Chlorine in PDB 6csw: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor:
2.7.11.1;

Protein crystallography data

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

Resolution Low / High (Å) 34.80 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.830, 96.987, 191.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23.3

Other elements in 6csw:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor (pdb code 6csw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor, PDB code: 6csw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6csw

Go back to Chlorine Binding Sites List in 6csw
Chlorine binding site 1 out of 2 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl408

b:46.4
occ:1.00
OG C:SER239 2.7 20.8 1.0
OD2 C:ASP231 2.8 19.8 1.0
N C:SER239 2.8 19.7 1.0
N C:GLY242 3.1 19.2 1.0
CA C:SER239 3.3 19.6 1.0
CB C:SER239 3.4 20.6 1.0
C C:SER239 3.4 19.0 1.0
O C:SER239 3.4 18.4 1.0
CA C:GLY242 3.4 19.2 1.0
CG C:ARG241 3.6 20.8 1.0
CG C:ASP231 3.7 20.4 1.0
CB C:ASP231 3.8 20.1 1.0
C C:PRO238 4.0 20.0 1.0
CE1 C:TYR311 4.1 21.0 1.0
N C:ARG241 4.1 19.7 1.0
C C:ARG241 4.2 19.3 1.0
N C:ARG240 4.2 19.3 1.0
CD1 C:TYR311 4.3 21.2 1.0
CA C:PRO238 4.3 20.0 1.0
NE C:ARG241 4.4 22.2 1.0
O C:HOH538 4.4 17.2 1.0
CA C:ARG241 4.5 19.9 1.0
CB C:ARG241 4.6 20.6 1.0
CD C:ARG241 4.6 21.6 1.0
C C:ARG240 4.7 19.3 1.0
C C:GLY242 4.8 19.2 1.0
O C:ALA237 4.8 21.4 1.0
OD1 C:ASP231 4.8 21.4 1.0
OG C:SER229 4.9 19.9 1.0
O C:HOH578 4.9 21.3 1.0
O C:HOH504 5.0 20.3 1.0

Chlorine binding site 2 out of 2 in 6csw

Go back to Chlorine Binding Sites List in 6csw
Chlorine binding site 2 out of 2 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl416

b:68.2
occ:1.00
O3 D:GOL410 2.7 49.8 1.0
O D:HOH531 2.9 25.5 1.0
O D:TYR278 3.2 31.9 1.0
C3 D:GOL410 3.5 51.8 1.0
CA D:ARG279 3.5 30.8 1.0
CE D:MET303 3.6 24.5 1.0
CD2 D:LEU285 3.6 24.3 1.0
C D:TYR278 3.7 31.0 1.0
O2 D:GOL410 3.7 50.1 1.0
N D:ARG279 3.7 30.9 1.0
CG1 D:ILE282 3.8 28.0 1.0
C2 D:GOL410 3.9 52.1 1.0
CB D:ARG279 4.0 30.8 1.0
CD1 D:ILE282 4.5 27.6 1.0
CB D:MET303 4.6 24.2 1.0
CG D:ARG279 4.7 31.5 1.0
CB D:TYR278 4.7 30.2 1.0
C D:ARG279 4.7 31.7 1.0
CE1 D:TYR249 4.8 18.8 1.0
OH D:TYR249 4.8 18.4 1.0
CA D:TYR278 4.8 31.1 1.0
O D:LYS275 4.9 25.1 1.0
CG D:LEU285 4.9 25.8 1.0
CG D:MET303 4.9 24.3 1.0
O D:ARG279 5.0 31.3 1.0

Reference:

C.V.Dos Reis, G.P.De Souza, R.M.Counago, 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 N-Methyl-N-Propyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Sat Dec 12 12:51:19 2020

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