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

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-Pteridinone Inhibitor, PDB code: 6cfm 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) 20.00 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.618, 96.839, 192.318, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.5

Other elements in 6cfm:

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

Chlorine binding site 1 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 1 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:64.2
occ:1.00
 N A:ASN122 4.1 46.2 1.0
CA A:LYS121 4.3 43.1 1.0
O A:ASP120 4.4 47.3 1.0
CG A:LYS121 4.5 41.3 1.0
C A:LYS121 4.7 43.4 1.0
OD1 A:ASN122 4.9 48.6 1.0
CB A:LYS121 4.9 42.6 1.0

Chlorine binding site 2 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 2 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:59.3
occ:1.00
 NE2 B:GLN95 3.5 40.0 1.0
CG B:GLN95 3.7 42.7 1.0
NE2 B:HIS171 3.8 37.5 1.0
CD B:GLN95 4.1 42.0 1.0
CB B:GLN95 4.2 43.5 1.0
CD2 B:HIS171 4.3 37.2 1.0
CA B:GLN95 4.7 44.4 1.0
CE1 B:HIS171 4.9 36.9 1.0

Chlorine binding site 3 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 3 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:60.5
occ:1.00
 O B:HOH506 2.6 56.4 1.0
NZ B:LYS85 3.2 62.6 1.0
NH2 B:ARG89 3.3 65.4 1.0
CE B:LYS85 4.2 59.5 1.0
CZ B:ARG89 4.5 64.4 1.0
CD B:LYS85 4.7 57.7 1.0
O B:HOH519 4.8 31.7 1.0
NH1 B:ARG89 4.9 67.3 1.0

Chlorine binding site 4 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 4 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:58.0
occ:1.00
 NH2 C:ARG148 3.4 49.6 1.0
NH1 C:ARG148 3.6 47.8 1.0
NE2 C:HIS258 3.7 45.7 1.0
CZ C:ARG148 4.0 48.2 1.0
CE1 C:HIS258 4.2 44.9 1.0
CD2 C:HIS258 4.7 44.0 1.0

Chlorine binding site 5 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 5 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:41.9
occ:1.00
 N D:ARG151 4.0 36.0 1.0
CA D:SER150 4.1 32.5 1.0
CB D:SER150 4.1 31.5 1.0
C D:SER150 4.6 33.9 1.0
CB D:ARG151 4.7 41.9 1.0

Chlorine binding site 6 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 6 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:47.6
occ:1.00
 NE2 D:HIS171 3.7 34.4 1.0
NE2 D:GLN95 3.9 31.4 1.0
CG D:GLN95 4.0 34.4 1.0
CD2 D:HIS171 4.3 33.9 1.0
CD D:GLN95 4.5 33.8 1.0
CB D:GLN95 4.5 33.8 1.0
CE1 D:HIS171 4.7 35.0 1.0
CA D:GLN95 4.8 35.5 1.0

Chlorine binding site 7 out of 7 in 6cfm

Go back to Chlorine Binding Sites List in 6cfm
Chlorine binding site 7 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:58.7
occ:1.00
 OH D:TYR311 2.9 21.3 1.0
O D:PRO238 3.1 27.3 1.0
CB D:TYR204 3.5 26.0 1.0
CZ D:TYR311 3.6 22.2 1.0
CB D:LYS211 3.6 36.9 1.0
CE1 D:HIS210 3.7 32.3 1.0
CG D:LYS211 3.7 39.7 1.0
CE2 D:TYR202 3.7 30.9 1.0
O D:ALA237 3.8 27.4 1.0
C D:PRO238 3.8 27.4 1.0
CB D:SER239 3.9 26.1 1.0
CB D:ALA237 4.0 29.7 1.0
CA D:TYR204 4.0 28.0 1.0
CA D:SER239 4.1 26.1 1.0
C D:ALA237 4.1 28.9 1.0
CD2 D:TYR202 4.1 29.5 1.0
CE2 D:TYR311 4.2 22.6 1.0
N D:SER239 4.2 26.9 1.0
ND1 D:HIS210 4.2 31.6 1.0
O D:TYR204 4.3 32.0 1.0
CE1 D:TYR311 4.4 22.5 1.0
O D:LYS211 4.4 31.4 1.0
N D:PRO238 4.6 27.6 1.0
NE2 D:HIS210 4.6 32.0 1.0
CA D:LYS211 4.7 34.4 1.0
C D:TYR204 4.7 29.6 1.0
CG D:TYR204 4.7 23.7 1.0
CA D:ALA237 4.7 29.4 1.0
CA D:PRO238 4.8 27.4 1.0
CD2 D:TYR204 4.8 23.6 1.0
C D:LYS211 4.8 33.3 1.0
CZ D:TYR202 4.9 32.1 1.0
N D:LYS211 4.9 33.0 1.0
O D:HOH504 4.9 33.9 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 Propynyl-Pteridinone Inhibitor To Be Published.
Page generated: Fri Jul 26 23:29:33 2024

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