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Chlorine in PDB 6i0b: Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.

Enzymatic activity of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.

All present enzymatic activity of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor., PDB code: 6i0b was solved by X.Brazzolotto, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.22 / 2.38
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.351, 154.351, 128.039, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 24.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. (pdb code 6i0b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor., PDB code: 6i0b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6i0b

Go back to Chlorine Binding Sites List in 6i0b
Chlorine binding site 1 out of 2 in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:49.3
occ:1.00
CL A:9A5613 0.0 49.3 1.0
CBB A:9A5613 1.7 40.7 1.0
CAK A:9A5613 2.6 44.8 1.0
CAF A:9A5613 2.7 50.5 1.0
CE2 A:TRP430 3.2 46.9 1.0
CB A:ALA328 3.2 44.9 1.0
NE1 A:TRP430 3.3 45.8 1.0
CZ2 A:TRP430 3.5 45.7 1.0
SD A:MET437 3.7 53.9 1.0
CD2 A:TRP430 3.8 50.1 1.0
CE1 A:TYR440 3.9 49.1 1.0
CD1 A:TRP430 3.9 48.2 1.0
CAI A:9A5613 3.9 49.6 1.0
CBG A:9A5613 4.0 45.6 1.0
CA A:ALA328 4.0 46.5 1.0
CG A:TRP430 4.1 49.2 1.0
CH2 A:TRP430 4.2 47.2 1.0
CB A:MET437 4.4 49.2 1.0
CE A:MET434 4.4 49.0 1.0
OH A:TYR440 4.4 52.6 1.0
CE3 A:TRP430 4.4 44.8 1.0
CG A:MET437 4.5 55.9 1.0
CBJ A:9A5613 4.5 43.5 1.0
CZ3 A:TRP430 4.6 44.8 1.0
CZ A:TYR440 4.6 48.5 1.0
CE A:MET437 4.8 48.6 1.0
CD1 A:TYR440 4.8 49.9 1.0
C A:ALA328 5.0 49.7 1.0
N A:ALA328 5.0 46.5 1.0
O A:ALA328 5.0 48.9 1.0

Chlorine binding site 2 out of 2 in 6i0b

Go back to Chlorine Binding Sites List in 6i0b
Chlorine binding site 2 out of 2 in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl621

b:90.1
occ:1.00
O A:HOH809 3.0 67.0 1.0
O A:HOH784 3.0 48.7 1.0
ND2 A:ASN85 3.8 41.8 1.0
CB A:HIS126 4.3 47.0 1.0
CB A:ASN85 4.3 41.7 1.0
CG A:ASN85 4.6 51.3 1.0
N A:HIS126 4.8 48.6 1.0

Reference:

K.Chalupova, J.Korabecny, M.Bartolini, B.Monti, D.Lamba, R.Caliandro, A.Pesaresi, X.Brazzolotto, A.J.Gastellier, F.Nachon, J.Pejchal, M.Jarosova, V.Hepnarova, D.Jun, M.Hrabinova, R.Dolezal, J.Zdarova Karasova, M.Mzik, Z.Kristofikova, J.Misik, L.Muckova, P.Jost, O.Soukup, M.Benkova, V.Setnicka, L.Habartova, M.Chvojkova, L.Kleteckova, K.Vales, E.Mezeiova, E.Uliassi, M.Valis, E.Nepovimova, M.L.Bolognesi, K.Kuca. Novel Tacrine-Tryptophan Hybrids: Multi-Target Directed Ligands As Potential Treatment For Alzheimer'S Disease. Eur.J.Med.Chem. V. 168 491 2019.
ISSN: ISSN 0223-5234
PubMed: 30851693
DOI: 10.1016/J.EJMECH.2019.02.021
Page generated: Sat Jul 12 15:35:38 2025

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