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Chlorine in PDB 5n1o: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One

Enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One:
2.7.11.11;

Protein crystallography data

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One, PDB code: 5n1o was solved by C.Siefker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.65 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.081, 71.904, 108.946, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 19.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One (pdb code 5n1o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One, PDB code: 5n1o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5n1o

Go back to Chlorine Binding Sites List in 5n1o
Chlorine binding site 1 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:39.4
occ:0.75
 CL1 A:8GB402 0.0 39.4 0.8
C4 A:8GB402 1.8 36.4 0.8
HG1 A:THR183 2.4 37.0 0.4
C5 A:8GB402 2.7 37.1 0.8
C3 A:8GB402 2.7 33.9 0.8
OG1 A:THR183 2.8 30.9 0.4
H4 A:8GB402 2.8 44.5 0.8
H3 A:8GB402 2.9 40.7 0.8
HE1 A:MET120 2.9 51.4 1.0
HB A:THR183 3.0 35.9 0.6
HG21 A:VAL57 3.1 38.9 1.0
H A:ASP184 3.3 40.3 0.6
H A:ASP184 3.4 40.3 0.4
HG23 A:THR183 3.5 35.8 0.4
HG21 A:THR183 3.6 35.8 0.4
HD2 A:LYS72 3.7 45.9 1.0
HB2 A:ASP184 3.8 46.7 1.0
CB A:THR183 3.8 29.9 0.6
CG2 A:THR183 3.8 29.9 0.4
CE A:MET120 3.8 42.8 1.0
CB A:THR183 3.9 29.6 0.4
OG1 A:THR183 3.9 29.7 0.6
N A:ASP184 3.9 33.5 1.0
CG2 A:VAL57 4.0 32.5 1.0
HA A:ASP184 4.0 41.4 1.0
HG22 A:VAL57 4.0 38.9 1.0
C6 A:8GB402 4.0 40.5 0.8
C2 A:8GB402 4.0 33.1 0.8
O A:HOH638 4.1 60.1 1.0
HG11 A:VAL57 4.1 37.4 1.0
O A:HOH521 4.1 45.1 1.0
SD A:MET120 4.2 40.5 1.0
HB2 A:LYS72 4.3 41.0 1.0
CA A:ASP184 4.3 34.5 1.0
HE2 A:MET120 4.4 51.4 1.0
HZ2 A:LYS72 4.4 49.8 1.0
HE3 A:MET120 4.4 51.4 1.0
CB A:ASP184 4.4 38.9 1.0
HG21 A:THR183 4.5 36.3 0.6
HB A:THR183 4.5 35.6 0.4
HG23 A:VAL57 4.5 38.9 1.0
C7 A:8GB402 4.5 36.5 0.8
C A:THR183 4.7 30.1 0.4
CG2 A:THR183 4.7 30.2 0.6
CD A:LYS72 4.7 38.3 1.0
H1 A:8GB402 4.7 33.7 0.8
HG1 A:THR183 4.7 35.7 0.6
C A:THR183 4.8 30.1 0.6
HG22 A:THR183 4.8 35.8 0.4
CG1 A:VAL57 4.8 31.2 1.0
CA A:THR183 4.8 30.4 0.6
HG13 A:VAL57 4.8 37.4 1.0
CA A:THR183 4.8 30.2 0.4
HA A:THR183 4.9 36.5 0.6
HG22 A:THR183 4.9 36.3 0.6
CB A:VAL57 4.9 31.8 1.0
CG A:ASP184 5.0 45.3 1.0

Chlorine binding site 2 out of 2 in 5n1o

Go back to Chlorine Binding Sites List in 5n1o
Chlorine binding site 2 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Chloro-4-(Chloromethyl)-5- Hydroxyphenyl)Ethan-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:59.8
occ:0.75
 CL A:8GB402 0.0 59.8 0.8
C8 A:8GB402 1.8 50.4 0.8
H7 A:8GB402 2.4 60.5 0.8
H6 A:8GB402 2.4 60.5 0.8
OE2 A:GLU127 2.5 28.8 1.0
C6 A:8GB402 2.7 40.5 0.8
H4 A:8GB402 2.9 44.5 0.8
O A:HOH638 3.1 60.1 1.0
C5 A:8GB402 3.1 37.1 0.8
HG2 A:GLU127 3.1 31.8 1.0
HD11 A:LEU173 3.2 49.1 1.0
CD A:GLU127 3.4 27.4 1.0
CG A:GLU127 3.6 26.4 1.0
HG3 A:GLU127 3.6 31.8 1.0
HD21 A:LEU173 3.7 51.7 1.0
O A:HOH533 3.7 35.8 1.0
C7 A:8GB402 3.8 36.5 0.8
HE1 A:PHE327 3.9 39.3 1.0
O A:GLU170 3.9 23.6 1.0
CD1 A:LEU173 4.2 40.9 1.0
O A:HOH530 4.2 31.5 1.0
HA3 A:GLY50 4.2 38.8 1.0
O1 A:8GB402 4.2 36.8 0.8
HG21 A:THR183 4.3 35.8 0.4
H5 A:8GB402 4.3 44.2 0.8
C4 A:8GB402 4.4 36.4 0.8
HD13 A:LEU173 4.5 49.1 1.0
OE1 A:GLU127 4.6 26.9 1.0
CD2 A:LEU173 4.6 43.1 1.0
O A:LEU49 4.6 33.5 1.0
HD12 A:LEU173 4.6 49.1 1.0
CE1 A:PHE327 4.7 32.8 1.0
HG A:LEU173 4.8 46.9 1.0
HD1 A:PHE327 4.8 39.2 1.0
CG A:LEU173 4.8 39.1 1.0
C2 A:8GB402 4.9 33.1 0.8
HD22 A:LEU173 4.9 51.7 1.0
CB A:GLU127 5.0 25.2 1.0

Reference:

C.Siefker, A.Heine, G.Klebe. A Crystallographic Fragment Study with Camp-Dependent Protein Kinase A To Be Published.
Page generated: Fri Jul 26 13:09:56 2024

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