Bromine in PDB 6e41: Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog

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

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog, PDB code: 6e41 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) 55.25 / 2.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.916, 201.722, 114.893, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 25.1

Other elements in 6e41:

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

Fluorine (F) 6 atoms
Iron (Fe) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog (pdb code 6e41). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog, PDB code: 6e41:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 1 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:57.8
occ:1.00
 BR A:HQS502 0.0 57.8 1.0
C22 A:HQS502 1.9 54.5 1.0
C23 A:HQS502 2.9 45.6 1.0
C21 A:HQS502 2.9 54.6 1.0
F25 A:HQS502 3.1 56.6 1.0
SG A:CYS129 3.6 38.7 1.0
CA A:GLY262 3.7 40.5 1.0
C A:GLY262 3.8 50.6 1.0
CA A:TYR126 4.2 37.9 1.0
N A:SER263 4.2 47.1 1.0
CD1 A:LEU234 4.2 36.1 1.0
O A:GLY262 4.2 49.6 1.0
N A:TYR126 4.2 37.2 1.0
C20 A:HQS502 4.2 46.5 1.0
C18 A:HQS502 4.2 50.9 1.0
CD2 A:LEU234 4.3 36.2 1.0
CB A:TYR126 4.6 37.7 1.0
CG A:LEU234 4.6 35.5 1.0
C19 A:HQS502 4.7 50.2 1.0
CB A:LEU234 4.7 39.4 1.0
CD1 A:TYR126 4.7 47.6 1.0
N A:GLY262 4.8 40.6 1.0
C A:VAL125 4.8 38.6 1.0
CA A:SER263 4.8 50.4 1.0
N06 A:HQS502 4.8 57.6 1.0

Bromine binding site 2 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 2 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:77.9
occ:1.00
 BR A:HQS503 0.0 77.9 1.0
C22 A:HQS503 2.0 46.0 1.0
C23 A:HQS503 2.9 46.5 1.0
C21 A:HQS503 2.9 50.4 1.0
F25 A:HQS503 3.1 49.6 1.0
O A:ASP219 4.2 32.3 1.0
C18 A:HQS503 4.3 47.9 1.0
C20 A:HQS503 4.3 43.9 1.0
C A:HIS220 4.3 40.8 1.0
N A:VAL221 4.5 39.8 1.0
O A:HIS220 4.5 43.9 1.0
CB A:ASN222 4.5 41.4 1.0
CA A:HIS220 4.6 42.9 1.0
N A:ASN222 4.6 40.2 1.0
C A:VAL221 4.7 44.5 1.0
C A:ASP219 4.7 40.2 1.0
C19 A:HQS503 4.8 46.2 1.0
N A:HIS220 4.8 38.3 1.0
CA A:ASN222 4.9 40.3 1.0
O A:HIS218 5.0 42.2 1.0

Bromine binding site 3 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 3 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:52.9
occ:1.00
 BR B:HQS502 0.0 52.9 1.0
C22 B:HQS502 1.9 44.7 1.0
C21 B:HQS502 2.9 49.3 1.0
C23 B:HQS502 2.9 40.7 1.0
F25 B:HQS502 3.0 53.1 1.0
SG B:CYS129 3.7 39.5 1.0
CA B:GLY262 3.7 43.3 1.0
C B:GLY262 3.8 46.1 1.0
N B:SER263 4.0 43.5 1.0
C20 B:HQS502 4.2 45.3 1.0
C18 B:HQS502 4.2 45.0 1.0
CD2 B:LEU234 4.2 38.4 1.0
CA B:TYR126 4.3 30.8 1.0
O B:GLY262 4.3 53.5 1.0
CD1 B:LEU234 4.4 41.5 1.0
N B:TYR126 4.4 36.6 1.0
C19 B:HQS502 4.7 44.0 1.0
CA B:SER263 4.7 45.0 1.0
CG B:LEU234 4.7 36.5 1.0
CB B:TYR126 4.7 35.4 1.0
CD1 B:TYR126 4.8 34.7 1.0
N B:GLY262 4.8 43.0 1.0
CB B:LEU234 4.8 37.0 1.0
C B:VAL125 4.9 37.3 1.0
N06 B:HQS502 4.9 51.0 1.0

