 3.2 52.0 1.0
NH1 D:ARG89 3.3 41.8 1.0
NZ D:LYS85 3.5 50.7 1.0
CZ D:ARG89 3.7 46.0 1.0
CE D:LYS85 3.9 47.3 1.0
CD D:LYS85 4.5 39.9 1.0
O D:HOH638 4.8 20.9 1.0

Reference:

R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.S.Santiago, 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 Bis-Difluorophenol-Aminopyridine Inhibitor To Be Published.
Page generated: Sat Jul 12 12:06:01 2025

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