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Chlorine in PDB 6dd4: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor, PDB code: 6dd4 was solved by C.V.Dos Reis, A.S.Santiago, G.P.De Souza, R.M.Counago, 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) 33.96 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.596, 96.168, 191.871, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.6

Other elements in 6dd4:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor (pdb code 6dd4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor, PDB code: 6dd4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6dd4

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Chlorine binding site 1 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:55.0
occ:1.00
 O A:ILE178 2.7 34.4 1.0
OD1 A:ASP177 2.8 35.9 1.0
O A:HOH542 2.8 31.3 1.0
C A:ASP177 3.3 33.5 1.0
CA A:ASP177 3.4 33.7 1.0
CB A:PHE227 3.5 33.0 1.0
C A:ILE178 3.5 33.6 1.0
N A:ILE178 3.6 32.6 1.0
O A:ASP177 3.6 36.3 1.0
CB A:THR224 3.7 36.2 1.0
CG A:ASP177 3.8 35.8 1.0
CG2 A:ILE246 3.9 30.7 1.0
CD2 A:PHE227 3.9 34.5 1.0
OG1 A:THR224 3.9 35.4 1.0
CG A:LYS179 4.0 34.5 1.0
CB A:LYS179 4.0 34.1 1.0
CD A:LYS179 4.1 35.6 1.0
CG A:PHE227 4.1 33.5 1.0
N A:THR224 4.2 35.8 1.0
CB A:ASP177 4.2 33.7 1.0
CA A:ILE178 4.2 33.1 1.0
N A:LYS179 4.4 33.6 1.0
N A:ASP177 4.5 33.7 1.0
CA A:THR224 4.5 36.1 1.0
O A:THR224 4.5 34.2 1.0
O A:GLY176 4.6 33.0 1.0
CA A:LYS179 4.7 34.1 1.0
CG2 A:THR224 4.7 36.6 1.0
CA A:PHE227 4.7 33.0 1.0
C A:PHE227 4.8 32.4 1.0
OD2 A:ASP177 4.8 37.2 1.0
CE A:LYS179 4.9 35.5 1.0
N A:THR228 5.0 31.6 1.0
C A:GLY176 5.0 32.8 1.0

Chlorine binding site 2 out of 8 in 6dd4

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Chlorine binding site 2 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:59.4
occ:1.00
 O A:GLU313 2.9 40.4 1.0
O A:HOH514 2.9 30.6 1.0
O A:TYR311 3.0 37.9 1.0
O A:ASP310 3.0 38.8 1.0
N A:ARG241 3.1 32.6 1.0
CB A:ARG241 3.5 32.5 1.0
C A:TYR311 3.5 39.9 1.0
N A:GLU313 3.6 43.7 1.0
OG A:SER239 3.7 34.4 1.0
CG A:ARG241 3.8 32.5 1.0
CA A:ARG241 3.8 32.1 1.0
CB A:ARG240 3.9 32.7 1.0
C A:GLU313 3.9 43.1 1.0
N A:ARG240 4.0 31.0 1.0
C A:ARG240 4.1 31.9 1.0
C A:ASP310 4.2 40.4 1.0
CA A:ARG240 4.2 31.4 1.0
C A:THR312 4.2 43.6 1.0
N A:THR312 4.2 41.6 1.0
CA A:GLU313 4.2 43.9 1.0
CA A:TYR311 4.3 39.3 1.0
CD A:ARG241 4.4 33.2 1.0
CA A:THR312 4.5 42.4 1.0
CB A:GLU313 4.5 44.5 1.0
CB A:SER239 4.6 33.5 1.0
NE A:ARG240 4.6 34.4 1.0
CB A:LEU309 4.7 39.4 1.0
N A:TYR311 4.7 39.7 1.0
CG A:ARG240 4.9 32.5 1.0
C A:SER239 4.9 30.4 1.0
O A:THR312 4.9 44.6 1.0
CD1 A:LEU309 5.0 38.6 1.0

