Chlorine in PDB 7myj: Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011

All present enzymatic activity of Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011:
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 MSG011, PDB code: 7myj was solved by A.J.Ovens, Y.S.Gee, N.X.Y.Ling, N.J.Waters, D.Yu, J.W.Scott, M.W.Parker, N.J.Hoffman, B.E.Kemp, J.B.Baell, J.S.Oakhill, C.G.Langendorf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.72 / 2.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.844, 134.199, 141.821, 90, 92.55, 90
R / Rfree (%)	21.3 / 24.3

The binding sites of Chlorine atom in the Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011 (pdb code 7myj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011, PDB code: 7myj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011


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 MSG011 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:72.8 occ:1.00 CLA A:ZQV602 0.0 72.8 1.0 CAR A:ZQV602 1.7 72.1 1.0 CAQ A:ZQV602 2.7 72.3 1.0 CAS A:ZQV602 2.8 71.5 1.0 CAV A:ZQV602 3.1 70.8 1.0 CAW A:ZQV602 3.2 70.2 1.0 CG1 B:VAL81 3.6 78.3 1.0 CZ A:PHE90 3.9 69.9 1.0 CAN A:ZQV602 3.9 72.1 1.0 NAT A:ZQV602 4.0 71.3 1.0 CE2 A:PHE90 4.1 70.7 1.0 CD1 B:ILE115 4.1 86.2 1.0 CBA A:ZQV602 4.3 71.0 1.0 CAX A:ZQV602 4.3 70.2 1.0 CG2 B:VAL81 4.4 78.1 1.0 CG1 B:VAL113 4.4 80.2 1.0 CAO A:ZQV602 4.5 71.6 1.0 CG1 B:ILE115 4.5 79.7 1.0 CB B:VAL113 4.5 79.7 1.0 CG1 A:VAL11 4.6 78.7 1.0 CG2 B:VAL113 4.6 78.6 1.0 CB B:VAL81 4.7 79.2 1.0 CD1 A:LEU18 4.7 65.2 1.0 CD1 A:ILE46 4.8 71.2 1.0 OD2 A:ASP88 4.8 89.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Full Length Human Ampk (A2B1G1) in Complex with A Small Molecule Activator MSG011


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 MSG011 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl701 b:60.9 occ:1.00 CLA D:ZQV701 0.0 60.9 1.0 CAR D:ZQV701 1.7 60.9 1.0 CAQ D:ZQV701 2.7 61.6 1.0 CAS D:ZQV701 2.8 59.9 1.0 CAV D:ZQV701 3.2 58.2 1.0 CAW D:ZQV701 3.2 57.0 1.0 CG1 D:VAL81 3.6 58.9 1.0 CZ C:PHE90 3.8 55.2 1.0 CD1 D:ILE115 3.9 64.0 1.0 CAN D:ZQV701 3.9 62.0 1.0 NAT D:ZQV701 4.0 60.6 1.0 CG2 D:VAL81 4.1 58.9 1.0 CE2 C:PHE90 4.1 56.0 1.0 CAX D:ZQV701 4.3 56.5 1.0 CBA D:ZQV701 4.3 58.0 1.0 CG1 D:ILE115 4.3 54.9 1.0 CG1 D:VAL113 4.4 54.0 1.0 CAO D:ZQV701 4.4 61.5 1.0 CB D:VAL81 4.5 59.0 1.0 CB D:VAL113 4.5 54.1 1.0 CG2 D:VAL113 4.5 54.8 1.0 CG1 C:VAL11 4.7 61.7 1.0 OD2 C:ASP88 4.7 73.4 1.0 CD1 C:LEU18 5.0 49.3 1.0 CE1 C:PHE90 5.0 56.2 1.0

A.J.Ovens, Y.S.Gee, N.X.Y.Ling, D.Yu, J.P.Hardee, J.D.Chung, K.R.W.Ngoei, N.J.Waters, N.J.Hoffman, J.W.Scott, K.Loh, K.Spengler, R.Heller, M.W.Parker, G.S.Lynch, F.Huang, S.Galic, B.E.Kemp, J.B.Baell, J.S.Oakhill, C.G.Langendorf. Structure-Function Analysis of the Ampk Activator SC4 and Identification of A Potent Pan Ampk Activator. Biochem.J. V. 479 1181 2022.
ISSN: ESSN 1470-8728
PubMed: 35552369
DOI: 10.1042/BCJ20220067