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Chlorine in PDB 4fse: Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide

Enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide

All present enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide, PDB code: 4fse 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) 44.08 / 2.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 86.334, 131.219, 88.947, 90.00, 97.60, 90.00
R / Rfree (%) 21.7 / 26.7

Other elements in 4fse:

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide also contains other interesting chemical elements:

Iodine (I) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide (pdb code 4fse). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide, PDB code: 4fse:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4fse

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Chlorine binding site 1 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:36.5
occ:1.00
 CL1 A:0VA501 0.0 36.5 1.0
C12 A:0VA501 1.8 35.5 1.0
C05 A:0VA501 2.8 35.3 1.0
C10 A:0VA501 2.9 34.8 1.0
CA A:GLY122 3.2 30.0 1.0
N A:GLY122 3.2 31.4 1.0
N23 A:0VA501 3.3 35.3 1.0
C A:GLY122 3.3 29.1 1.0
CG A:GLN121 3.4 32.5 1.0
CD2 A:TYR119 3.6 34.2 1.0
O A:GLY122 3.6 29.1 1.0
CD A:GLN121 3.8 32.7 1.0
N A:LYS123 3.9 28.0 1.0
C A:GLN121 4.0 32.2 1.0
NE2 A:GLN121 4.1 31.9 1.0
O A:LYS155 4.1 27.0 1.0
CD1 A:PHE156 4.1 24.9 1.0
CB A:TYR119 4.1 33.9 1.0
CG A:TYR119 4.1 33.9 1.0
C13 A:0VA501 4.2 34.8 1.0
C09 A:0VA501 4.2 34.9 1.0
CE2 A:TYR119 4.3 34.7 1.0
OE1 A:GLN121 4.4 31.8 1.0
O A:GLN121 4.6 32.8 1.0
CB A:GLN121 4.6 32.5 1.0
CA A:PHE156 4.7 27.0 1.0
CA A:GLN121 4.8 32.6 1.0
C06 A:0VA501 4.8 34.7 1.0
CE1 A:PHE156 4.9 25.0 1.0
CA A:LYS123 4.9 27.0 1.0
CB A:PHE156 4.9 26.8 1.0
C A:LYS155 5.0 26.9 1.0

Chlorine binding site 2 out of 8 in 4fse

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Chlorine binding site 2 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:36.0
occ:1.00
 CL2 A:0VA501 0.0 36.0 1.0
C13 A:0VA501 1.8 34.8 1.0
C06 A:0VA501 2.8 34.7 1.0
C10 A:0VA501 2.8 34.8 1.0
N23 A:0VA501 3.2 35.3 1.0
CZ2 A:TRP163 3.6 18.7 1.0
CD2 A:LEU78 3.6 15.2 1.0
CH2 A:TRP163 3.8 18.8 1.0
O A:HOH620 3.9 11.9 1.0
C12 A:0VA501 4.2 35.5 1.0
C09 A:0VA501 4.2 34.9 1.0
CD1 A:ILE158 4.2 32.0 1.0
O A:PHE156 4.4 27.5 1.0
O A:GLY278 4.5 15.3 1.0
C05 A:0VA501 4.7 35.3 1.0
CE2 A:TRP163 4.8 18.7 1.0
CG1 A:ILE158 4.8 31.3 1.0
CZ3 A:TRP163 5.0 18.9 1.0
CE1 A:PHE156 5.0 25.0 1.0

