Chlorine in PDB 6b1u: Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4

All present enzymatic activity of Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4:
2.7.11.1; 2.7.11.27; 2.7.11.31;

The structure of Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4, PDB code: 6b1u was solved by K.R.W.Ngoei, C.G.Langendorf, N.X.Y.Ling, A.Hoque, S.Johnson, M.C.Camerino, S.R.Walker, Y.E.Bozikis, T.A.Dite, A.J.Ovens, W.J.Smiles, R.Jacobs, H.Huang, M.W.Parker, J.W.Scott, M.H.Rider, B.E.Kemp, R.C.Foitzik, J.B.Baell, J.S.Oakhill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.64 / 2.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.827, 133.897, 141.725, 90.00, 92.74, 90.00
R / Rfree (%)	19.4 / 22.6

The binding sites of Chlorine atom in the Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4 (pdb code 6b1u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4, PDB code: 6b1u:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:63.6 occ:0.50 CL1 A:CG7602 0.0 63.6 0.5 CL1 A:CG7602 0.3 57.6 0.5 CAY A:CG7602 1.7 62.2 0.5 CAY A:CG7602 1.8 56.2 0.5 CBF A:CG7602 2.7 60.7 0.5 CAQ A:CG7602 2.7 62.3 0.5 CBF A:CG7602 2.8 54.6 0.5 CAQ A:CG7602 2.8 56.1 0.5 CAN A:CG7602 2.9 57.6 0.5 CBB A:CG7602 3.0 52.7 0.5 CBB A:CG7602 3.0 58.6 0.5 CAN A:CG7602 3.0 51.9 0.5 CG1 B:VAL113 3.5 64.4 1.0 CG1 B:VAL81 3.9 66.8 1.0 CBG A:CG7602 3.9 62.4 0.5 NAS A:CG7602 3.9 61.3 0.5 CAO A:CG7602 4.0 51.8 0.5 CAL A:CG7602 4.0 56.9 0.5 CAL A:CG7602 4.0 51.2 0.5 CD1 B:ILE115 4.0 76.5 1.0 NAS A:CG7602 4.0 55.1 0.5 CBG A:CG7602 4.1 56.0 0.5 CAO A:CG7602 4.1 57.6 0.5 CZ A:PHE90 4.1 57.3 1.0 CE2 A:PHE90 4.2 58.1 1.0 CG1 A:VAL11 4.3 67.6 1.0 CG2 B:VAL113 4.3 64.1 1.0 CBH A:CG7602 4.4 62.2 0.5 CB B:VAL113 4.5 64.6 1.0 CG1 B:ILE115 4.5 70.1 1.0 CBH A:CG7602 4.5 55.8 0.5 CG2 B:VAL81 4.6 67.6 1.0 CD1 A:LEU18 4.7 53.1 1.0 CAM A:CG7602 4.8 51.1 0.5 CBA A:CG7602 4.8 50.9 0.5 CBA A:CG7602 4.9 56.4 0.5 CAM A:CG7602 4.9 56.8 0.5 CB B:VAL81 5.0 67.7 1.0 CD1 A:ILE46 5.0 56.0 1.0

Chlorine binding site 2 out of 3 in the Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:57.6 occ:0.50 CL1 A:CG7602 0.0 57.6 0.5 CL1 A:CG7602 0.3 63.6 0.5 CAY A:CG7602 1.6 62.2 0.5 CAY A:CG7602 1.7 56.2 0.5 CAQ A:CG7602 2.6 62.3 0.5 CBF A:CG7602 2.7 60.7 0.5 CBF A:CG7602 2.7 54.6 0.5 CAQ A:CG7602 2.7 56.1 0.5 CAN A:CG7602 2.9 57.6 0.5 CAN A:CG7602 2.9 51.9 0.5 CBB A:CG7602 3.0 52.7 0.5 CBB A:CG7602 3.0 58.6 0.5 CBG A:CG7602 3.8 62.4 0.5 CG1 B:VAL113 3.8 64.4 1.0 NAS A:CG7602 3.9 61.3 0.5 CZ A:PHE90 3.9 57.3 1.0 CE2 A:PHE90 3.9 58.1 1.0 CBG A:CG7602 3.9 56.0 0.5 NAS A:CG7602 3.9 55.1 0.5 CAL A:CG7602 4.0 51.2 0.5 CAL A:CG7602 4.0 56.9 0.5 CD1 B:ILE115 4.0 76.5 1.0 CG1 B:VAL81 4.1 66.8 1.0 CAO A:CG7602 4.1 51.8 0.5 CAO A:CG7602 4.2 57.6 0.5 CBH A:CG7602 4.3 62.2 0.5 CG1 A:VAL11 4.4 67.6 1.0 CBH A:CG7602 4.4 55.8 0.5 CG2 B:VAL113 4.5 64.1 1.0 CD1 A:LEU18 4.5 53.1 1.0 CG1 B:ILE115 4.6 70.1 1.0 CG2 B:VAL81 4.7 67.6 1.0 CD1 A:ILE46 4.7 56.0 1.0 CB B:VAL113 4.7 64.6 1.0 CBA A:CG7602 4.9 50.9 0.5 CAM A:CG7602 4.9 51.1 0.5 CBA A:CG7602 4.9 56.4 0.5 NAR A:CG7602 5.0 62.7 0.5

Chlorine binding site 3 out of 3 in the Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Full-Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator SC4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:48.7 occ:1.00 CL1 C:CG7602 0.0 48.7 1.0 CAY C:CG7602 1.7 45.8 1.0 CBF C:CG7602 2.7 44.2 1.0 CAQ C:CG7602 2.7 44.7 1.0 CAO C:CG7602 2.9 43.0 1.0 CBB C:CG7602 3.0 42.8 1.0 CG1 D:VAL113 3.8 44.5 1.0 CG1 D:VAL81 3.9 43.0 1.0 CBG C:CG7602 3.9 45.6 1.0 NAS C:CG7602 3.9 44.9 1.0 CAM C:CG7602 4.0 43.3 1.0 CZ C:PHE90 4.0 47.2 1.0 CAN C:CG7602 4.1 41.7 1.0 CD1 D:ILE115 4.1 53.7 1.0 CG2 D:VAL113 4.1 45.1 1.0 CE2 C:PHE90 4.2 48.1 1.0 CG2 D:VAL81 4.4 43.6 1.0 CBH C:CG7602 4.4 45.9 1.0 CB D:VAL113 4.5 44.8 1.0 CG1 D:ILE115 4.6 47.1 1.0 CD1 C:LEU18 4.6 44.6 1.0 CG1 C:VAL11 4.7 59.3 1.0 CB D:VAL81 4.8 43.6 1.0 CD1 C:ILE46 4.8 52.3 1.0 CBA C:CG7602 4.9 43.0 1.0 CAL C:CG7602 4.9 41.5 1.0

K.R.W.Ngoei, C.G.Langendorf, N.X.Y.Ling, A.Hoque, S.Varghese, M.A.Camerino, S.R.Walker, Y.E.Bozikis, T.A.Dite, A.J.Ovens, W.J.Smiles, R.Jacobs, H.Huang, M.W.Parker, J.W.Scott, M.H.Rider, R.C.Foitzik, B.E.Kemp, J.B.Baell, J.S.Oakhill. Structural Determinants For Small-Molecule Activation of Skeletal Muscle Ampk Alpha 2 Beta 2 Gamma 1 By the Glucose Importagog SC4. Cell Chem Biol V. 25 728 2018.
ISSN: ESSN 2451-9448
PubMed: 29657085
DOI: 10.1016/J.CHEMBIOL.2018.03.008