Chlorine binding site 3 out of 8 in 6dd4

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Chlorine binding site 3 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:65.1
occ:1.00
 O A:PRO238 2.9 33.7 1.0
OH A:TYR311 2.9 36.8 1.0
CB A:LYS211 3.5 47.0 1.0
CZ A:TYR311 3.6 37.6 1.0
CB A:TYR204 3.6 35.9 1.0
C A:PRO238 3.7 34.0 1.0
CB A:SER239 3.7 33.5 1.0
CE2 A:TYR202 3.8 39.3 1.0
CE1 A:HIS210 3.8 38.9 1.0
O A:ALA237 3.9 37.4 1.0
CB A:ALA237 4.0 37.4 1.0
CE2 A:TYR311 4.0 38.9 1.0
CA A:SER239 4.0 32.0 1.0
CG A:LYS211 4.1 49.8 1.0
N A:SER239 4.1 32.9 1.0
C A:ALA237 4.1 35.8 1.0
CA A:TYR204 4.2 37.3 1.0
ND1 A:HIS210 4.2 40.1 1.0
O A:LYS211 4.4 45.6 1.0
CD2 A:TYR202 4.4 37.8 1.0
O A:TYR204 4.4 40.1 1.0
CE1 A:TYR311 4.4 36.5 1.0
N A:PRO238 4.6 34.8 1.0
CA A:LYS211 4.6 46.7 1.0
CA A:PRO238 4.7 34.3 1.0
CG A:TYR204 4.7 35.9 1.0
N A:LYS211 4.7 44.6 1.0
CA A:ALA237 4.7 36.6 1.0
C A:LYS211 4.8 46.5 1.0
NE2 A:HIS210 4.8 38.4 1.0
C A:TYR204 4.8 39.1 1.0
CZ A:TYR202 4.8 39.8 1.0
CD2 A:TYR204 4.9 36.5 1.0
OH A:TYR202 4.9 40.6 1.0
OG A:SER239 5.0 34.4 1.0

Chlorine binding site 4 out of 8 in 6dd4

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Chlorine binding site 4 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:67.2
occ:1.00
 NE2 A:HIS258 3.3 47.0 1.0
NH2 A:ARG148 3.6 51.5 1.0
CE1 A:HIS258 3.9 46.4 1.0
NH1 A:ARG148 4.0 50.1 1.0
CZ A:ARG148 4.3 50.1 1.0
CD2 A:HIS258 4.5 45.0 1.0

Chlorine binding site 5 out of 8 in 6dd4

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:72.0
occ:1.00
 NE2 A:HIS171 3.2 41.0 1.0
NE2 A:GLN95 3.8 38.9 1.0
CD2 A:HIS171 3.9 40.5 1.0
CG A:GLN95 4.0 40.4 1.0
CE1 A:HIS171 4.3 41.2 1.0
CD A:GLN95 4.4 39.1 1.0

Chlorine binding site 6 out of 8 in 6dd4

Go back to Chlorine Binding Sites List in 6dd4
Chlorine binding site 6 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:55.2
occ:1.00
 N C:ALA292 4.3 58.3 1.0
CB C:ALA292 4.4 60.7 1.0
CA C:ALA292 5.0 59.9 1.0

Chlorine binding site 7 out of 8 in 6dd4

Go back to Chlorine Binding Sites List in 6dd4
Chlorine binding site 7 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:77.2
occ:1.00
 CG2 C:ILE28 4.4 49.8 1.0
ND2 C:ASN57 4.7 49.8 1.0
OG1 C:THR30 4.8 47.9 1.0
CB C:ALA36 5.0 43.0 1.0

Chlorine binding site 8 out of 8 in 6dd4

Go back to Chlorine Binding Sites List in 6dd4
Chlorine binding site 8 out of 8 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine 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 N,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:71.3
occ:1.00
 OG1 D:THR224 3.2 32.8 1.0
OD2 D:ASP177 3.3 33.3 1.0
NZ D:LYS179 4.0 35.3 1.0
O D:GLY223 4.0 35.3 1.0
CG D:ASP177 4.0 31.6 1.0
C D:GLY223 4.1 34.4 1.0
OD1 D:ASP177 4.2 31.0 1.0
N D:THR224 4.2 32.7 1.0
CA D:THR224 4.3 33.2 1.0
CB D:THR224 4.4 33.1 1.0
CD1 D:LEU200 4.4 41.1 1.0
O D:HOH532 4.7 39.0 1.0
CE D:LYS179 4.8 33.9 1.0
CA D:GLY223 4.8 34.4 1.0

Reference:

C.V.Dos Reis, A.S.Santiago, 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. Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N-Dipropyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Sat Jul 27 21:29:09 2024

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