Chlorine binding site 3 out of 8 in 4fse

Go back to Chlorine Binding Sites List in 4fse
Chlorine binding site 3 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:34.0
occ:1.00
 CL1 B:0VA501 0.0 34.0 1.0
C12 B:0VA501 1.8 33.6 1.0
C05 B:0VA501 2.9 33.4 1.0
C10 B:0VA501 2.9 32.6 1.0
CA B:GLY122 3.1 29.9 1.0
N B:GLY122 3.1 31.3 1.0
N23 B:0VA501 3.3 33.0 1.0
C B:GLY122 3.3 29.0 1.0
CG B:GLN121 3.5 32.5 1.0
O B:GLY122 3.5 29.0 1.0
CD2 B:TYR119 3.7 34.4 1.0
CD B:GLN121 3.8 32.3 1.0
C B:GLN121 3.9 32.3 1.0
NE2 B:GLN121 3.9 32.0 1.0
N B:LYS123 4.0 28.0 1.0
O B:LYS155 4.1 26.9 1.0
CB B:TYR119 4.1 34.0 1.0
CG B:TYR119 4.1 34.3 1.0
CD1 B:PHE156 4.2 25.3 1.0
C13 B:0VA501 4.2 32.5 1.0
C09 B:0VA501 4.3 32.8 1.0
OE1 B:GLN121 4.4 31.0 1.0
O B:GLN121 4.5 32.8 1.0
CE2 B:TYR119 4.5 35.2 1.0
CB B:GLN121 4.6 32.8 1.0
CA B:GLN121 4.7 32.6 1.0
CA B:PHE156 4.7 27.0 1.0
C06 B:0VA501 4.8 32.5 1.0
CA B:LYS123 4.9 27.1 1.0
C B:LYS155 4.9 26.8 1.0
N B:GLN121 5.0 33.2 1.0
CE1 B:PHE156 5.0 25.5 1.0

Chlorine binding site 4 out of 8 in 4fse

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Chlorine binding site 4 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:33.3
occ:1.00
 CL2 B:0VA501 0.0 33.3 1.0
C13 B:0VA501 1.8 32.5 1.0
C06 B:0VA501 2.8 32.5 1.0
C10 B:0VA501 2.8 32.6 1.0
N23 B:0VA501 3.2 33.0 1.0
CD2 B:LEU78 3.5 14.4 1.0
CZ2 B:TRP163 3.5 17.5 1.0
CH2 B:TRP163 3.7 18.3 1.0
O B:HOH697 3.8 26.9 1.0
CD1 B:ILE158 4.0 32.0 1.0
C09 B:0VA501 4.2 32.8 1.0
C12 B:0VA501 4.2 33.6 1.0
O B:PHE156 4.3 27.4 1.0
O B:GLY278 4.6 15.4 1.0
C05 B:0VA501 4.7 33.4 1.0
CE2 B:TRP163 4.7 17.8 1.0
CG1 B:ILE158 4.9 31.0 1.0
CZ3 B:TRP163 4.9 18.2 1.0
CE1 B:PHE156 4.9 25.5 1.0

Chlorine binding site 5 out of 8 in 4fse

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Chlorine binding site 5 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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 5 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:34.1
occ:1.00
 CL1 D:0VA501 0.0 34.1 1.0
C12 D:0VA501 1.8 32.5 1.0
C05 D:0VA501 2.8 32.2 1.0
C10 D:0VA501 2.9 32.5 1.0
CA D:GLY122 3.2 30.0 1.0
N23 D:0VA501 3.3 32.2 1.0
N D:GLY122 3.3 31.3 1.0
C D:GLY122 3.3 29.1 1.0
CD2 D:TYR119 3.6 34.5 1.0
O D:GLY122 3.6 29.0 1.0
CG D:GLN121 3.7 32.1 1.0
N D:LYS123 3.9 28.1 1.0
CD1 D:PHE156 3.9 25.1 1.0
CB D:TYR119 4.0 33.8 1.0
CG D:TYR119 4.1 34.1 1.0
C D:GLN121 4.1 32.2 1.0
O D:LYS155 4.1 27.0 1.0
CD D:GLN121 4.2 32.1 1.0
C13 D:0VA501 4.2 32.2 1.0
C09 D:0VA501 4.2 32.1 1.0
NE2 D:GLN121 4.3 31.8 1.0
CE2 D:TYR119 4.4 34.5 1.0
O D:GLN121 4.7 32.6 1.0
CE1 D:PHE156 4.7 25.2 1.0
CA D:PHE156 4.7 26.9 1.0
CB D:GLN121 4.8 32.4 1.0
C06 D:0VA501 4.8 31.8 1.0
CA D:LYS123 4.8 27.1 1.0
CB D:PHE156 4.8 26.8 1.0
CG D:PHE156 4.9 25.9 1.0
OE1 D:GLN121 4.9 31.3 1.0
CA D:GLN121 4.9 32.5 1.0
C D:LYS155 5.0 26.9 1.0

