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: Sat Dec 12 02:33:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy