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Chlorine in PDB 4a16: Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative

Enzymatic activity of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative

All present enzymatic activity of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative:
3.1.1.7;

Protein crystallography data

The structure of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative, PDB code: 4a16 was solved by E.Carletti, J.P.Colletier, F.Nachon, M.Weik, C.Ronco, L.Jean, P.Y.Renard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.72 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 137.940, 171.930, 225.320, 90.00, 90.00, 90.00
R / Rfree (%) 15.517 / 20.563

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative (pdb code 4a16). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative, PDB code: 4a16:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4a16

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Chlorine binding site 1 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1545

b:48.5
occ:1.00
 CL1 A:H341545 0.0 48.5 1.0
CAU A:H341545 1.7 43.8 1.0
CAG A:H341545 2.6 42.2 1.0
CAE A:H341545 2.7 41.8 1.0
CE2 A:TRP439 3.4 45.1 1.0
NE1 A:TRP439 3.4 40.9 1.0
CD1 A:TYR337 3.5 41.9 1.0
CE2 A:TYR449 3.6 37.5 1.0
CG A:TYR337 3.7 40.6 1.0
CB A:TYR337 3.7 40.6 1.0
CB A:PRO446 3.7 37.4 1.0
CD1 A:TRP439 3.8 43.9 1.0
CZ2 A:TRP439 3.8 44.0 1.0
CD2 A:TRP439 3.8 46.6 1.0
CAZ A:H341545 4.0 40.1 1.0
CG A:PRO446 4.0 38.5 1.0
CAF A:H341545 4.0 38.0 1.0
CG A:TRP439 4.1 46.8 1.0
CE A:MET443 4.1 42.4 1.0
CE1 A:TYR337 4.3 43.6 1.0
OH A:TYR449 4.4 39.1 1.0
CD2 A:TYR449 4.4 38.1 1.0
CH2 A:TRP439 4.5 48.9 1.0
CZ A:TYR449 4.5 39.1 1.0
CBA A:H341545 4.5 39.4 1.0
CD2 A:TYR337 4.5 41.0 1.0
CE3 A:TRP439 4.5 46.1 1.0
CA A:TYR337 4.7 40.4 1.0
CZ3 A:TRP439 4.8 48.1 1.0
O A:HIS447 4.9 38.2 1.0

Chlorine binding site 2 out of 9 in 4a16

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Chlorine binding site 2 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1549

b:75.6
occ:1.00
 O A:HOH2057 2.8 35.9 1.0
O A:HOH2060 2.9 71.6 1.0
NH2 A:ARG136 3.1 45.7 1.0
CZ A:ARG136 4.1 46.2 1.0
NH1 A:ARG136 4.3 42.9 1.0
O A:HOH2257 4.4 70.8 1.0
CD2 A:LEU22 4.6 44.7 1.0

Chlorine binding site 3 out of 9 in 4a16

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Chlorine binding site 3 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1550

b:0.3
occ:1.00
 O A:HOH2183 2.7 49.0 1.0
O A:HOH2250 3.1 65.8 1.0
O A:HOH2174 3.1 59.5 1.0
NH1 A:ARG90 4.0 54.3 1.0
NH2 A:ARG90 4.5 56.4 1.0
OD1 A:ASP131 4.7 52.5 1.0
CZ A:ARG90 4.7 55.4 1.0
O A:HOH2184 4.8 62.1 1.0
O A:HOH2173 4.8 45.1 1.0

