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Chlorine in PDB 4qfs: Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor

Enzymatic activity of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor

All present enzymatic activity of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor:
2.7.11.1; 2.7.11.26; 2.7.11.27; 2.7.11.31;

Protein crystallography data

The structure of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor, PDB code: 4qfs was solved by M.F.Calabrese, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.59 / 3.55
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 123.880, 123.880, 401.640, 90.00, 90.00, 120.00
R / Rfree (%) 22.6 / 26.9

Other elements in 4qfs:

The structure of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor (pdb code 4qfs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor, PDB code: 4qfs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4qfs

Go back to Chlorine Binding Sites List in 4qfs
Chlorine binding site 1 out of 5 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:69.4
occ:1.00
 N A:VAL24 3.2 63.2 1.0
H23 A:STU601 3.4 58.4 1.0
H263 A:STU601 3.4 59.2 1.0
CG2 A:VAL24 3.6 69.3 1.0
H283 A:STU601 3.8 67.5 1.0
N A:GLY25 4.0 73.6 1.0
CA A:GLY23 4.0 53.0 1.0
CA A:VAL24 4.0 66.0 1.0
C A:GLY23 4.1 62.1 1.0
C A:VAL24 4.3 76.5 1.0
CB A:VAL24 4.3 70.0 1.0
C26 A:STU601 4.3 58.7 1.0
H262 A:STU601 4.4 58.8 1.0
C23 A:STU601 4.5 58.0 1.0
H22 A:STU601 4.6 57.7 1.0
C28 A:STU601 4.7 66.6 1.0
H281 A:STU601 4.7 66.8 1.0
CA A:GLY25 4.9 74.7 1.0
O4 A:STU601 4.9 53.1 1.0
C22 A:STU601 5.0 58.3 1.0

Chlorine binding site 2 out of 5 in 4qfs

Go back to Chlorine Binding Sites List in 4qfs
Chlorine binding site 2 out of 5 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:0.0
occ:1.00
 NZ A:LYS41 3.9 0.9 1.0
NZ A:LYS34 4.1 0.5 1.0
CE A:LYS41 4.3 92.4 1.0
CE A:LYS34 4.6 99.3 1.0

Chlorine binding site 3 out of 5 in 4qfs

Go back to Chlorine Binding Sites List in 4qfs
Chlorine binding site 3 out of 5 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:50.7
occ:1.00
 O A:GLY210 4.0 56.6 1.0
CG2 A:ILE105 4.2 46.4 1.0
CD1 A:PHE102 4.3 48.8 1.0
CE1 A:PHE102 4.3 52.0 1.0
C A:GLY210 4.3 56.4 1.0
CB A:ILE105 4.4 46.2 1.0
CB A:ALA206 4.6 47.7 1.0
CD2 A:LEU212 4.6 54.5 1.0
N A:THR211 4.7 52.2 1.0
CA A:GLY210 4.9 51.7 1.0
CA A:THR211 4.9 51.5 1.0
CD1 A:ILE105 5.0 62.2 1.0

Chlorine binding site 4 out of 5 in 4qfs

Go back to Chlorine Binding Sites List in 4qfs
Chlorine binding site 4 out of 5 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:56.8
occ:1.00
 OG A:SER97 3.1 67.1 1.0
N A:ALA149 3.5 66.8 1.0
N A:SER97 3.5 54.6 1.0
CB A:ASP148 3.8 61.9 1.0
CB A:SER97 3.9 59.3 1.0
CA A:ASP148 4.0 59.4 1.0
CA A:VAL96 4.1 54.3 1.0
CB A:ALA149 4.1 70.9 1.0
O A:TYR95 4.1 64.7 1.0
C A:ASP148 4.3 67.2 1.0
C A:VAL96 4.3 57.7 1.0
CA A:SER97 4.3 54.4 1.0
CA A:ALA149 4.4 68.5 1.0
CB A:VAL96 4.7 56.2 1.0
CG1 A:VAL96 4.7 56.2 1.0
CG A:ASP148 4.9 69.5 1.0
C A:TYR95 5.0 62.2 1.0

Chlorine binding site 5 out of 5 in 4qfs

Go back to Chlorine Binding Sites List in 4qfs
Chlorine binding site 5 out of 5 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:89.7
occ:1.00
 OD1 B:ASP136 3.3 81.0 1.0
O B:THR85 3.3 67.2 1.0
N B:THR85 3.7 57.7 1.0
CG B:ASP136 3.8 81.6 1.0
CZ3 B:TRP84 4.1 57.8 1.0
CE3 B:TRP84 4.1 55.5 1.0
OD2 B:ASP136 4.2 92.7 1.0
C B:THR85 4.2 64.9 1.0
CH2 B:TRP84 4.2 58.8 1.0
CA B:THR85 4.2 57.6 1.0
CB B:THR85 4.3 61.5 1.0
CD2 B:TRP84 4.3 53.7 1.0
CZ2 B:TRP84 4.4 57.7 1.0
CE2 B:TRP84 4.5 57.7 1.0
OG1 B:THR85 4.6 65.6 1.0
CB B:ASP136 4.8 66.2 1.0
C B:TRP84 4.8 60.9 1.0
CD B:PRO137 4.8 64.6 1.0
CA B:ASP136 5.0 64.5 1.0
CA B:TRP84 5.0 55.0 1.0
OG B:SER138 5.0 76.7 1.0

Reference:

M.F.Calabrese, F.Rajamohan, M.S.Harris, N.L.Caspers, R.Magyar, J.M.Withka, H.Wang, K.A.Borzilleri, P.V.Sahasrabudhe, L.R.Hoth, K.F.Geoghegan, S.Han, J.Brown, T.A.Subashi, A.R.Reyes, R.K.Frisbie, J.Ward, R.A.Miller, J.A.Landro, A.T.Londregan, P.A.Carpino, S.Cabral, A.C.Smith, E.L.Conn, K.O.Cameron, X.Qiu, R.G.Kurumbail. Structural Basis For Ampk Activation: Natural and Synthetic Ligands Regulate Kinase Activity From Opposite Poles By Different Molecular Mechanisms. Structure V. 22 1161 2014.
ISSN: ISSN 0969-2126
PubMed: 25066137
DOI: 10.1016/J.STR.2014.06.009
Page generated: Sat Dec 12 11:05:11 2020

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