Atomistry » Iodine » PDB 4dgh-4hjh » 4fse
Atomistry »
  Iodine »
    PDB 4dgh-4hjh »
      4fse »

Iodine 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:

Chlorine (Cl) 8 atoms

Iodine Binding Sites:

The binding sites of Iodine 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 Iodine atom.
In total 9 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iodine binding site 1 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 1 out of 9 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 Iodine with other atoms in the I 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:I502

b:77.6
occ:1.00
 N A:ASN281 3.6 13.3 1.0
CB A:ASN281 3.7 12.6 1.0
CG A:ASN281 3.7 11.3 1.0
NH2 A:ARG283 3.8 16.0 1.0
ND2 A:ASN281 3.8 9.6 1.0
CG2 A:THR279 3.9 15.4 1.0
C19 A:0VA501 4.0 35.4 1.0
C04 A:0VA501 4.0 33.8 1.0
O27 A:0VA501 4.1 34.2 1.0
N A:THR280 4.1 14.1 1.0
CB A:THR280 4.2 13.6 1.0
OD1 A:ASN281 4.2 10.9 1.0
CD A:ARG283 4.3 15.8 1.0
CA A:ASN281 4.3 12.9 1.0
C11 A:0VA501 4.3 34.1 1.0
OG A:SER373 4.4 16.1 1.0
CA A:THR280 4.5 13.8 1.0
C A:THR280 4.5 13.6 1.0
CG A:ARG283 4.6 15.1 1.0
OG1 A:THR280 4.8 13.9 1.0
CZ A:ARG283 4.8 16.9 1.0

Iodine binding site 2 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 2 out of 9 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 Iodine with other atoms in the I 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:I503

b:65.4
occ:1.00
 CG A:LYS123 3.9 27.4 1.0
O A:GLU152 4.0 24.5 1.0
CG A:GLU125 4.1 27.0 1.0
C A:GLU152 4.1 24.5 1.0
N A:GLU125 4.2 24.0 1.0
CA A:SER153 4.2 25.1 1.0
CB A:GLU152 4.2 24.6 1.0
CA A:TRP124 4.2 24.4 1.0
C A:TRP124 4.2 24.2 1.0
N A:SER153 4.2 24.9 1.0
O A:LYS123 4.2 26.1 1.0
CD A:LYS123 4.3 28.6 1.0
CE A:LYS123 4.3 29.7 1.0
N A:ASP154 4.4 25.6 1.0
C A:LYS123 4.4 26.3 1.0
OE2 A:GLU125 4.4 31.7 1.0
C A:SER153 4.4 25.3 1.0
N A:TRP124 4.5 25.2 1.0
CB A:GLU125 4.5 24.5 1.0
CE1 A:TYR116 4.6 34.3 1.0
CD A:GLU125 4.6 30.1 1.0
CB A:LYS123 4.7 27.1 1.0
NZ A:LYS123 4.7 29.9 1.0
O A:TRP124 4.8 24.0 1.0
CA A:GLU152 4.9 24.3 1.0
CB A:ASP154 4.9 26.3 1.0
CA A:GLU125 5.0 24.0 1.0

Iodine binding site 3 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 3 out of 9 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 Iodine with other atoms in the I 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:I502

b:74.6
occ:1.00
 N B:ASN281 3.6 13.3 1.0
CG B:ASN281 3.8 10.4 1.0
CB B:ASN281 3.8 12.5 1.0
NH2 B:ARG283 3.8 16.4 1.0
O B:HOH705 3.8 6.8 1.0
ND2 B:ASN281 3.9 9.1 1.0
C04 B:0VA501 4.0 30.3 1.0
C19 B:0VA501 4.0 32.2 1.0
N B:THR280 4.1 14.2 1.0
CB B:THR280 4.1 13.4 1.0
CG2 B:THR279 4.1 14.8 1.0
OD1 B:ASN281 4.2 8.8 1.0
CA B:ASN281 4.3 12.9 1.0
CA B:THR280 4.4 13.8 1.0
CD B:ARG283 4.5 15.6 1.0
O27 B:0VA501 4.5 31.4 1.0
C11 B:0VA501 4.5 30.6 1.0
C B:THR280 4.5 13.6 1.0
OG B:SER373 4.6 17.3 1.0
CG B:ARG283 4.8 14.7 1.0
OG1 B:THR280 4.9 13.3 1.0
CZ B:ARG283 4.9 16.8 1.0
C02 B:0VA501 4.9 31.0 1.0
CG2 B:THR280 4.9 13.3 1.0

