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Chlorine in PDB 4qfr: Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor

Enzymatic activity of Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor

All present enzymatic activity of Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor, PDB code: 4qfr 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) 29.85 / 3.34
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 124.620, 124.620, 402.920, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 24.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor (pdb code 4qfr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor, PDB code: 4qfr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4qfr

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Chlorine binding site 1 out of 6 in the Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:61.5
occ:1.00
 OG A:SER97 3.4 71.9 1.0
N A:ALA149 3.7 71.7 1.0
N A:SER97 3.8 61.6 1.0
CB A:ALA149 3.9 75.9 1.0
CB A:SER97 4.0 65.4 1.0
CB A:ASP148 4.1 68.4 1.0
O A:TYR95 4.3 67.0 1.0
CA A:VAL96 4.4 58.3 1.0
CA A:ALA149 4.4 73.5 1.0
CA A:ASP148 4.4 65.6 1.0
C A:ASP148 4.6 72.1 1.0
CA A:SER97 4.6 61.5 1.0
C A:VAL96 4.6 63.4 1.0
OD2 A:ASP148 4.9 80.4 1.0
CG A:ASP148 4.9 75.7 1.0
CB A:VAL96 5.0 60.7 1.0

Chlorine binding site 2 out of 6 in 4qfr

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Chlorine binding site 2 out of 6 in the Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:0.4
occ:1.00
 NZ A:LYS41 3.5 0.4 1.0
NZ A:LYS34 3.6 1.0 1.0
CE A:LYS34 4.3 0.3 1.0
CE A:LYS41 4.4 96.1 1.0
CD A:LYS34 4.6 98.8 1.0

Chlorine binding site 3 out of 6 in 4qfr

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Chlorine binding site 3 out of 6 in the Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:70.8
occ:1.00
 O A:GLY210 3.8 62.4 1.0
CD2 A:LEU212 4.1 59.6 1.0
CE1 A:PHE102 4.2 59.6 1.0
C A:GLY210 4.3 62.1 1.0
CD1 A:PHE102 4.4 58.6 1.0
CA A:THR211 4.4 56.8 1.0
CG A:LEU212 4.5 58.2 1.0
C A:THR211 4.6 61.0 1.0
N A:THR211 4.6 57.7 1.0
CB A:ALA206 4.7 47.9 1.0
CG2 A:ILE105 4.7 50.9 1.0
OH A:TYR179 4.8 86.8 1.0
N A:LEU212 4.9 55.9 1.0
O A:THR211 4.9 62.0 1.0

Chlorine binding site 4 out of 6 in 4qfr

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Chlorine binding site 4 out of 6 in the Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:84.2
occ:1.00
 H23 A:STU601 3.4 61.5 1.0
N A:VAL24 3.4 67.5 1.0
H263 A:STU601 3.6 57.3 1.0
CA A:GLY23 3.9 57.1 1.0
H283 A:STU601 3.9 70.6 1.0
N A:GLY25 3.9 79.3 1.0
C A:GLY23 4.2 66.1 1.0
CG2 A:VAL24 4.3 73.5 1.0
CA A:VAL24 4.4 70.4 1.0
C23 A:STU601 4.5 61.4 1.0
C26 A:STU601 4.6 56.8 1.0
C A:VAL24 4.6 81.3 1.0
H281 A:STU601 4.7 70.2 1.0
C28 A:STU601 4.7 70.0 1.0
H262 A:STU601 4.7 56.4 1.0
H22 A:STU601 4.7 60.1 1.0
CA A:GLY25 4.8 81.2 1.0
CB A:VAL24 4.9 73.9 1.0

Chlorine binding site 5 out of 6 in 4qfr

Go back to Chlorine Binding Sites List in 4qfr
Chlorine binding site 5 out of 6 in the Structure of Ampk in Complex with Cl-A769662 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 Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:83.0
occ:1.00
 CL1 A:32J606 0.0 83.0 1.0
C7 A:32J606 1.7 71.2 1.0
C6 A:32J606 2.7 65.2 1.0
S1 A:32J606 2.9 68.4 1.0
C13 A:32J606 3.0 58.5 1.0
C8 A:32J606 3.1 61.7 1.0
CZ A:PHE90 3.6 61.0 1.0
CG1 B:VAL81 3.6 72.8 1.0
CD1 B:ILE115 3.7 62.5 1.0
CE2 A:PHE90 3.8 61.3 1.0
CG1 B:VAL113 3.9 69.6 1.0
C1 A:32J606 3.9 66.2 1.0
C2 A:32J606 4.0 66.3 1.0
C12 A:32J606 4.1 57.3 1.0
CG1 B:ILE115 4.3 65.2 1.0
C9 A:32J606 4.3 62.0 1.0
CG2 B:VAL81 4.3 73.6 1.0
CB B:VAL81 4.6 73.6 1.0
CD1 A:ILE46 4.6 50.3 1.0
CB B:VAL113 4.8 69.3 1.0
CE1 A:PHE90 4.8 62.4 1.0
CD1 A:LEU18 4.8 60.6 1.0
CG2 B:VAL113 4.8 69.0 1.0
CG2 A:ILE46 5.0 53.6 1.0

Chlorine binding site 6 out of 6 in 4qfr

Go back to Chlorine Binding Sites List in 4qfr
Chlorine binding site 6 out of 6 in the Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Ampk in Complex with Cl-A769662 Activator and Staurosporine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:90.9
occ:1.00
 OD1 B:ASP136 3.2 89.2 1.0
O B:THR85 3.3 71.8 1.0
N B:THR85 3.7 66.2 1.0
CG B:ASP136 3.9 89.5 1.0
C B:THR85 3.9 71.0 1.0
CB B:THR85 4.0 63.5 1.0
CA B:THR85 4.0 65.3 1.0
OD2 B:ASP136 4.1 0.8 1.0
CZ3 B:TRP84 4.3 67.2 1.0
CE3 B:TRP84 4.4 65.3 1.0
CH2 B:TRP84 4.4 67.8 1.0
CD2 B:TRP84 4.5 63.9 1.0
CZ2 B:TRP84 4.5 67.4 1.0
CE2 B:TRP84 4.5 67.8 1.0
OG1 B:THR85 4.6 70.7 1.0
C B:TRP84 4.8 69.4 1.0
CB B:ASP136 4.9 73.9 1.0
OG B:SER138 4.9 86.3 1.0
CD B:PRO137 4.9 69.9 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: Fri Jul 26 00:26:43 2024

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