Atomistry » Chlorine » PDB 6d3i-6ddg » 6dd4
Atomistry »
  Chlorine »
    PDB 6d3i-6ddg »
      6dd4 »

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

Go back to Chlorine Binding Sites List in 6dd4
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

Go back to Chlorine Binding Sites List in 6dd4
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

Go back to Chlorine Binding Sites List in 6dd4
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

Go back to Chlorine Binding Sites List in 6dd4
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

Go back to Chlorine Binding Sites List in 6dd4
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

Last articles

Cl in 3VFC
Cl in 3VFJ
Cl in 3VFK
Cl in 3VFA
Cl in 3VFB
Cl in 3VF5
Cl in 3VF7
Cl in 3VEG
Cl in 3VED
Cl in 3VEC
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy