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Chlorine in PDB 5mhi: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine

Enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine:
2.7.11.11;

Protein crystallography data

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine, PDB code: 5mhi 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) 45.48 / 1.49
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.341, 72.594, 108.646, 90.00, 90.00, 90.00
R / Rfree (%) 14.7 / 16.5

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 (5-Chloro-2-Methoxyphenyl)Methanamine (pdb code 5mhi). 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 (5-Chloro-2-Methoxyphenyl)Methanamine, PDB code: 5mhi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5mhi

Go back to Chlorine Binding Sites List in 5mhi
Chlorine binding site 1 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine


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 (5-Chloro-2-Methoxyphenyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:45.6
occ:1.00
 CL A:7N9402 0.0 45.6 1.0
C4 A:7N9402 1.7 47.6 1.0
C5 A:7N9402 2.7 48.2 1.0
C3 A:7N9402 2.7 48.3 1.0
H8 A:7N9402 2.8 57.8 1.0
H7 A:7N9402 2.8 57.9 1.0
O A:GLU121 2.9 23.0 1.0
HB3 A:ALA70 3.0 27.6 1.0
HG23 A:VAL123 3.0 27.8 1.0
H A:VAL123 3.1 26.6 1.0
HB2 A:ALA70 3.1 27.6 1.0
HD11 A:LEU173 3.2 28.6 0.5
HA A:TYR122 3.3 25.5 1.0
HD22 A:LEU173 3.3 30.9 0.5
HD13 A:LEU173 3.3 28.6 0.5
HD12 A:LEU173 3.3 28.6 0.5
CB A:ALA70 3.4 23.0 1.0
CD1 A:LEU173 3.4 23.8 0.5
HG21 A:VAL104 3.5 30.8 1.0
HG21 A:THR183 3.6 29.4 0.5
HB1 A:ALA70 3.7 27.6 1.0
HD23 A:LEU173 3.7 30.9 0.5
HB A:VAL123 3.7 27.5 1.0
N A:VAL123 3.8 22.2 1.0
CD2 A:LEU173 3.8 25.8 0.5
CG2 A:VAL123 3.8 23.2 1.0
HD21 A:LEU173 3.9 30.9 0.5
C2 A:7N9402 4.0 47.0 1.0
C6 A:7N9402 4.0 46.4 1.0
HG21 A:THR183 4.0 31.6 0.5
HG21 A:VAL123 4.0 27.8 1.0
C A:GLU121 4.1 21.9 1.0
HB2 A:MET120 4.1 29.9 0.6
HD1 A:TYR122 4.1 27.1 1.0
CA A:TYR122 4.1 21.3 1.0
HG22 A:THR183 4.1 29.4 0.5
CB A:VAL123 4.2 22.9 1.0
HG23 A:VAL104 4.2 30.8 1.0
HB2 A:MET120 4.3 34.4 0.4
HB3 A:MET120 4.3 29.9 0.6
CG2 A:VAL104 4.3 25.6 1.0
HG3 A:MET120 4.3 40.4 0.4
CG2 A:THR183 4.3 24.5 0.5
C A:TYR122 4.4 22.3 1.0
C1 A:7N9402 4.5 47.9 1.0
N A:TYR122 4.6 22.1 1.0
HG23 A:THR183 4.6 31.6 0.5
CA A:VAL123 4.6 21.7 1.0
HG22 A:VAL123 4.6 27.8 1.0
CB A:MET120 4.7 24.9 0.6
OG1 A:THR183 4.7 32.6 0.5
H A:ALA70 4.7 29.4 1.0
SD A:MET120 4.7 28.2 0.6
CG2 A:THR183 4.7 26.4 0.5
HE2 A:MET120 4.8 34.6 0.6
HG22 A:VAL104 4.8 30.8 1.0
H6 A:7N9402 4.8 56.4 1.0
HG23 A:THR183 4.8 29.4 0.5
CA A:ALA70 4.9 23.3 1.0
HG2 A:MET120 4.9 40.4 0.4
CG A:LEU173 4.9 20.9 0.5
CG A:MET120 4.9 33.7 0.4
CD1 A:TYR122 5.0 22.6 1.0

Chlorine binding site 2 out of 2 in 5mhi

Go back to Chlorine Binding Sites List in 5mhi
Chlorine binding site 2 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule (5-Chloro-2-Methoxyphenyl)Methanamine


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 (5-Chloro-2-Methoxyphenyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:47.8
occ:1.00
 CL A:7N9403 0.0 47.8 1.0
C4 A:7N9403 1.7 48.9 1.0
C5 A:7N9403 2.7 50.0 1.0
C3 A:7N9403 2.7 48.6 1.0
HB3 A:ARG137 3.2 19.2 1.0
HD3 A:ARG137 3.3 23.4 1.0
HA3 A:GLY136 3.3 19.5 1.0
HA3 A:GLY234 3.4 18.1 1.0
C A:GLY136 3.5 15.5 1.0
HH11 A:ARG137 3.6 35.8 1.0
O A:ALA233 3.6 15.7 1.0
HA2 A:GLY136 3.7 19.5 1.0
CA A:GLY136 3.7 16.2 1.0
O A:GLY136 3.8 16.7 1.0
HG2 A:ARG137 3.8 21.1 1.0
N A:ARG137 3.9 16.8 1.0
C2 A:7N9403 4.0 50.3 1.0
C6 A:7N9403 4.0 51.5 1.0
CB A:ARG137 4.0 16.0 1.0
CD A:ARG137 4.1 19.5 1.0
H A:ARG137 4.1 20.1 1.0
CG A:ARG137 4.2 17.6 1.0
NH1 A:ARG137 4.3 29.9 1.0
O A:HOH630 4.4 20.8 1.0
CA A:GLY234 4.4 15.1 1.0
C1 A:7N9403 4.5 51.7 1.0
CA A:ARG137 4.6 15.6 1.0
C A:ALA233 4.6 14.2 1.0
HD2 A:ARG137 4.7 23.4 1.0
HH12 A:ARG137 4.7 35.8 1.0
HA2 A:GLY234 4.7 18.1 1.0
HB2 A:ARG137 4.8 19.2 1.0
HD2 A:TYR235 4.9 21.1 1.0
N A:GLY234 4.9 14.2 1.0
NE A:ARG137 4.9 22.1 1.0
HA A:ARG137 4.9 18.7 1.0

Reference:

C.Siefker, A.Heine, G.Klebe. A Crystallographic Fragment Study with Camp-Dependent Protein Kinase A To Be Published.
Page generated: Sat Dec 12 12:06:16 2020

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