Chlorine in PDB 2y56: Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)

The structure of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3), PDB code: 2y56 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)	48.95 / 3.59
Space group	I 2 3 1
Cell size a, b, c (Å), α, β, γ (°)	218.930, 218.930, 218.930, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3) (pdb code 2y56). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3), PDB code: 2y56:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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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 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:90.0 occ:1.00 NH2 E:ARG95 3.5 92.7 1.0 NZ A:LYS40 3.5 0.8 1.0 CE A:LYS40 4.3 0.9 1.0 CZ E:ARG95 4.7 0.7 1.0 NE E:ARG95 5.0 91.0 1.0

Chlorine binding site 2 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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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 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:78.5 occ:1.00 CD1 B:ILE116 3.3 84.2 1.0 O2 A:V11301 3.6 70.9 1.0 CG2 B:VAL106 3.8 77.2 1.0 CG1 A:VAL146 4.0 87.8 1.0 O A:VAL146 4.2 90.6 1.0 CA A:VAL146 4.2 86.0 1.0 CB A:VAL146 4.3 89.3 1.0 C1 A:V11301 4.3 72.5 1.0 C8 A:V11301 4.3 77.1 1.0 O1 A:V11301 4.7 74.2 1.0 C A:VAL146 4.7 90.4 1.0 CG1 B:ILE116 4.7 76.2 1.0 O A:TRP145 5.0 89.9 1.0

Chlorine binding site 3 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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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 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:97.7 occ:1.00 NZ B:LYS40 3.5 0.2 1.0 NH2 A:ARG95 3.8 0.2 1.0 CE B:LYS40 4.4 0.2 1.0 CZ A:ARG95 4.9 1.0 1.0

Chlorine binding site 4 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:66.8 occ:1.00 CD1 C:ILE116 3.2 83.8 1.0 CG2 C:VAL106 3.7 76.5 1.0 O2 B:V11301 3.8 65.6 1.0 CG1 B:VAL146 4.1 72.5 1.0 C8 B:V11301 4.1 66.1 1.0 C1 B:V11301 4.3 65.2 1.0 CA B:VAL146 4.5 68.9 1.0 O1 B:V11301 4.5 66.2 1.0 CB B:VAL146 4.5 73.3 1.0 O B:VAL146 4.5 75.8 1.0 CG1 C:ILE116 4.6 73.1 1.0 C9 B:V11301 4.6 66.7 1.0 CB C:ILE116 4.9 71.8 1.0

Chlorine binding site 5 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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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 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:98.2 occ:1.00 OH B:TYR147 3.5 85.7 1.0 NE1 B:TRP84 4.4 80.0 1.0 CZ B:TYR147 4.6 85.0 1.0 CE2 B:TYR147 4.8 75.1 1.0 O B:PRO19 4.8 90.4 1.0 O C:ARG77 4.8 78.7 1.0 CD1 B:TRP84 4.9 82.0 1.0

Chlorine binding site 6 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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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 3) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:0.4 occ:1.00 NH2 B:ARG95 3.4 95.6 1.0 NZ C:LYS40 3.6 98.9 1.0 CE C:LYS40 4.4 94.3 1.0 CZ B:ARG95 4.6 99.7 1.0 NE B:ARG95 5.0 84.4 1.0

Chlorine binding site 7 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:72.6 occ:1.00 CD1 D:ILE116 3.4 89.0 1.0 O2 C:V11301 3.5 64.3 1.0 CG1 C:VAL146 3.8 82.5 1.0 CG2 D:VAL106 3.9 76.5 1.0 C8 C:V11301 4.1 69.4 1.0 CA C:VAL146 4.1 79.3 1.0 CB C:VAL146 4.2 82.9 1.0 C1 C:V11301 4.3 69.0 1.0 O C:VAL146 4.3 86.3 1.0 O1 C:V11301 4.6 70.5 1.0 C C:VAL146 4.7 85.2 1.0 CG1 D:ILE116 4.8 77.4 1.0 O C:TRP145 4.8 80.3 1.0 C9 C:V11301 4.9 67.4 1.0 C12 C:V11301 4.9 70.6 1.0

Chlorine binding site 8 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:82.2 occ:1.00 NZ D:LYS40 3.5 91.7 1.0 NH2 C:ARG95 3.5 82.9 1.0 CE D:LYS40 4.4 87.7 1.0 CZ C:ARG95 4.7 94.6 1.0

Chlorine binding site 9 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


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Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:90.9 occ:1.00 O D:SER165 3.7 71.5 1.0 NE2 D:GLN36 3.9 73.8 1.0 SD C:MET124 4.5 77.7 1.0 CA D:TYR167 4.6 66.3 1.0 CD1 C:TYR91 4.6 65.2 1.0 CB C:SER92 4.7 66.8 1.0 N D:TYR167 4.7 66.4 1.0 CE1 C:TYR91 4.7 66.9 1.0 CB D:TYR167 4.7 65.1 1.0 C D:SER165 4.8 72.4 1.0

Chlorine binding site 10 out of 12 in the Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Fragment Growing Induces Conformational Changes in Acetylcholine- Binding Protein: A Structural and Thermodynamic Analysis - (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:85.3 occ:1.00 CD1 E:ILE116 3.4 98.6 1.0 O2 D:V11301 3.4 79.0 1.0 CG2 E:VAL106 4.0 89.4 1.0 CG1 D:VAL146 4.0 75.8 1.0 CA D:VAL146 4.0 73.2 1.0 O D:VAL146 4.1 81.0 1.0 CB D:VAL146 4.2 76.3 1.0 C8 D:V11301 4.3 80.7 1.0 C1 D:V11301 4.3 79.1 1.0 C D:VAL146 4.6 79.9 1.0 CG1 E:ILE116 4.7 86.5 1.0 O D:TRP145 4.8 76.3 1.0 C12 D:V11301 4.8 80.9 1.0 O1 D:V11301 4.9 81.0 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