Chlorine in PDB 5kq5: Ampk Bound to Allosteric Activator

All present enzymatic activity of Ampk Bound to Allosteric Activator:
2.7.11.1; 2.7.11.26; 2.7.11.27; 2.7.11.31;

The structure of Ampk Bound to Allosteric Activator, PDB code: 5kq5 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)	29.90 / 3.41
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	124.500, 124.500, 402.250, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 25.9

The binding sites of Chlorine atom in the Ampk Bound to Allosteric Activator (pdb code 5kq5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Ampk Bound to Allosteric Activator, PDB code: 5kq5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Ampk Bound to Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ampk Bound to Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:62.5 occ:1.00 CL1 A:6VT602 0.0 62.5 1.0 C2 A:6VT602 1.7 58.9 1.0 C3 A:6VT602 2.7 57.9 1.0 C1 A:6VT602 2.7 60.4 1.0 C14 A:6VT602 3.0 64.2 1.0 C9 A:6VT602 3.1 64.1 1.0 CG1 B:VAL81 3.8 79.9 1.0 CD1 B:ILE115 3.8 81.0 1.0 C6 A:6VT602 4.0 60.0 1.0 CZ A:PHE90 4.0 74.6 1.0 C4 A:6VT602 4.0 60.2 1.0 CG1 B:VAL113 4.0 76.8 1.0 C13 A:6VT602 4.1 65.1 1.0 CG1 B:ILE115 4.2 79.3 1.0 CB B:VAL113 4.2 77.1 1.0 C10 A:6VT602 4.3 66.7 1.0 CE1 A:PHE90 4.3 74.7 1.0 CG2 B:VAL113 4.4 77.1 1.0 C5 A:6VT602 4.5 61.1 1.0 CG2 B:VAL81 4.5 81.1 1.0 CD1 A:LEU18 4.6 84.2 1.0 CD1 A:ILE46 4.7 68.5 1.0 CG1 A:VAL11 4.8 96.6 1.0 CB B:VAL81 4.8 81.0 1.0

Chlorine binding site 2 out of 5 in the Ampk Bound to Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ampk Bound to Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:64.3 occ:1.00 OG A:SER97 3.3 87.3 1.0 N A:ALA149 3.5 91.6 1.0 N A:SER97 3.7 73.3 1.0 CB A:ALA149 3.8 95.9 1.0 CB A:ASP148 4.0 84.9 1.0 CB A:SER97 4.0 78.0 1.0 CA A:ASP148 4.2 82.0 1.0 CA A:ALA149 4.3 93.6 1.0 CA A:VAL96 4.3 71.6 1.0 C A:ASP148 4.4 90.7 1.0 CA A:SER97 4.5 73.5 1.0 C A:VAL96 4.5 75.8 1.0 O A:TYR95 4.5 78.4 1.0 CB A:VAL96 4.9 74.0 1.0 CG A:ASP148 4.9 94.1 1.0 CG1 A:VAL96 5.0 74.8 1.0

Chlorine binding site 3 out of 5 in the Ampk Bound to Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ampk Bound to Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:70.0 occ:1.00 CD1 A:PHE102 4.1 75.9 1.0 O A:GLY210 4.1 82.2 1.0 CE1 A:PHE102 4.1 76.9 1.0 CG2 A:ILE105 4.3 70.8 1.0 C A:GLY210 4.6 82.2 1.0 CB A:ILE105 4.7 69.6 1.0 CB A:ALA206 4.8 64.8 1.0 CA A:THR211 4.9 77.5 1.0 C A:THR211 4.9 80.0 1.0 N A:THR211 4.9 78.0 1.0

Chlorine binding site 4 out of 5 in the Ampk Bound to Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ampk Bound to Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:90.8 occ:1.00 N A:VAL24 3.4 73.3 1.0 O A:VAL24 3.6 81.5 1.0 CA A:GLY23 3.9 68.9 1.0 C A:GLY23 4.1 75.3 1.0 C23 A:STU601 4.3 69.8 1.0 C A:VAL24 4.3 82.6 1.0 CA A:VAL24 4.4 74.4 1.0 C26 A:STU601 4.5 68.8 1.0 C28 A:STU601 4.7 74.1 1.0 O4 A:STU601 4.8 68.5 1.0 N4 A:STU601 4.8 72.7 1.0 C22 A:STU601 4.9 69.8 1.0

Chlorine binding site 5 out of 5 in the Ampk Bound to Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ampk Bound to Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:0.5 occ:1.00 NZ A:LYS34 3.0 0.8 1.0 NZ A:LYS41 3.2 0.2 1.0 CE A:LYS41 3.7 0.3 1.0 CE A:LYS34 3.9 0.9 1.0 CD A:LYS34 4.5 0.1 1.0 CD A:LYS41 4.9 93.6 1.0

K.O.Cameron, D.W.Kung, A.S.Kalgutkar, R.G.Kurumbail, R.Miller, C.T.Salatto, J.Ward, J.M.Withka, S.K.Bhattacharya, M.Boehm, K.A.Borzilleri, J.A.Brown, M.Calabrese, N.L.Caspers, E.Cokorinos, E.L.Conn, M.S.Dowling, D.J.Edmonds, H.Eng, D.P.Fernando, R.Frisbie, D.Hepworth, J.Landro, Y.Mao, F.Rajamohan, A.R.Reyes, C.R.Rose, T.Ryder, A.Shavnya, A.C.Smith, M.Tu, A.C.Wolford, J.Xiao. Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-Hydroxycyclobutyl) Phenyl]-1H-Indole-3-Carboxylic Acid (Pf-06409577), A Direct Activator of Adenosine Monophosphate-Activated Protein Kinase (Ampk), For the Potential Treatment of Diabetic Nephropathy. J.Med.Chem. V. 59 8068 2016.
ISSN: ISSN 0022-2623
PubMed: 27490827
DOI: 10.1021/ACS.JMEDCHEM.6B00866