Iodine 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 Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Iodine 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 Iodine atom.
In total 12 binding sites of Iodine 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 Iodine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iodine binding site 1 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 1 out
of 12 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 Iodine with other atoms in the I 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:I502
b:97.8
occ:1.00
|
NH2
|
A:ARG283
|
3.6
|
23.3
|
1.0
|
N
|
A:ASN281
|
3.6
|
20.0
|
1.0
|
CB
|
A:ASN281
|
3.7
|
20.0
|
1.0
|
CG2
|
A:THR279
|
3.7
|
20.6
|
1.0
|
C22
|
A:0VB501
|
3.7
|
22.4
|
1.0
|
CG
|
A:ASN281
|
3.9
|
20.0
|
1.0
|
ND2
|
A:ASN281
|
4.0
|
19.2
|
1.0
|
C04
|
A:0VB501
|
4.0
|
22.1
|
1.0
|
N
|
A:THR280
|
4.1
|
20.1
|
1.0
|
CB
|
A:THR280
|
4.2
|
19.9
|
1.0
|
CA
|
A:ASN281
|
4.2
|
20.2
|
1.0
|
O31
|
A:0VB501
|
4.4
|
22.7
|
1.0
|
CD
|
A:ARG283
|
4.4
|
23.7
|
1.0
|
CA
|
A:THR280
|
4.5
|
20.0
|
1.0
|
OD1
|
A:ASN281
|
4.5
|
20.5
|
1.0
|
C
|
A:THR280
|
4.5
|
20.0
|
1.0
|
OG
|
A:SER373
|
4.6
|
24.9
|
1.0
|
C12
|
A:0VB501
|
4.6
|
22.1
|
1.0
|
CG
|
A:ARG283
|
4.7
|
22.8
|
1.0
|
CZ
|
A:ARG283
|
4.7
|
24.1
|
1.0
|
O
|
A:HOH775
|
4.9
|
19.0
|
1.0
|
C02
|
A:0VB501
|
4.9
|
21.8
|
1.0
|
OG1
|
A:THR280
|
4.9
|
20.2
|
1.0
|
|
Iodine binding site 2 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 2 out
of 12 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 Iodine with other atoms in the I 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
|
A:I503
b:0.5
occ:1.00
|
N
|
A:TYR116
|
3.4
|
28.7
|
1.0
|
CB
|
A:PRO177
|
3.6
|
29.1
|
1.0
|
O
|
A:TYR116
|
3.7
|
28.6
|
1.0
|
CA
|
A:PRO177
|
3.8
|
29.1
|
1.0
|
CA
|
A:VAL115
|
3.9
|
28.7
|
1.0
|
CG2
|
A:VAL115
|
4.0
|
28.5
|
1.0
|
CG
|
A:PRO177
|
4.1
|
29.3
|
1.0
|
C
|
A:VAL115
|
4.2
|
28.8
|
1.0
|
CA
|
A:TYR116
|
4.2
|
28.8
|
1.0
|
CB
|
A:TYR116
|
4.4
|
29.1
|
1.0
|
C
|
A:TYR116
|
4.4
|
28.7
|
1.0
|
NH1
|
A:ARG176
|
4.5
|
37.6
|
1.0
|
N
|
A:PRO177
|
4.5
|
29.2
|
1.0
|
CZ
|
A:ARG176
|
4.5
|
36.9
|
1.0
|
CB
|
A:VAL115
|
4.6
|
28.8
|
1.0
|
O
|
A:GLY114
|
4.6
|
