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Fluorine in PDB 4kh2: Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride

Enzymatic activity of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride

All present enzymatic activity of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride:
3.2.1.76;

Protein crystallography data

The structure of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride, PDB code: 4kh2 was solved by H.Bie, J.Yin, X.He, A.R.Kermode, E.D.Goddard-Borger, S.G.Withers, M.N.G.James, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.72 / 2.36
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 258.839, 258.839, 71.362, 90.00, 90.00, 120.00
R / Rfree (%) 22 / 26.1

Other elements in 4kh2:

The structure of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride (pdb code 4kh2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride, PDB code: 4kh2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kh2

Go back to Fluorine Binding Sites List in 4kh2
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F911

b:43.7
occ:1.00
F2 A:FIF911 0.0 43.7 1.0
C2 A:FIF911 1.4 44.6 1.0
C1 A:FIF911 2.4 44.9 1.0
C3 A:FIF911 2.4 44.1 1.0
OE2 A:GLU299 2.8 43.5 1.0
ND2 A:ASN181 2.9 31.0 1.0
O3 A:FIF911 3.0 42.1 1.0
NE2 A:HIS91 3.1 31.2 1.0
CE1 A:HIS91 3.4 30.8 1.0
CG A:ASN181 3.6 32.1 1.0
OD1 A:ASN181 3.6 31.9 1.0
CD A:GLU299 3.6 42.7 1.0
O5 A:FIF911 3.7 46.0 1.0
C4 A:FIF911 3.7 45.5 1.0
OE2 A:GLU182 3.9 35.4 1.0
OE1 A:GLU299 4.1 43.2 1.0
C5 A:FIF911 4.1 45.9 1.0
OD2 A:ASP349 4.1 29.4 1.0
NH1 A:ARG89 4.1 25.1 1.0
O4 A:FIF911 4.3 44.6 1.0
CD A:GLU182 4.3 36.1 1.0
NE2 A:HIS262 4.4 26.4 1.0
CD2 A:HIS91 4.4 30.2 1.0
CG A:GLU299 4.5 38.4 1.0
ND1 A:HIS91 4.6 31.1 1.0
CD2 A:HIS262 4.6 26.8 1.0
O A:HOH1058 4.7 16.3 1.0
OE1 A:GLU182 4.8 36.4 1.0
CG A:GLU182 4.9 34.7 1.0
CB A:ASN181 4.9 31.8 1.0

Fluorine binding site 2 out of 2 in 4kh2

Go back to Fluorine Binding Sites List in 4kh2
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Alpha-L-Iduronidase Complex with 2-Deoxy-2- Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F919

b:47.7
occ:1.00
F2 B:FIF919 0.0 47.7 1.0
C2 B:FIF919 1.4 46.8 1.0
C3 B:FIF919 2.4 46.7 1.0
C1 B:FIF919 2.4 46.1 1.0
O3 B:FIF919 2.9 47.4 1.0
OE2 B:GLU299 2.9 44.0 1.0
ND2 B:ASN181 2.9 28.7 1.0
NE2 B:HIS91 3.2 29.0 1.0
OD1 B:ASN181 3.4 29.2 1.0
CG B:ASN181 3.5 29.2 1.0
O5 B:FIF919 3.7 46.6 1.0
CE1 B:HIS91 3.7 29.8 1.0
C4 B:FIF919 3.7 46.9 1.0
CD B:GLU299 3.9 41.8 1.0
C5 B:FIF919 4.0 46.6 1.0
OE2 B:GLU182 4.1 38.6 1.0
CD B:GLU182 4.2 36.7 1.0
O B:HOH1119 4.2 24.7 1.0
OD2 B:ASP349 4.4 27.6 1.0
CD2 B:HIS91 4.4 28.5 1.0
OE1 B:GLU182 4.4 37.4 1.0
O4 B:FIF919 4.5 46.8 1.0
OE1 B:GLU299 4.5 42.9 1.0
NH1 B:ARG89 4.5 30.3 1.0
CG B:GLU182 4.6 35.4 1.0
NE2 B:HIS262 4.6 32.3 1.0
CD2 B:HIS262 4.8 31.8 1.0
CB B:ASN181 4.8 28.3 1.0
CG B:GLU299 4.9 39.1 1.0
O3 B:MAN910 4.9 62.4 1.0
ND1 B:HIS91 5.0 29.1 1.0

Reference:

H.Bie, J.Yin, X.He, A.R.Kermode, E.D.Goddard-Borger, S.G.Withers, M.N.James. Insights Into Mucopolysaccharidosis I From the Structure and Action of Alpha-L-Iduronidase. Nat.Chem.Biol. V. 9 739 2013.
ISSN: ISSN 1552-4450
PubMed: 24036510
DOI: 10.1038/NCHEMBIO.1357
Page generated: Sun Dec 13 12:06:19 2020

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