Chlorine in PDB 4cfe: Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991)

All present enzymatic activity of Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991):
2.7.11.1; 2.7.11.27; 2.7.11.31;

The structure of Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991), PDB code: 4cfe was solved by B.Xiao, M.J.Sanders, D.Carmena, N.J.Bright, L.F.Haire, E.Underwood, B.R.Patel, R.B.Heath, P.A.Walker, S.Hallen, F.Giordanetto, S.R.Martin, D.Carling, S.J.Gamblin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.914 / 3.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.030, 134.141, 140.558, 90.00, 92.42, 90.00
R / Rfree (%)	21.76 / 25.29

The binding sites of Chlorine atom in the Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991) (pdb code 4cfe). 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 in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991), PDB code: 4cfe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991)


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 in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1553 b:62.8 occ:1.00 CL1 A:9921553 0.0 62.8 1.0 C10 A:9921553 1.7 62.9 1.0 C11 A:9921553 2.7 61.4 1.0 C7 A:9921553 2.7 64.9 1.0 C2 A:9921553 3.1 67.4 1.0 C21 A:9921553 3.3 66.2 1.0 CG2 B:VAL113 3.6 51.7 1.0 CG1 B:VAL81 3.7 49.8 1.0 CZ A:PHE90 3.8 48.7 1.0 C12 A:9921553 4.0 64.2 1.0 C14 A:9921553 4.0 65.8 1.0 CD1 B:ILE115 4.1 46.0 1.0 C3 A:9921553 4.1 71.1 1.0 CE2 A:PHE90 4.1 47.4 1.0 CG1 B:VAL113 4.3 53.1 1.0 C6 A:9921553 4.3 68.8 1.0 CG2 B:VAL81 4.4 50.4 1.0 CB B:VAL113 4.4 52.7 1.0 CG1 B:ILE115 4.4 48.8 1.0 C13 A:9921553 4.5 64.4 1.0 CD1 A:ILE46 4.6 46.2 1.0 CB B:VAL81 4.7 50.3 1.0 CD1 A:LEU18 5.0 42.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Full Length Human Ampk in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991)