28.6
|
1.0
|
NH2
|
A:ARG176
|
4.7
|
37.6
|
1.0
|
NE
|
A:ARG176
|
4.9
|
35.8
|
1.0
|
CB
|
A:ARG176
|
4.9
|
29.6
|
1.0
|
C
|
A:PRO177
|
5.0
|
29.1
|
1.0
|
CD
|
A:PRO177
|
5.0
|
29.1
|
1.0
|
|
Iodine binding site 3 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 3 out
of 12 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 Iodine with other atoms in the I 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
|
A:I504
b:66.3
occ:1.00
|
O
|
A:GLU152
|
4.0
|
29.4
|
1.0
|
CA
|
A:SER153
|
4.0
|
29.7
|
1.0
|
C
|
A:GLU152
|
4.0
|
29.3
|
1.0
|
N
|
A:SER153
|
4.1
|
29.5
|
1.0
|
CG
|
A:LYS123
|
4.1
|
27.4
|
1.0
|
N
|
A:GLU125
|
4.2
|
26.0
|
1.0
|
O
|
A:LYS123
|
4.2
|
26.5
|
1.0
|
CA
|
A:TRP124
|
4.2
|
25.7
|
1.0
|
C
|
A:SER153
|
4.2
|
29.9
|
1.0
|
CG
|
A:GLU125
|
4.2
|
28.5
|
1.0
|
N
|
A:ASP154
|
4.3
|
30.1
|
1.0
|
CB
|
A:GLU152
|
4.3
|
29.6
|
1.0
|
CD
|
A:LYS123
|
4.3
|
28.3
|
1.0
|
C
|
A:TRP124
|
4.4
|
25.9
|
1.0
|
CE
|
A:LYS123
|
4.4
|
29.4
|
1.0
|
C
|
A:LYS123
|
4.5
|
26.5
|
1.0
|
CG
|
A:GLU152
|
4.5
|
31.8
|
1.0
|
CB
|
A:ASP154
|
4.6
|
30.6
|
1.0
|
N
|
A:TRP124
|
4.6
|
26.1
|
1.0
|
OE1
|
A:GLU125
|
4.6
|
32.3
|
1.0
|
CD
|
A:GLU125
|
4.7
|
31.4
|
1.0
|
CB
|
A:GLU125
|
4.7
|
26.5
|
1.0
|
CE1
|
A:TYR116
|
4.8
|
29.5
|
1.0
|
CB
|
A:LYS123
|
4.8
|
27.0
|
1.0
|
CA
|
A:GLU152
|
4.9
|
29.3
|
1.0
|
O
|
A:SER153
|
4.9
|
29.9
|
1.0
|
|
Iodine binding site 4 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 4 out
of 12 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 Iodine with other atoms in the I 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
|
B:I502
b:76.9
occ:1.00
|
N
|
B:ASN281
|
3.6
|
18.9
|
1.0
|
NH2
|
B:ARG283
|
3.7
|
21.9
|
1.0
|
CB
|
B:ASN281
|
3.7
|
18.1
|
1.0
|
CG2
|
B:THR279
|
3.9
|
20.6
|
1.0
|
CG
|
B:ASN281
|
3.9
|
17.6
|
1.0
|
C22
|
B:0VB501
|
4.0
|
22.0
|
1.0
|
C04
|
B:0VB501
|
4.0
|
21.3
|
1.0
|
N
|
B:THR280
|
4.1
|
19.6
|
1.0
|
CB
|
B:THR280
|
4.1
|
19.2
|
1.0
|
ND2
|
B:ASN281
|
4.2
|
15.9
|
1.0
|
CA
|
B:ASN281
|
4.2
|
18.6
|
1.0
|
OD1
|
B:ASN281
|
4.4
|
15.8
|
1.0
|
CA
|
B:THR280
|
4.4
|
19.3
|
1.0
|
C
|
B:THR280
|
4.5
|
19.1
|
1.0
|
OG
|
B:SER373
|
4.5
|
26.5
|
1.0
|
O31
|
B:0VB501
|
4.6
|
21.9
|
1.0
|
CD
|
B:ARG283
|
4.7
|
21.3
|
1.0
|
C12
|
B:0VB501
|
4.7
|
21.3
|
1.0
|
OG1
|
B:THR280
|
4.8
|
19.5
|
1.0
|
CZ
|
B:ARG283
|
4.8
|
22.4
|
1.0
|
C02
|
B:0VB501
|
4.9
|
20.6
|
1.0
|
CG
|
B:ARG283
|
4.9
|
21.0
|
1.0
|
|
Iodine binding site 5 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 5 out
of 12 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 Iodine with other atoms in the I binding
site number 5 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:I503
b:0.4
occ:1.00
|
N
|
B:TYR116
|
3.2
|
29.1
|
1.0
|
CB
|
B:PRO177
|
3.6
|
27.4
|
1.0
|
CA
|
B:VAL115
|
3.8
|
29.1
|
1.0
|
CA
|
B:PRO177
|
3.8
|
27.4
|
1.0
|
O
|
B:TYR116
|
3.9
|
28.7
|
1.0
|
C
|
B:VAL115
|
4.0
|
29.1
|
1.0
|
CG
|
B:PRO177
|
4.1
|
27.5
|
1.0
|
CG2
|
B:VAL115
|
4.1
|
29.0
|
1.0
|
CA
|
B:TYR116
|
4.2
|
29.2
|
1.0
|
NH2
|
B:ARG176
|
4.3
|
33.5
|
1.0
|
CB
|
B:TYR116
|
4.3
|
29.4
|
1.0
|
O
|
B:GLY114
|
4.4
|
29.0
|
1.0
|
C
|
B:TYR116
|
4.4
|
28.9
|
1.0
|
N
|
B:PRO177
|
4.5
|
27.4
|
1.0
|
CB
|
B:VAL115
|
4.5
|
29.1
|
1.0
|
NE
|
B:ARG176
|
4.7
|
32.2
|
1.0
|
N
|
B:VAL115
|
4.8
|
29.2
|
1.0
|
CD
|
B:PRO177
|
4.9
|
27.4
|
1.0
|
C
|
B:GLY114
|
5.0
|
29.3
|
1.0
|
CZ
|
B:ARG176
|
5.0
|
33.4
|
1.0
|
|
Iodine binding site 6 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 6 out
of 12 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 Iodine with other atoms in the I binding
site number 6 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:I504
b:78.9
occ:1.00
|
CA
|
B:SER153
|
3.8
|
31.4
|
1.0
|
O
|
B:GLU152
|
3.8
|
31.7
|
1.0
|
N
|
B:SER153
|
3.9
|
31.6
|
1.0
|
C
|
B:GLU152
|
4.0
|
31.6
|
1.0
|
C
|
B:SER153
|
4.0
|
31.4
|
1.0
|
O
|
B:LYS123
|
4.0
|
28.3
|
1.0
|
CG
|
B:LYS123
|
4.0
|
29.7
|
1.0
|
CG
|
B:GLU152
|
4.1
|
33.4
|
1.0
|
N
|
B:ASP154
|
4.1
|
31.4
|
1.0
|
CG
|
B:GLU125
|
4.1
|
29.3
|
1.0
|
CA
|
B:TRP124
|
4.2
|
27.6
|
1.0
|
N
|
B:GLU125
|
4.2
|
27.4
|
1.0
|
C
|
B:LYS123
|
4.3
|
28.4
|
1.0
|
C
|
B:TRP124
|
4.4
|
27.5
|
1.0
|
CB
|
B:ASP154
|
4.4
|
31.3
|
1.0
|
OE1
|
B:GLU125
|
4.4
|
32.9
|
1.0
|
CB
|
B:GLU152
|
4.5
|
31.8
|
1.0
|
N
|
B:TRP124
|
4.5
|
28.0
|
1.0
|
CD
|
B:LYS123
|
4.6
|
31.1
|
1.0
|
O
|
B:SER153
|
4.6
|
31.5
|
1.0
|
CD
|
B:GLU125
|
4.6
|
31.8
|
1.0
|
CE
|
B:LYS123
|
4.6
|
32.9
|
1.0
|
CB
|
B:LYS123
|
4.7
|
29.0
|
1.0
|
CB
|
B:GLU125
|
4.8
|
27.6
|
1.0
|
CA
|
B:ASP154
|
4.9
|
31.2
|
1.0
|
CA
|
B:GLU152
|
4.9
|
31.5
|
1.0
|
|
Iodine binding site 7 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 7 out
of 12 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 Iodine with other atoms in the I binding
site number 7 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:I502
b:74.6
occ:1.00
|
NH2
|
D:ARG283
|
3.2
|
21.4
|
1.0
|
N
|
D:ASN281
|
3.6
|
19.4
|
1.0
|
CB
|
D:ASN281
|
3.6
|
19.2
|
1.0
|
CG2
|
D:THR279
|
3.7
|
19.9
|
1.0
|
C22
|
D:0VB501
|
3.9
|
20.6
|
1.0
|
CG
|
D:ASN281
|
3.9
|
19.4
|
1.0
|
C04
|
D:0VB501
|
4.0
|
19.0
|
1.0
|
N
|
D:THR280
|
4.1
|
19.9
|
1.0
|
CA
|
D:ASN281
|
4.2
|
19.5
|
1.0
|
ND2
|
D:ASN281
|
4.2
|
19.3
|
1.0
|
CB
|
D:THR280
|
4.3
|
19.4
|
1.0
|
OG
|
D:SER373
|
4.3
|
25.9
|
1.0
|
OD1
|
D:ASN281
|
4.3
|
18.5
|
1.0
|
CZ
|
D:ARG283
|
4.5
|
22.0
|
1.0
|
CA
|
D:THR280
|
4.5
|
19.6
|
1.0
|
O31
|
D:0VB501
|
4.6
|
19.6
|
1.0
|
C
|
D:THR280
|
4.6
|
19.5
|
1.0
|
CD
|
D:ARG283
|
4.6
|
21.7
|
1.0
|
C12
|
D:0VB501
|
4.7
|
19.2
|
1.0
|
CG
|
D:ARG283
|
4.8
|
21.7
|
1.0
|
C02
|
D:0VB501
|
4.9
|
18.6
|
1.0
|
OG1
|
D:THR280
|
4.9
|
19.8
|
1.0
|
NE
|
D:ARG283
|
5.0
|
22.2
|
1.0
|
|
Iodine binding site 8 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 8 out
of 12 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 Iodine with other atoms in the I binding
site number 8 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:I503
b:0.2
occ:1.00
|
N
|
D:TYR116
|
3.3
|
31.2
|
1.0
|
CB
|
D:PRO177
|
3.7
|
29.6
|
1.0
|
O
|
D:TYR116
|
3.7
|
31.3
|
1.0
|
CA
|
D:PRO177
|
3.9
|
29.6
|
1.0
|
CA
|
D:VAL115
|
4.0
|
30.9
|
1.0
|
CG2
|
D:VAL115
|
4.0
|
30.6
|
1.0
|
CA
|
D:TYR116
|
4.1
|
31.4
|
1.0
|
C
|
D:VAL115
|
4.1
|
31.1
|
1.0
|
CG
|
D:PRO177
|
4.2
|
29.7
|
1.0
|
CB
|
D:TYR116
|
4.2
|
31.9
|
1.0
|
NH1
|
D:ARG176
|
4.2
|
33.9
|
1.0
|
CZ
|
D:ARG176
|
4.3
|
34.5
|
1.0
|
C
|
D:TYR116
|
4.4
|
31.2
|
1.0
|
NH2
|
D:ARG176
|
4.4
|
34.5
|
1.0
|
N
|
D:PRO177
|
4.6
|
29.5
|
1.0
|
CB
|
D:VAL115
|
4.6
|
30.9
|
1.0
|
O
|
D:GLY114
|
4.8
|
30.6
|
1.0
|
NE
|
D:ARG176
|
4.9
|
33.6
|
1.0
|
|
Iodine binding site 9 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 9 out
of 12 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 Iodine with other atoms in the I binding
site number 9 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:I504
b:80.0
occ:1.00
|
OE1
|
D:GLU125
|
3.8
|
30.9
|
1.0
|
O
|
D:GLU152
|
3.9
|
29.9
|
1.0
|
CA
|
D:SER153
|
4.0
|
29.9
|
1.0
|
C
|
D:GLU152
|
4.0
|
29.9
|
1.0
|
N
|
D:SER153
|
4.0
|
29.9
|
1.0
|
C
|
D:SER153
|
4.1
|
29.9
|
1.0
|
CG
|
D:GLU152
|
4.2
|
31.8
|
1.0
|
N
|
D:ASP154
|
4.2
|
30.0
|
1.0
|
CB
|
D:GLU152
|
4.2
|
30.1
|
1.0
|
CD
|
D:LYS123
|
4.3
|
32.1
|
1.0
|
N
|
D:GLU125
|
4.3
|
27.6
|
1.0
|
CG
|
D:GLU125
|
4.3
|
28.6
|
1.0
|
CA
|
D:TRP124
|
4.3
|
27.7
|
1.0
|
CG
|
D:LYS123
|
4.3
|
30.2
|
1.0
|
O
|
D:LYS123
|
4.3
|
28.5
|
1.0
|
CD
|
D:GLU125
|
4.3
|
30.4
|
1.0
|
C
|
D:TRP124
|
4.4
|
27.8
|
1.0
|
CB
|
D:ASP154
|
4.5
|
30.0
|
1.0
|
C
|
D:LYS123
|
4.6
|
28.6
|
1.0
|
N
|
D:TRP124
|
4.7
|
28.1
|
1.0
|
NZ
|
D:LYS123
|
4.7
|
34.0
|
1.0
|
O
|
D:SER153
|
4.7
|
29.8
|
1.0
|
CB
|
D:GLU125
|
4.8
|
27.7
|
1.0
|
CA
|
D:GLU152
|
4.8
|
29.9
|
1.0
|
CB
|
D:LYS123
|
4.9
|
29.3
|
1.0
|
|
Iodine binding site 10 out
of 12 in 4fsl
Go back to
Iodine Binding Sites List in 4fsl
Iodine binding site 10 out
of 12 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 Iodine with other atoms in the I binding
site number 10 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:I502
b:70.0
occ:1.00
|
NH2
|
E:ARG283
|
3.2
|
23.8
|
1.0
|
N
|
E:ASN281
|
3.6
|
20.9
|
1.0
|
CB
|
E:ASN281
|
3.7
|
20.5
|
1.0
|
CG
|
E:ASN281
|
3.8
|
19.7
|
1.0
|
C22
|
E:0VB501
|
3.9
|
22.6
|
1.0
|
CG2
|
E:THR279
|
3.9
|
21.0
|
1.0
|
C04
|
E:0VB501
|
4.0
|
21.2
|
1.0
|
ND2
|
E:ASN281
|
4.0
|
18.6
|
1.0
|
CA
|
E:ASN281
|
4.3
|
20.8
|
1.0
|
N
|
E:THR280
|
4.3
|
21.2
|
1.0
|
CB
|
E:THR280
|
4.4
|
20.9
|
1.0
|
O31
|
E:0VB501
|
4.4
|
22.2
|
1.0
|
CZ
|
E:ARG283
|
4.4
|
24.1
|
1.0
|
OD1
|
E:ASN281
|
4.4
|
19.8
|
1.0
|
CD
|
E:ARG283
|
4.5
|
23.5
|
1.0
|
C12
|
E:0VB501
|
4.6
|
21.2
|
1.0
|
CA
|
E:THR280
|
4.6
|
21.1
|
1.0
|
C
|
E:THR280
|
4.6
|
21.0
|
1.0
|
CG
|
E:ARG283
|
4.6
|
23.5
|
1.0
|
OG
|
E:SER373
|
4.7
|
24.3
|
1.0
|
C02
|
E:0VB501
|
4.8
|
20.7
|
1.0
|
NE
|
E:ARG283
|
4.9
|
24.0
|
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 17:45:40 2024
|