Iodine binding site 4 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 4 out of 9 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 Iodine with other atoms in the I 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:I503

b:69.3
occ:1.00
 CG B:LYS123 3.8 27.7 1.0
CE B:LYS123 3.9 30.7 1.0
NZ B:LYS123 4.0 30.7 1.0
O B:GLU152 4.1 24.5 1.0
CA B:SER153 4.1 24.9 1.0
C B:GLU152 4.1 24.5 1.0
N B:SER153 4.2 24.7 1.0
O B:LYS123 4.2 26.0 1.0
N B:ASP154 4.2 25.5 1.0
C B:SER153 4.3 25.2 1.0
CA B:TRP124 4.4 24.5 1.0
N B:GLU125 4.4 24.1 1.0
CD B:LYS123 4.4 29.2 1.0
CB B:GLU152 4.4 24.3 1.0
C B:LYS123 4.4 26.2 1.0
C B:TRP124 4.4 24.2 1.0
CB B:ASP154 4.6 26.1 1.0
N B:TRP124 4.6 25.3 1.0
CG B:GLU125 4.6 26.6 1.0
CB B:LYS123 4.7 27.3 1.0
CB B:GLU125 4.8 24.2 1.0
CD B:GLU125 4.9 29.7 1.0
CE1 B:TYR116 4.9 33.9 1.0
O B:SER153 4.9 25.3 1.0
CA B:GLU152 4.9 24.2 1.0

Iodine binding site 5 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 5 out of 9 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 Iodine with other atoms in the I 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:I502

b:57.0
occ:1.00
 N D:ASN281 3.6 13.3 1.0
CB D:ASN281 3.7 12.6 1.0
CG D:ASN281 3.7 11.3 1.0
O D:HOH643 3.8 6.3 1.0
CG2 D:THR279 3.8 14.8 1.0
ND2 D:ASN281 4.0 9.0 1.0
C04 D:0VA501 4.0 29.8 1.0
OD1 D:ASN281 4.0 10.5 1.0
NH2 D:ARG283 4.1 14.5 1.0
N D:THR280 4.1 14.2 1.0
CB D:THR280 4.1 13.8 1.0
CA D:ASN281 4.2 13.0 1.0
CD D:ARG283 4.4 16.1 1.0
CA D:THR280 4.4 13.8 1.0
O27 D:0VA501 4.4 31.1 1.0
C D:THR280 4.5 13.7 1.0
C11 D:0VA501 4.5 30.6 1.0
OG D:SER373 4.7 16.6 1.0
CG D:ARG283 4.7 15.2 1.0
OG1 D:THR280 4.9 13.6 1.0

Iodine binding site 6 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 6 out of 9 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 Iodine with other atoms in the I 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:I503

b:71.7
occ:1.00
 O D:GLU152 4.0 24.3 1.0
CG D:LYS123 4.0 27.7 1.0
C D:GLU152 4.0 24.5 1.0
CA D:SER153 4.0 25.0 1.0
N D:SER153 4.1 24.7 1.0
CB D:GLU152 4.1 24.8 1.0
O D:LYS123 4.2 26.0 1.0
CB D:GLU125 4.2 24.4 1.0
N D:ASP154 4.2 25.6 1.0
CA D:TRP124 4.3 24.4 1.0
C D:SER153 4.3 25.2 1.0
CE D:LYS123 4.3 30.6 1.0
C D:TRP124 4.3 24.3 1.0
OE1 D:GLU125 4.3 30.7 1.0
N D:GLU125 4.4 24.2 1.0
C D:LYS123 4.4 26.3 1.0
CD D:LYS123 4.4 29.7 1.0
N D:TRP124 4.5 25.2 1.0
CB D:LYS123 4.6 27.2 1.0
CE1 D:TYR116 4.7 33.8 1.0
CB D:ASP154 4.7 26.1 1.0
NZ D:LYS123 4.7 31.4 1.0
CA D:GLU152 4.8 24.4 1.0
O D:TRP124 4.9 24.1 1.0
O D:SER153 5.0 25.3 1.0
CA D:GLU125 5.0 24.0 1.0

Iodine binding site 7 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 7 out of 9 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 Iodine with other atoms in the I 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:I502

b:86.0
occ:1.00
 N E:ASN281 3.7 13.3 1.0
CB E:ASN281 3.8 12.2 1.0
C19 E:0VA501 3.8 33.8 1.0
CG E:ASN281 3.8 11.2 1.0
NH2 E:ARG283 3.8 16.2 1.0
O27 E:0VA501 3.8 33.0 1.0
O E:HOH664 4.0 17.1 1.0
C04 E:0VA501 4.0 32.2 1.0
ND2 E:ASN281 4.1 9.9 1.0
C11 E:0VA501 4.2 32.7 1.0
CG2 E:THR279 4.2 14.9 1.0
OD1 E:ASN281 4.2 9.4 1.0
N E:THR280 4.2 14.2 1.0
CB E:THR280 4.2 13.7 1.0
OG E:SER373 4.3 16.6 1.0
CA E:ASN281 4.4 12.9 1.0
CD E:ARG283 4.4 16.2 1.0
CA E:THR280 4.6 13.8 1.0
C E:THR280 4.7 13.7 1.0
CG E:ARG283 4.7 15.3 1.0
CZ E:ARG283 4.9 17.6 1.0

Iodine binding site 8 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 8 out of 9 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 Iodine with other atoms in the I 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:I503

b:70.3
occ:1.00
 CG E:LYS123 3.9 27.6 1.0
O E:GLU152 4.0 24.5 1.0
CA E:SER153 4.1 25.0 1.0
C E:GLU152 4.1 24.5 1.0
CD E:LYS123 4.1 28.9 1.0
CB E:GLU125 4.1 24.4 1.0
CE E:LYS123 4.1 30.0 1.0
N E:SER153 4.1 24.8 1.0
O E:LYS123 4.2 26.1 1.0
CA E:TRP124 4.2 24.4 1.0
CB E:GLU152 4.2 24.7 1.0
N E:ASP154 4.2 25.6 1.0
C E:TRP124 4.3 24.2 1.0
OE1 E:GLU125 4.3 30.2 1.0
C E:SER153 4.3 25.2 1.0
N E:GLU125 4.3 24.0 1.0
C E:LYS123 4.4 26.3 1.0
N E:TRP124 4.5 25.3 1.0
CB E:LYS123 4.6 27.3 1.0
CE1 E:TYR116 4.6 34.4 1.0
NZ E:LYS123 4.6 30.8 1.0
CB E:ASP154 4.7 26.1 1.0
O E:TRP124 4.8 24.1 1.0
CA E:GLU152 4.8 24.3 1.0
CA E:GLU125 4.9 24.0 1.0
CD E:GLU125 5.0 30.0 1.0
O E:SER153 5.0 25.1 1.0

Iodine binding site 9 out of 9 in 4fse

Go back to Iodine Binding Sites List in 4fse
Iodine binding site 9 out of 9 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 Iodine with other atoms in the I binding site number 9 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:I504

b:0.0
occ:1.00
 CG2 E:THR130 4.4 14.7 1.0
ND2 E:ASN146 4.8 17.2 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 Aug 11 17:44:39 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy