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Chlorine in PDB 4fsl: Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide

Enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide

All present enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide, PDB code: 4fsl was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 86.540, 131.177, 90.315, 90.00, 97.61, 90.00
R / Rfree (%) 22.4 / 27.7

Other elements in 4fsl:

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide also contains other interesting chemical elements:

Iodine (I) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide (pdb code 4fsl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide, PDB code: 4fsl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4fsl

Go back to Chlorine Binding Sites List in 4fsl
Chlorine binding site 1 out of 4 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide


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 Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.0
occ:1.00
 CL1 A:0VB501 0.0 24.0 1.0
C13 A:0VB501 1.8 23.3 1.0
C06 A:0VB501 2.7 23.0 1.0
C11 A:0VB501 2.9 23.3 1.0
N27 A:0VB501 3.4 23.4 1.0
CA A:GLY122 3.6 27.9 1.0
CG A:GLN121 3.6 29.1 1.0
N A:GLY122 3.7 28.4 1.0
CD1 A:PHE156 3.8 27.2 1.0
C A:GLY122 3.8 27.6 1.0
NE2 A:GLN121 3.9 29.1 1.0
CD2 A:TYR119 3.9 28.0 1.0
CD A:GLN121 3.9 29.4 1.0
C17 A:0VB501 4.1 24.1 1.0
O A:GLY122 4.1 27.5 1.0
O A:LYS155 4.1 30.0 1.0
CA A:PHE156 4.1 28.6 1.0
C09 A:0VB501 4.1 23.0 1.0
O30 A:0VB501 4.2 25.0 1.0
CB A:TYR119 4.2 28.5 1.0
C10 A:0VB501 4.3 23.1 1.0
CG A:TYR119 4.3 28.1 1.0
O A:HOH769 4.3 47.0 1.0
N A:LYS123 4.3 27.2 1.0
C A:GLN121 4.4 28.8 1.0
CB A:PHE156 4.6 28.3 1.0
CE1 A:PHE156 4.6 26.5 1.0
CG A:PHE156 4.7 27.5 1.0
C05 A:0VB501 4.7 23.0 1.0
CE2 A:TYR119 4.7 27.5 1.0
OE1 A:GLN121 4.7 30.1 1.0
C A:LYS155 4.8 29.7 1.0
O A:PHE156 4.8 28.6 1.0
N A:PHE156 4.8 29.1 1.0
CB A:GLN121 4.8 29.1 1.0
O A:GLN121 4.9 29.0 1.0

Chlorine binding site 2 out of 4 in 4fsl

Go back to Chlorine Binding Sites List in 4fsl
Chlorine binding site 2 out of 4 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:25.1
occ:1.00
 CL1 B:0VB501 0.0 25.1 1.0
C13 B:0VB501 1.8 25.1 1.0
C06 B:0VB501 2.7 25.3 1.0
C11 B:0VB501 2.9 25.2 1.0
N27 B:0VB501 3.4 25.7 1.0
CG B:GLN121 3.6 28.8 1.0
CA B:GLY122 3.6 29.3 1.0
N B:GLY122 3.7 29.4 1.0
CD1 B:PHE156 3.7 27.4 1.0
C B:GLY122 3.9 29.2 1.0
NE2 B:GLN121 4.0 28.1 1.0
CD B:GLN121 4.0 28.3 1.0
C17 B:0VB501 4.0 26.6 1.0
CD2 B:TYR119 4.0 27.5 1.0
CA B:PHE156 4.0 28.9 1.0
O B:LYS155 4.1 30.2 1.0
O30 B:0VB501 4.1 27.7 1.0
O B:GLY122 4.1 29.1 1.0
C09 B:0VB501 4.1 24.7 1.0
C10 B:0VB501 4.2 24.9 1.0
O B:HOH665 4.3 53.0 1.0
CB B:TYR119 4.3 28.2 1.0
CB B:PHE156 4.4 28.6 1.0
CG B:TYR119 4.4 27.8 1.0
N B:LYS123 4.4 28.8 1.0
C B:GLN121 4.5 29.5 1.0
CG B:PHE156 4.5 27.8 1.0
CE1 B:PHE156 4.6 27.3 1.0
C05 B:0VB501 4.7 25.0 1.0
O B:PHE156 4.7 28.7 1.0
C B:LYS155 4.7 30.1 1.0
OE1 B:GLN121 4.7 27.9 1.0
N B:PHE156 4.8 29.5 1.0
CE2 B:TYR119 4.8 27.0 1.0
CB B:GLN121 4.9 29.4 1.0
C B:PHE156 4.9 28.9 1.0

