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Fluorine in PDB 3hf8: Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe

Enzymatic activity of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe

All present enzymatic activity of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe:
1.14.16.4;

Protein crystallography data

The structure of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe, PDB code: 3hf8 was solved by L.W.Tari, R.V.Swanson, M.J.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.278, 58.238, 56.554, 90.00, 97.15, 90.00
R / Rfree (%) 19.7 / 24.1

Other elements in 3hf8:

The structure of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe (pdb code 3hf8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe, PDB code: 3hf8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3hf8

Go back to Fluorine Binding Sites List in 3hf8
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe


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 Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:42.6
occ:1.00
 F19 A:ML0401 0.0 42.6 1.0
C15 A:ML0401 1.3 41.6 1.0
F18 A:ML0401 2.1 42.8 1.0
F17 A:ML0401 2.2 43.3 1.0
C14 A:ML0401 2.3 41.1 1.0
O16 A:ML0401 2.7 35.0 1.0
CB A:CYS364 3.2 37.3 1.0
CE1 A:PHE313 3.4 23.0 1.0
C20 A:ML0401 3.6 33.7 1.0
C11 A:ML0401 3.6 41.9 1.0
O A:CYS364 3.6 37.9 1.0
CG2 A:ILE366 3.7 39.4 1.0
CZ A:PHE313 3.8 22.2 1.0
C A:CYS364 3.8 37.7 1.0
CD1 A:PHE313 4.0 21.6 1.0
CA A:CYS364 4.2 37.4 1.0
N25 A:ML0401 4.2 31.4 1.0
O A:LEU365 4.2 37.8 1.0
O A:HOH719 4.3 46.7 1.0
C21 A:ML0401 4.4 32.2 1.0
N A:LEU365 4.4 37.7 1.0
C A:LEU365 4.4 38.0 1.0
C12 A:ML0401 4.4 42.5 1.0
C10 A:ML0401 4.5 42.3 1.0
CG1 A:ILE366 4.5 39.5 1.0
SG A:CYS364 4.6 35.8 1.0
CB A:ILE366 4.6 39.0 1.0
CE2 A:PHE313 4.7 22.5 1.0
N A:ILE366 4.7 38.3 1.0
CA A:LEU365 4.9 37.8 1.0
CG A:PHE313 4.9 22.2 1.0

Fluorine binding site 2 out of 4 in 3hf8

Go back to Fluorine Binding Sites List in 3hf8
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe


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 Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:42.8
occ:1.00
 F18 A:ML0401 0.0 42.8 1.0
C15 A:ML0401 1.3 41.6 1.0
F19 A:ML0401 2.1 42.6 1.0
F17 A:ML0401 2.2 43.3 1.0
C14 A:ML0401 2.3 41.1 1.0
C11 A:ML0401 2.8 41.9 1.0
O16 A:ML0401 2.8 35.0 1.0
C10 A:ML0401 3.1 42.3 1.0
CG2 A:ILE366 3.4 39.4 1.0
C12 A:ML0401 3.7 42.5 1.0
CG1 A:ILE366 3.7 39.5 1.0
O A:HOH707 4.0 54.7 1.0
O A:HOH649 4.0 69.6 1.0
C20 A:ML0401 4.2 33.7 1.0
C9 A:ML0401 4.2 43.3 1.0
CB A:ILE366 4.2 39.0 1.0
O A:CYS364 4.4 37.9 1.0
C13 A:ML0401 4.7 43.1 1.0
CB A:CYS364 4.9 37.3 1.0
C8 A:ML0401 4.9 43.5 1.0
CD1 A:ILE366 5.0 40.1 1.0
N25 A:ML0401 5.0 31.4 1.0

Fluorine binding site 3 out of 4 in 3hf8

Go back to Fluorine Binding Sites List in 3hf8
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:43.3
occ:1.00
 F17 A:ML0401 0.0 43.3 1.0
C15 A:ML0401 1.3 41.6 1.0
F19 A:ML0401 2.2 42.6 1.0
F18 A:ML0401 2.2 42.8 1.0
C14 A:ML0401 2.3 41.1 1.0
C11 A:ML0401 2.9 41.9 1.0
C12 A:ML0401 3.1 42.5 1.0
O A:HOH719 3.2 46.7 1.0
O A:HOH707 3.2 54.7 1.0
O16 A:ML0401 3.5 35.0 1.0
CB A:CYS364 3.6 37.3 1.0
C10 A:ML0401 4.0 42.3 1.0
O A:HOH601 4.1 72.6 1.0
C13 A:ML0401 4.2 43.1 1.0
O A:CYS364 4.4 37.9 1.0
SG A:CYS364 4.5 35.8 1.0
C20 A:ML0401 4.6 33.7 1.0
O A:HOH485 4.6 34.8 1.0
N25 A:ML0401 4.8 31.4 1.0
CA A:CYS364 4.8 37.4 1.0
C A:CYS364 4.8 37.7 1.0
CE1 A:PHE313 4.9 23.0 1.0
C9 A:ML0401 4.9 43.3 1.0
CD1 A:PHE313 5.0 21.6 1.0
O A:HOH649 5.0 69.6 1.0

Fluorine binding site 4 out of 4 in 3hf8

Go back to Fluorine Binding Sites List in 3hf8
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Tryoptophan Hydroxylase Type 1 with Bound Lp-533401 and Fe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:45.1
occ:1.00
 F7 A:ML0401 0.0 45.1 1.0
C5 A:ML0401 1.3 44.9 1.0
C6 A:ML0401 2.4 44.7 1.0
C4 A:ML0401 2.4 44.5 1.0
C1 A:ML0401 3.6 44.2 1.0
C3 A:ML0401 3.7 43.4 1.0
CB A:SER237 3.9 26.6 1.0
CA A:SER237 4.0 26.4 1.0
O A:HOH702 4.0 64.3 1.0
CD A:PRO238 4.1 25.4 1.0
C2 A:ML0401 4.1 44.2 1.0
N A:SER237 4.8 26.8 1.0
O A:HOH627 4.9 53.8 1.0
C8 A:ML0401 4.9 43.5 1.0

Reference:

G.Cianchetta, T.Stouch, W.Yu, Z.C.Shi, L.W.Tari, R.V.Swanson, M.J.Hunter, I.D.Hoffman, Q.Liu. Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed By Co-Crystal Structures and Kinetic Analysis. Curr Chem Genomics V. 4 19 2010.
ISSN: ESSN 1875-3973
PubMed: 20556201
DOI: 10.2174/1875397301004010019
Page generated: Sun Dec 13 11:47:46 2020

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