Chlorine binding site 6 out of 8 in 4fse

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Chlorine binding site 6 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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 6 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:33.5
occ:1.00
 CL2 D:0VA501 0.0 33.5 1.0
C13 D:0VA501 1.8 32.2 1.0
C06 D:0VA501 2.8 31.8 1.0
C10 D:0VA501 2.8 32.5 1.0
O D:HOH653 3.0 17.3 1.0
N23 D:0VA501 3.2 32.2 1.0
CZ2 D:TRP163 3.6 18.0 1.0
CD1 D:ILE158 3.7 32.0 1.0
CH2 D:TRP163 3.8 18.2 1.0
CD2 D:LEU78 3.8 15.1 1.0
O D:HOH635 3.9 13.1 1.0
C12 D:0VA501 4.2 32.5 1.0
C09 D:0VA501 4.2 32.1 1.0
O D:PHE156 4.4 27.4 1.0
O D:GLY278 4.5 15.5 1.0
C05 D:0VA501 4.7 32.2 1.0
CE2 D:TRP163 4.7 18.4 1.0
CG1 D:ILE158 5.0 31.2 1.0

Chlorine binding site 7 out of 8 in 4fse

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Chlorine binding site 7 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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 7 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:38.8
occ:1.00
 CL1 E:0VA501 0.0 38.8 1.0
C12 E:0VA501 1.8 36.2 1.0
C05 E:0VA501 2.8 36.3 1.0
C10 E:0VA501 2.9 36.0 1.0
N23 E:0VA501 3.2 36.5 1.0
CA E:GLY122 3.3 30.0 1.0
N E:GLY122 3.4 31.4 1.0
CD2 E:TYR119 3.4 34.6 1.0
C E:GLY122 3.5 29.1 1.0
CG E:GLN121 3.6 32.1 1.0
O E:GLY122 3.7 29.1 1.0
CE2 E:TYR119 4.0 35.0 1.0
CD E:GLN121 4.0 31.6 1.0
CG E:TYR119 4.0 34.2 1.0
N E:LYS123 4.1 28.1 1.0
O E:LYS155 4.1 26.9 1.0
C E:GLN121 4.1 32.3 1.0
CD1 E:PHE156 4.1 25.9 1.0
NE2 E:GLN121 4.2 30.8 1.0
C13 E:0VA501 4.2 35.7 1.0
CB E:TYR119 4.3 33.8 1.0
C09 E:0VA501 4.3 36.1 1.0
CA E:PHE156 4.6 27.1 1.0
O E:GLN121 4.7 32.7 1.0
OE1 E:GLN121 4.7 30.4 1.0
CB E:GLN121 4.7 32.5 1.0
C06 E:0VA501 4.8 36.3 1.0
CE1 E:PHE156 4.9 25.7 1.0
CA E:GLN121 4.9 32.6 1.0
CZ E:TYR119 4.9 34.5 1.0
C E:LYS155 4.9 26.9 1.0
CB E:PHE156 5.0 26.8 1.0
CD1 E:TYR119 5.0 35.0 1.0
CA E:LYS123 5.0 27.1 1.0

Chlorine binding site 8 out of 8 in 4fse

Go back to Chlorine Binding Sites List in 4fse
Chlorine binding site 8 out of 8 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)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 8 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with N-(N-(4-Amino-3,5- Dichlorobenzyl)Carbamimidoyl)-3-(4- Methoxyphenyl)-5- Methyl-4-Isothiazolecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:36.7
occ:1.00
 CL2 E:0VA501 0.0 36.7 1.0
C13 E:0VA501 1.8 35.7 1.0
C06 E:0VA501 2.8 36.3 1.0
C10 E:0VA501 2.8 36.0 1.0
N23 E:0VA501 3.2 36.5 1.0
CZ2 E:TRP163 3.6 18.6 1.0
CD2 E:LEU78 3.6 14.9 1.0
CH2 E:TRP163 3.6 18.8 1.0
O E:HOH675 3.8 19.5 1.0
C12 E:0VA501 4.2 36.2 1.0
C09 E:0VA501 4.2 36.1 1.0
O E:HOH645 4.2 13.8 1.0
CD1 E:ILE158 4.3 31.4 1.0
O E:GLY278 4.5 15.6 1.0
O E:PHE156 4.5 27.6 1.0
O E:HOH623 4.6 30.8 1.0
CD1 E:LEU78 4.7 15.0 1.0
C05 E:0VA501 4.7 36.3 1.0
CE2 E:TRP163 4.7 18.9 1.0
CG1 E:ILE158 4.8 31.6 1.0
CG E:LEU78 4.8 14.5 1.0
CZ3 E:TRP163 4.8 18.9 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 14:02:11 2024

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