Chlorine binding site 3 out of 4 in 4fsl

Go back to Chlorine Binding Sites List in 4fsl
Chlorine binding site 3 out of 4 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:23.0
occ:1.00
 CL1 D:0VB501 0.0 23.0 1.0
C13 D:0VB501 1.8 22.4 1.0
C06 D:0VB501 2.7 22.0 1.0
C11 D:0VB501 2.9 22.6 1.0
N27 D:0VB501 3.4 22.7 1.0
CG D:GLN121 3.7 30.7 1.0
CA D:GLY122 3.7 30.0 1.0
CD1 D:PHE156 3.7 27.8 1.0
NE2 D:GLN121 3.8 30.4 1.0
CD2 D:TYR119 3.8 30.2 1.0
N D:GLY122 3.9 30.4 1.0
C D:GLY122 3.9 29.7 1.0
C17 D:0VB501 3.9 23.1 1.0
CD D:GLN121 4.0 30.7 1.0
O30 D:0VB501 4.0 24.4 1.0
O D:GLY122 4.1 29.6 1.0
C09 D:0VB501 4.2 22.0 1.0
CA D:PHE156 4.2 28.9 1.0
O D:LYS155 4.2 29.7 1.0
C D:GLN121 4.2 30.7 1.0
CB D:TYR119 4.3 30.8 1.0
C10 D:0VB501 4.3 22.2 1.0
CG D:TYR119 4.4 30.6 1.0
O D:GLN121 4.5 30.6 1.0
N D:LYS123 4.5 29.3 1.0
CE1 D:PHE156 4.5 27.7 1.0
CB D:PHE156 4.6 28.6 1.0
CG D:PHE156 4.6 28.1 1.0
CE2 D:TYR119 4.6 30.0 1.0
C05 D:0VB501 4.7 22.1 1.0
O D:PHE156 4.8 28.8 1.0
OE1 D:GLN121 4.9 31.0 1.0
CB D:GLN121 4.9 30.9 1.0
C D:LYS155 4.9 29.6 1.0
N D:PHE156 4.9 29.3 1.0

Chlorine binding site 4 out of 4 in 4fsl

Go back to Chlorine Binding Sites List in 4fsl
Chlorine binding site 4 out of 4 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Db-Mut) Complex with N-(N-(4- Acetamido-3-Chloro-5-Methylbenzyl) Carbamimidoyl)-3-(4- Methoxyphenyl)-5-Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:24.9
occ:1.00
 CL1 E:0VB501 0.0 24.9 1.0
C13 E:0VB501 1.8 24.4 1.0
C06 E:0VB501 2.7 24.4 1.0
C11 E:0VB501 2.9 24.5 1.0
N27 E:0VB501 3.3 24.7 1.0
CG E:GLN121 3.7 28.8 1.0
CD1 E:PHE156 3.8 27.0 1.0
CA E:GLY122 3.9 29.1 1.0
NE2 E:GLN121 3.9 28.4 1.0
C E:GLY122 3.9 29.0 1.0
CD2 E:TYR119 3.9 28.5 1.0
N E:GLY122 4.0 29.0 1.0
C17 E:0VB501 4.0 25.6 1.0
CD E:GLN121 4.0 28.5 1.0
O E:GLY122 4.0 29.3 1.0
CA E:PHE156 4.1 27.9 1.0
O E:LYS155 4.2 28.7 1.0
C09 E:0VB501 4.2 24.1 1.0
O30 E:0VB501 4.2 26.0 1.0
C10 E:0VB501 4.3 24.1 1.0
CB E:TYR119 4.3 28.9 1.0
CG E:TYR119 4.3 28.8 1.0
C E:GLN121 4.4 29.2 1.0
N E:LYS123 4.5 28.7 1.0
CB E:PHE156 4.5 27.6 1.0
CE1 E:PHE156 4.6 26.8 1.0
CE2 E:TYR119 4.6 28.2 1.0
CG E:PHE156 4.7 27.2 1.0
O E:GLN121 4.7 29.2 1.0
C05 E:0VB501 4.7 24.1 1.0
O E:PHE156 4.8 27.9 1.0
C E:LYS155 4.9 28.6 1.0
OE1 E:GLN121 4.9 27.9 1.0
N E:PHE156 4.9 28.2 1.0
CB E:GLN121 4.9 29.2 1.0

Reference:

S.W.Gerritz, W.Zhai, S.Shi, S.Zhu, J.H.Toyn, J.E.Meredith, L.G.Iben, C.R.Burton, C.F.Albright, A.C.Good, A.J.Tebben, J.K.Muckelbauer, D.M.Camac, W.Metzler, L.S.Cook, R.Padmanabha, K.A.Lentz, M.J.Sofia, M.A.Poss, J.E.Macor, L.A.Thompson. Acyl Guanidine Inhibitors of Beta-Secretase (Bace-1): Optimization of A Micromolar Hit to A Nanomolar Lead Via Iterative Solid- and Solution-Phase Library Synthesis J.Med.Chem. V. 55 9208 2012.
ISSN: ISSN 0022-2623
PubMed: 23030502
DOI: 10.1021/JM300931Y
Page generated: Sun Jul 21 14:02:33 2024

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