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Bromine in PDB 6e40: Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat

Enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat, PDB code: 6e40 was solved by S.Luo, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.86 / 2.31
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.367, 200.144, 114.741, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 25.4

Other elements in 6e40:

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Iron (Fe) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat (pdb code 6e40). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat, PDB code: 6e40:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 6e40

Go back to Bromine Binding Sites List in 6e40
Bromine binding site 1 out of 3 in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:78.4
occ:1.00
 BR8 A:BBJ502 0.0 78.4 1.0
C2 A:BBJ502 1.9 66.8 1.0
C3 A:BBJ502 2.9 67.9 1.0
C1 A:BBJ502 2.9 63.6 1.0
F7 A:BBJ502 3.1 68.5 1.0
CA A:GLY262 3.5 56.4 1.0
SG A:CYS129 3.6 44.6 1.0
N A:SER263 3.7 63.6 1.0
C A:GLY262 3.7 65.1 1.0
N A:TYR126 3.9 43.4 1.0
CA A:TYR126 4.0 44.1 1.0
C4 A:BBJ502 4.2 61.2 1.0
C6 A:BBJ502 4.2 67.0 1.0
CD1 A:LEU234 4.3 47.4 1.0
CD2 A:LEU234 4.3 40.8 1.0
O A:GLY262 4.4 72.5 1.0
C A:VAL125 4.4 40.7 1.0
CB A:TYR126 4.5 46.4 1.0
CA A:SER263 4.6 69.4 1.0
N A:GLY262 4.6 56.3 1.0
CG A:LEU234 4.6 47.5 1.0
CB A:LEU234 4.7 45.4 1.0
C5 A:BBJ502 4.7 61.5 1.0
OE1 A:GLN266 4.8 48.0 1.0
CD1 A:TYR126 4.8 55.5 1.0
O A:VAL125 4.8 38.0 1.0
N17 A:BBJ502 4.9 71.8 1.0
C A:SER263 4.9 69.6 1.0

Bromine binding site 2 out of 3 in 6e40

Go back to Bromine Binding Sites List in 6e40
Bromine binding site 2 out of 3 in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:72.3
occ:1.00
 BR8 B:BBJ502 0.0 72.3 1.0
C2 B:BBJ502 2.0 59.2 1.0
C1 B:BBJ502 2.9 54.0 1.0
C3 B:BBJ502 2.9 64.3 1.0
F7 B:BBJ502 3.1 66.1 1.0
CA B:GLY262 3.5 54.2 1.0
SG B:CYS129 3.7 45.0 1.0
C B:GLY262 3.7 58.2 1.0
N B:SER263 3.8 56.6 1.0
C6 B:BBJ502 4.2 59.9 1.0
C4 B:BBJ502 4.2 56.6 1.0
CD2 B:LEU234 4.2 45.6 1.0
CD1 B:LEU234 4.3 52.8 1.0
CA B:TYR126 4.3 40.0 1.0
N B:TYR126 4.3 40.1 1.0
O B:GLY262 4.4 62.0 1.0
CG B:LEU234 4.6 46.3 1.0
CB B:TYR126 4.7 44.9 1.0
CA B:SER263 4.7 61.2 1.0
C5 B:BBJ502 4.7 56.3 1.0
N B:GLY262 4.7 53.3 1.0
CB B:LEU234 4.7 45.2 1.0
CD1 B:TYR126 4.8 46.8 1.0
N17 B:BBJ502 4.8 64.4 1.0
C B:VAL125 4.8 39.0 1.0
C B:SER263 5.0 63.3 1.0

Bromine binding site 3 out of 3 in 6e40

Go back to Bromine Binding Sites List in 6e40
Bromine binding site 3 out of 3 in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complexed with Ferric Heme and Epacadostat within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br502

b:67.4
occ:1.00
 BR8 D:BBJ502 0.0 67.4 1.0
C2 D:BBJ502 2.0 58.2 1.0
C3 D:BBJ502 2.9 59.5 1.0
C1 D:BBJ502 2.9 52.7 1.0
F7 D:BBJ502 3.1 63.0 1.0
CA D:GLY262 3.6 52.8 1.0
SG D:CYS129 3.7 43.3 1.0
C D:GLY262 3.8 56.3 1.0
N D:SER263 4.0 51.1 1.0
CD1 D:LEU234 4.0 48.7 1.0
CA D:TYR126 4.2 40.9 1.0
N D:TYR126 4.2 43.8 1.0
C4 D:BBJ502 4.2 56.8 1.0
C6 D:BBJ502 4.2 55.7 1.0
CD2 D:LEU234 4.3 48.5 1.0
O D:GLY262 4.4 58.6 1.0
CG D:LEU234 4.6 47.9 1.0
C D:VAL125 4.6 39.8 1.0
CA D:SER263 4.7 56.9 1.0
CB D:LEU234 4.7 44.5 1.0
CB D:TYR126 4.7 45.4 1.0
N D:GLY262 4.7 53.9 1.0
C5 D:BBJ502 4.8 50.8 1.0
CD1 D:TYR126 4.8 46.4 1.0
N17 D:BBJ502 4.9 60.9 1.0
OE1 D:GLN266 4.9 45.7 1.0
O D:VAL125 5.0 35.7 1.0

Reference:

S.Luo, K.Xu, S.Xiang, J.Chen, C.Chen, C.Guo, Y.Tong, L.Tong. High-Resolution Structures of Inhibitor Complexes of Human Indoleamine 2,3-Dioxygenase 1 in A New Crystal Form. Acta Crystallogr F Struct V. 74 717 2018BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 30387777
DOI: 10.1107/S2053230X18012955
Page generated: Thu Jul 11 01:45:43 2024

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