Chlorine in PDB 2y58: Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)

The structure of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6), PDB code: 2y58 was solved by P.Rucktooa, E.Edink, I.J.P.Deesch, T.K.Sixma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.70 / 3.25
Space group	I 2 3 1
Cell size a, b, c (Å), α, β, γ (°)	213.330, 213.330, 213.330, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.8

The binding sites of Chlorine atom in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) (pdb code 2y58). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6), PDB code: 2y58:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:64.7 occ:1.00 NZ B:LYS40 3.5 88.8 1.0 NH1 A:ARG95 3.9 83.1 1.0 CE B:LYS40 4.2 70.0 1.0 CD B:LYS40 4.6 48.1 1.0 CZ A:ARG95 4.9 89.2 1.0 OE1 A:GLU47 4.9 69.5 1.0

Chlorine binding site 2 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:79.0 occ:1.00 NZ C:LYS40 3.0 45.7 1.0 NH2 B:ARG95 4.3 67.2 1.0 CE C:LYS40 4.5 55.2 1.0 NE B:ARG95 4.6 59.7 1.0 CZ B:ARG95 4.8 65.4 1.0 CD C:LYS40 4.9 44.0 1.0

Chlorine binding site 3 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:61.2 occ:1.00 OH B:TYR167 3.5 64.7 1.0 OG B:SER169 3.5 69.5 1.0 CB B:SER169 3.8 59.9 1.0 N A:ASP126 3.9 61.1 1.0 CE1 B:TYR167 4.0 52.0 1.0 CZ B:TYR167 4.2 60.6 1.0 CB A:ASP126 4.2 67.3 1.0 CA A:ASP126 4.7 63.2 1.0 CA A:CYS125 4.7 58.9 1.0 C A:CYS125 4.8 62.5 1.0 SG A:CYS138 4.9 68.0 1.0

Chlorine binding site 4 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:45.2 occ:1.00 NZ D:LYS40 3.1 77.5 1.0 NH2 C:ARG95 4.0 58.3 1.0 CE D:LYS40 4.1 67.2 1.0 NE C:ARG95 4.6 56.0 1.0 CD D:LYS40 4.7 56.8 1.0 CZ C:ARG95 4.7 60.6 1.0

Chlorine binding site 5 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:61.0 occ:1.00 NH2 D:ARG95 3.9 70.4 1.0 CE E:LYS40 4.0 59.1 1.0 NZ E:LYS40 4.2 69.3 1.0 NE D:ARG95 4.4 71.8 1.0 CZ D:ARG95 4.6 77.1 1.0 OE1 D:GLU47 4.8 62.9 1.0

Chlorine binding site 6 out of 6 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl501 b:68.4 occ:1.00 NZ A:LYS40 3.1 58.9 1.0 NH2 E:ARG95 4.3 64.2 1.0 CE A:LYS40 4.5 58.2 1.0 NE E:ARG95 4.6 69.9 1.0 CZ E:ARG95 4.8 80.1 1.0 CD A:LYS40 5.0 56.1 1.0

E.Edink, P.Rucktooa, K.Retra, A.Akdemir, T.Nahar, O.Zuiderveld, R.Van Elk, E.Janssen, P.Van Nierop, J.Van Muijlwijk-Koezen, A.B.Smit, T.K.Sixma, R.Leurs, I.J.P.De Esch. Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc. V. 133 5363 2011.
ISSN: ISSN 0002-7863
PubMed: 21322593
DOI: 10.1021/JA110571R