Bromine binding site 4 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 4 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br502

b:57.7
occ:1.00
 BR C:HQS502 0.0 57.7 1.0
C22 C:HQS502 1.9 50.1 1.0
C21 C:HQS502 2.9 52.1 1.0
C23 C:HQS502 2.9 44.9 1.0
F25 C:HQS502 3.1 58.7 1.0
SG C:CYS129 3.6 36.3 1.0
CA C:GLY262 3.7 41.8 1.0
C C:GLY262 3.7 51.0 1.0
O C:GLY262 4.0 54.2 1.0
N C:SER263 4.1 46.0 1.0
CA C:TYR126 4.2 36.3 1.0
C20 C:HQS502 4.2 50.5 1.0
CD1 C:LEU234 4.2 39.9 1.0
C18 C:HQS502 4.2 47.5 1.0
N C:TYR126 4.2 34.7 1.0
CD2 C:LEU234 4.2 37.1 1.0
CB C:TYR126 4.6 40.8 1.0
CG C:LEU234 4.6 34.9 1.0
CD1 C:TYR126 4.7 43.2 1.0
C19 C:HQS502 4.7 49.8 1.0
N C:GLY262 4.7 41.1 1.0
C C:VAL125 4.8 35.4 1.0
CB C:LEU234 4.8 37.8 1.0
CA C:SER263 4.8 50.2 1.0
OE1 C:GLN266 4.8 37.8 1.0

Bromine binding site 5 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 5 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br503

b:69.2
occ:1.00
 BR C:HQS503 0.0 69.2 1.0
C22 C:HQS503 2.0 49.5 1.0
C21 C:HQS503 2.9 52.6 1.0
C23 C:HQS503 2.9 45.7 1.0
F25 C:HQS503 3.1 54.0 1.0
C C:HIS220 4.2 42.7 1.0
O C:ASP219 4.2 35.8 1.0
C18 C:HQS503 4.2 53.0 1.0
C20 C:HQS503 4.2 49.5 1.0
N C:VAL221 4.3 36.1 1.0
CA C:HIS220 4.4 44.0 1.0
O C:HIS220 4.5 42.5 1.0
CB C:ASN222 4.5 47.5 1.0
C C:ASP219 4.6 43.2 1.0
N C:ASN222 4.6 41.9 1.0
C C:VAL221 4.6 40.7 1.0
N C:HIS220 4.6 38.3 1.0
O C:HIS218 4.6 46.4 1.0
C19 C:HQS503 4.7 50.1 1.0
CA C:VAL221 4.9 37.8 1.0
O C:VAL221 5.0 38.2 1.0

Bromine binding site 6 out of 6 in 6e41

Go back to Bromine Binding Sites List in 6e41
Bromine binding site 6 out of 6 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and An Epacadostat Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br502

b:52.5
occ:1.00
 BR D:HQS502 0.0 52.5 1.0
C22 D:HQS502 1.9 47.9 1.0
C21 D:HQS502 2.9 53.3 1.0
C23 D:HQS502 2.9 38.8 1.0
F25 D:HQS502 3.1 52.1 1.0
SG D:CYS129 3.6 40.8 1.0
CA D:GLY262 3.8 43.4 1.0
C D:GLY262 3.9 45.9 1.0
N D:SER263 4.1 42.8 1.0
C20 D:HQS502 4.2 49.1 1.0
C18 D:HQS502 4.2 44.4 1.0
CD2 D:LEU234 4.2 37.8 1.0
CD1 D:LEU234 4.2 36.7 1.0
CA D:TYR126 4.3 32.6 1.0
N D:TYR126 4.3 35.6 1.0
O D:GLY262 4.3 49.4 1.0
CG D:LEU234 4.6 40.3 1.0
C19 D:HQS502 4.7 43.6 1.0
C D:VAL125 4.7 36.7 1.0
CB D:TYR126 4.8 34.6 1.0
N D:GLY262 4.8 46.0 1.0
CB D:LEU234 4.8 40.3 1.0
CA D:SER263 4.8 43.8 1.0
CD1 D:TYR126 4.9 38.7 1.0
N06 D:HQS502 4.9 49.2 1.0
CE1 D:PHE164 5.0 36.8 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 02:33:17 2020

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