Chlorine in PDB 2y57: Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)

The structure of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4), PDB code: 2y57 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)	49.67 / 3.30
Space group	I 2 3 1
Cell size a, b, c (Å), α, β, γ (°)	210.740, 210.740, 210.740, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.3

The binding sites of Chlorine atom in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4) (pdb code 2y57). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4), PDB code: 2y57:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:79.8 occ:1.00 NH2 A:ARG95 4.3 86.9 1.0 NZ B:LYS40 4.4 0.1 1.0 NE A:ARG95 4.4 97.6 1.0 CZ A:ARG95 4.6 97.4 1.0 CD B:LYS40 4.8 87.2 1.0 CE B:LYS40 4.8 97.5 1.0 OE1 A:GLU47 5.0 95.2 1.0

Chlorine binding site 2 out of 5 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:97.5 occ:1.00 NZ C:LYS40 3.8 93.2 1.0 NH2 B:ARG95 4.2 83.6 1.0 NE B:ARG95 4.4 84.7 1.0 CZ B:ARG95 4.5 95.2 1.0 CE C:LYS40 4.6 78.8 1.0 CD C:LYS40 4.7 68.7 1.0

Chlorine binding site 3 out of 5 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:74.1 occ:1.00 NZ D:LYS40 3.6 0.6 1.0 NH2 C:ARG95 4.1 92.7 1.0 NE C:ARG95 4.4 90.8 1.0 CZ C:ARG95 4.5 96.9 1.0 CD D:LYS40 4.5 73.7 1.0 CE D:LYS40 4.6 99.9 1.0 OE1 C:GLU47 5.0 93.5 1.0

Chlorine binding site 4 out of 5 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:93.9 occ:1.00 NH2 D:ARG95 4.1 79.6 1.0 NE D:ARG95 4.4 88.5 1.0 CZ D:ARG95 4.5 94.4 1.0

Chlorine binding site 5 out of 5 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl501 b:86.1 occ:1.00 NH2 E:ARG95 4.2 96.2 1.0 NZ A:LYS40 4.3 0.1 1.0 NE E:ARG95 4.4 99.9 1.0 CZ E:ARG95 4.6 0.1 1.0 CD A:LYS40 4.6 67.4 1.0 CE A:LYS40 4.7 94.0 1.0 OE1 E:GLU47 4.9 99.7 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