Chlorine binding site 4 out of 9 in 4a16

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Chlorine binding site 4 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1545

b:60.8
occ:1.00
 CL1 B:H341545 0.0 60.8 1.0
CAU B:H341545 1.9 52.5 1.0
CAE B:H341545 2.8 51.4 1.0
CAG B:H341545 2.9 49.4 1.0
CE2 B:TRP439 3.2 60.2 1.0
NE1 B:TRP439 3.2 60.4 1.0
CZ2 B:TRP439 3.5 60.0 1.0
CD2 B:TRP439 3.6 59.6 1.0
CE2 B:TYR449 3.6 61.8 1.0
CD1 B:TYR337 3.7 56.2 1.0
CD1 B:TRP439 3.7 61.6 1.0
CB B:TYR337 3.8 54.5 1.0
CE B:MET443 3.8 63.6 1.0
CB B:PRO446 3.8 56.3 1.0
CG B:TYR337 3.9 55.6 1.0
CG B:TRP439 4.0 62.9 1.0
CG B:PRO446 4.0 57.7 1.0
CAF B:H341545 4.1 50.6 1.0
CAZ B:H341545 4.2 48.8 1.0
CH2 B:TRP439 4.2 60.1 1.0
OH B:TYR449 4.3 63.2 1.0
CE3 B:TRP439 4.3 59.0 1.0
CZ B:TYR449 4.5 62.0 1.0
CE1 B:TYR337 4.5 56.5 1.0
CD2 B:TYR449 4.5 58.6 1.0
CA B:TYR337 4.6 55.1 1.0
CZ3 B:TRP439 4.6 60.0 1.0
CBA B:H341545 4.7 47.6 1.0
CD2 B:TYR337 4.8 57.9 1.0

Chlorine binding site 5 out of 9 in 4a16

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Chlorine binding site 5 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1551

b:94.2
occ:1.00
 O B:HOH2475 2.3 71.8 1.0
O B:HOH2474 2.4 96.5 1.0
NH2 B:ARG522 3.9 88.4 1.0
O B:HOH2469 3.9 47.7 1.0
NH1 B:ARG522 4.1 89.2 1.0
CG B:ARG521 4.2 63.0 1.0
CB B:ARG521 4.2 61.9 1.0
CZ B:ARG522 4.2 88.5 1.0
N B:ARG522 4.4 60.5 1.0
CA B:ARG521 4.4 62.6 1.0
CD B:ARG521 4.7 67.4 1.0
O B:ARG522 4.8 60.1 1.0
C B:ARG521 5.0 61.2 1.0

Chlorine binding site 6 out of 9 in 4a16

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Chlorine binding site 6 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1545

b:52.9
occ:1.00
 CL1 C:H341545 0.0 52.9 1.0
CAU C:H341545 1.8 47.2 1.0
CAG C:H341545 2.7 44.5 1.0
CAE C:H341545 2.9 43.5 1.0
CE2 C:TRP439 3.4 46.9 1.0
NE1 C:TRP439 3.4 49.7 1.0
CD1 C:TYR337 3.5 49.1 1.0
CG C:TYR337 3.6 43.6 1.0
CB C:TYR337 3.6 43.0 1.0
CE2 C:TYR449 3.7 41.3 1.0
CZ2 C:TRP439 3.7 48.1 1.0
CD2 C:TRP439 3.7 46.2 1.0
CD1 C:TRP439 3.8 50.5 1.0
CB C:PRO446 3.8 42.1 1.0
CG C:TRP439 4.0 50.1 1.0
CAZ C:H341545 4.0 45.9 1.0
CE C:MET443 4.0 49.9 1.0
CAF C:H341545 4.1 42.9 1.0
CG C:PRO446 4.2 44.4 1.0
CE1 C:TYR337 4.3 50.0 1.0
OH C:TYR449 4.4 45.4 1.0
CH2 C:TRP439 4.4 49.2 1.0
CE3 C:TRP439 4.4 46.6 1.0
CD2 C:TYR337 4.5 45.3 1.0
CZ C:TYR449 4.5 43.4 1.0
CD2 C:TYR449 4.5 41.3 1.0
CBA C:H341545 4.6 44.5 1.0
CA C:TYR337 4.7 42.1 1.0
CZ3 C:TRP439 4.7 45.4 1.0

