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Chlorine in PDB 6jsg: Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide

Enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide

All present enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide, PDB code: 6jsg was solved by K.Fujimoto, E.Matsuoka, N.Asada, G.Tadano, T.Yamamoto, K.Nakahara, K.Fuchino, H.Ito, N.Kanegawa, D.Moechars, H.J.M.Gijsen, K.I.Kusakabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.30
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.972, 101.972, 169.792, 90.00, 90.00, 120.00
R / Rfree (%) 19.2 / 22.9

Other elements in 6jsg:

The structure of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide also contains other interesting chemical elements:

Fluorine (F) 1 atom
Iodine (I) 3 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide (pdb code 6jsg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide, PDB code: 6jsg:

Chlorine binding site 1 out of 1 in 6jsg

Go back to Chlorine Binding Sites List in 6jsg
Chlorine binding site 1 out of 1 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:46.5
occ:1.00
 CL A:C6U507 0.0 46.5 1.0
C14 A:C6U507 1.8 43.6 1.0
C13 A:C6U507 2.7 42.0 1.0
C15 A:C6U507 2.8 43.6 1.0
O A:HOH752 3.4 42.3 1.0
OG1 A:THR256 3.5 37.5 1.0
CB A:ALA359 3.5 35.8 1.0
CA A:THR256 3.8 37.9 1.0
CA A:GLY37 3.9 36.4 1.0
N3 A:C6U507 4.0 42.5 1.0
N A:THR256 4.0 37.3 1.0
C16 A:C6U507 4.1 41.3 1.0
O A:THR255 4.1 36.8 1.0
N A:GLY37 4.2 39.2 1.0
C A:THR255 4.2 36.5 1.0
CB A:THR256 4.2 36.6 1.0
O A:SER253 4.4 30.9 1.0
CE1 A:TYR38 4.4 33.5 1.0
C12 A:C6U507 4.5 41.8 1.0
CD1 A:TYR38 4.6 33.6 1.0
CA A:ALA359 4.9 35.1 1.0
CG2 A:THR256 4.9 36.3 1.0
NH2 A:ARG331 4.9 45.9 1.0
C A:GLY37 5.0 34.8 1.0
O A:HOH684 5.0 25.0 1.0

Reference:

K.Fujimoto, E.Matsuoka, N.Asada, G.Tadano, T.Yamamoto, K.Nakahara, K.Fuchino, H.Ito, N.Kanegawa, D.Moechars, H.J.M.Gijsen, K.I.Kusakabe. Structure-Based Design of Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity Over BACE2. J.Med.Chem. V. 62 5080 2019.
ISSN: ISSN 0022-2623
PubMed: 31021626
DOI: 10.1021/ACS.JMEDCHEM.9B00309
Page generated: Sun Jul 28 02:18:17 2024

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