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 in Complex with A Small Molecule Activator, A Benzimidazole Derivative (991) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1553 b:75.6 occ:1.00 CL1 C:9921553 0.0 75.6 1.0 C23 C:9921553 0.2 74.3 1.0 C12 C:9921553 0.2 74.0 1.0 C10 C:9921553 0.6 74.3 1.0 C11 C:9921553 0.6 73.7 1.0 O25 C:9921553 0.6 74.8 1.0 C26 C:9921553 0.9 74.9 1.0 N21 C:9921553 0.9 74.2 1.0 CE C:LYS51 1.2 91.0 1.0 C13 C:9921553 1.3 74.5 1.0 N22 C:9921553 1.3 74.5 1.0 NZ C:LYS51 1.5 89.6 1.0 C31 C:9921553 1.5 76.1 1.0 NZ C:LYS12 1.6 91.5 1.0 CG1 C:VAL11 1.6 68.1 1.0 C7 C:9921553 1.8 74.8 1.0 N C:LYS12 1.8 73.5 1.0 O C:ARG10 1.9 79.0 1.0 C27 C:9921553 2.0 74.3 1.0 CE C:LYS12 2.0 87.2 1.0 CA C:VAL11 2.1 71.9 1.0 C14 C:9921553 2.2 74.9 1.0 CG1 D:ILE115 2.3 69.5 1.0 CD C:LYS51 2.3 88.9 1.0 CD C:LYS12 2.3 84.8 1.0 C C:VAL11 2.3 70.5 1.0 CD1 D:ILE115 2.5 61.8 1.0 C30 C:9921553 2.5 77.4 1.0 CG C:LYS12 2.6 80.9 1.0 CB C:VAL11 2.6 70.3 1.0 C2 C:9921553 2.9 75.2 1.0 C28 C:9921553 2.9 74.9 1.0 CG C:LYS51 2.9 89.9 1.0 C C:ARG10 3.0 77.2 1.0 CB D:ILE115 3.0 72.0 1.0 CA C:LYS12 3.0 75.0 1.0 C29 C:9921553 3.0 76.5 1.0 CB C:LYS12 3.0 78.5 1.0 N C:VAL11 3.2 74.0 1.0 C21 C:9921553 3.2 75.0 1.0 N D:ILE115 3.4 73.9 1.0 CG2 C:VAL11 3.4 72.5 1.0 O20 C:9921553 3.4 82.0 1.0 CG1 D:VAL113 3.4 70.9 1.0 NH1 D:ARG83 3.4 75.8 1.0 O C:LYS12 3.5 78.2 1.0 ND2 C:ASN48 3.5 78.9 1.0 CG2 D:VAL113 3.5 73.1 1.0 O C:VAL11 3.5 67.8 1.0 CG2 C:ILE46 3.5 60.9 1.0 OD1 C:ASP88 3.5 75.5 1.0 C18 C:9921553 3.6 80.3 1.0 CB C:ASN48 3.6 76.4 1.0 C C:LYS12 3.7 75.8 1.0 OH A:TYR450 3.7 0.2 1.0 CD D:ARG83 3.7 69.0 1.0 CA D:ILE115 3.8 74.3 1.0 CZ D:ARG83 3.9 76.0 1.0 CG1 D:VAL81 3.9 76.3 1.0 O D:ILE115 3.9 75.5 1.0 CB C:LYS51 3.9 88.8 1.0 C3 C:9921553 3.9 76.1 1.0 CD1 C:ILE46 4.0 59.5 1.0 CG C:ASN48 4.0 77.8 1.0 CD1 C:LEU18 4.0 58.1 1.0 CZ C:PHE90 4.0 58.0 1.0 CB D:VAL113 4.1 71.5 1.0 N C:ARG10 4.1 82.4 1.0 NE D:ARG83 4.2 72.4 1.0 CG C:ASP88 4.2 75.5 1.0 C6 C:9921553 4.2 76.7 1.0 CE1 C:PHE90 4.2 55.4 1.0 C32 C:9921553 4.2 75.8 1.0 CG2 D:ILE115 4.2 74.2 1.0 CA C:ARG10 4.3 78.8 1.0 NH2 D:ARG83 4.3 79.3 1.0 C D:ALA114 4.3 74.0 1.0 OD2 C:ASP88 4.4 78.6 1.0 CG2 D:VAL81 4.5 78.3 1.0 CB C:ILE46 4.5 59.2 1.0 C D:ILE115 4.5 76.2 1.0 CG C:ARG10 4.5 77.7 1.0 N C:ASN48 4.6 71.7 1.0 O19 C:9921553 4.6 81.1 1.0 CA D:ALA114 4.6 71.1 1.0 NH1 C:ARG10 4.7 87.2 1.0 CA C:ASN48 4.7 76.1 1.0 OE2 A:GLU429 4.8 0.2 1.0 CB D:VAL81 4.8 78.5 1.0 N C:ILE13 4.8 75.0 1.0 N D:ALA114 4.9 70.7 1.0 C8 C:9921553 4.9 77.7 1.0 CG1 C:ILE46 4.9 58.1 1.0 CG D:ARG83 4.9 68.1 1.0 CZ A:TYR450 4.9 0.8 1.0 C4 C:9921553 5.0 76.9 1.0 OE1 C:GLN36 5.0 80.6 1.0

B.Xiao, M.J.Sanders, D.Carmena, N.J.Bright, L.F.Haire, E.Underwood, B.R.Patel, R.B.Heath, P.A.Walker, S.Hallen, F.Giordanetto, S.R.Martin, D.Carling, S.J.Gamblin. Structural Basis of Ampk Regulation By Small Molecule Activators. Nat.Commun. V. 4 3017 2013.
ISSN: ISSN 2041-1723
PubMed: 24352254
DOI: 10.1038/NCOMMS4017