Chlorine binding site 7 out of 9 in 4a16

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Chlorine binding site 7 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1549

b:0.5
occ:1.00
 O C:HOH2522 2.8 91.6 1.0
O C:HOH2523 3.0 76.2 1.0
O C:HOH2146 3.2 76.9 1.0
OE1 C:GLU452 3.6 54.9 1.0
CE1 C:TYR449 3.8 42.6 1.0
OE2 C:GLU452 3.9 57.2 1.0
SD C:MET85 4.0 62.5 1.0
CD C:GLU452 4.2 51.8 1.0
CD1 C:LEU437 4.3 52.3 1.0
CD1 C:TYR449 4.3 39.8 1.0
O C:THR436 4.4 58.8 1.0
OG1 C:THR436 4.5 60.0 1.0
O C:HOH2538 4.5 59.4 1.0
CA C:LEU437 4.6 58.0 1.0
CE C:MET85 4.7 51.1 1.0
C C:THR436 4.8 58.7 1.0
CZ C:TYR449 4.8 43.4 1.0
OH C:TYR449 4.9 45.4 1.0
N C:LEU437 4.9 58.4 1.0

Chlorine binding site 8 out of 9 in 4a16

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Chlorine binding site 8 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1550

b:69.3
occ:1.00
 O C:HOH2044 3.0 39.1 1.0
NH2 C:ARG136 3.2 52.4 1.0
NH1 C:ARG136 4.0 36.8 1.0
CZ C:ARG136 4.0 46.7 1.0
CD2 C:LEU22 4.4 46.9 1.0
O C:HOH2238 4.6 57.8 1.0
O C:HOH2045 4.7 67.4 1.0

Chlorine binding site 9 out of 9 in 4a16

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Chlorine binding site 9 out of 9 in the Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Mouse Acetylcholinesterase Complex with Huprine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1545

b:64.3
occ:1.00
 CL1 D:H341545 0.0 64.3 1.0
CAU D:H341545 1.8 60.5 1.0
CAG D:H341545 2.8 56.2 1.0
CAE D:H341545 2.8 56.8 1.0
CE2 D:TRP439 3.3 45.4 1.0
NE1 D:TRP439 3.4 49.4 1.0
CE2 D:TYR449 3.6 53.2 1.0
CZ2 D:TRP439 3.6 44.3 1.0
CD2 D:TRP439 3.6 48.1 1.0
CB D:TYR337 3.8 45.7 1.0
CD1 D:TRP439 3.8 53.0 1.0
CD1 D:TYR337 3.8 50.3 1.0
CB D:PRO446 3.9 46.6 1.0
CG D:TYR337 3.9 47.6 1.0
CG D:TRP439 4.0 55.1 1.0
CE D:MET443 4.0 55.3 1.0
CG D:PRO446 4.1 48.2 1.0
CAZ D:H341545 4.1 52.5 1.0
CAF D:H341545 4.1 54.1 1.0
CH2 D:TRP439 4.2 46.1 1.0
OH D:TYR449 4.3 57.5 1.0
CE3 D:TRP439 4.3 47.7 1.0
CZ D:TYR449 4.4 54.3 1.0
CD2 D:TYR449 4.5 50.9 1.0
CZ3 D:TRP439 4.5 46.2 1.0
CBA D:H341545 4.5 53.9 1.0
CA D:TYR337 4.6 45.6 1.0
CE1 D:TYR337 4.6 49.1 1.0
CD2 D:TYR337 4.7 49.3 1.0

Reference:

C.Ronco, E.Carletti, J.Colletier, M.Weik, F.Nachon, L.Jean, P.Renard. Huprine Derivatives As Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation By X-Ray Crystallography. Chemmedchem V. 7 400 2012.
ISSN: ISSN 1860-7179
PubMed: 22052791
DOI: 10.1002/CMDC.201100438
Page generated: Sat Dec 12 10:22:44 2020

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