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Bromine in PDB 7ah6: Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752

Enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752, PDB code: 7ah6 was solved by U.F.Roehrig, A.Reynaud, F.Pojer, O.Michielin, V.Zoete, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.86 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.811, 91.723, 127.31, 90, 90, 90
R / Rfree (%) 22.2 / 27.6

Other elements in 7ah6:

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 (pdb code 7ah6). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752, PDB code: 7ah6:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 7ah6

Go back to Bromine Binding Sites List in 7ah6
Bromine binding site 1 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:46.2
occ:0.81
 BR1 A:RCW502 0.0 46.2 0.8
C3 A:RCW502 1.9 50.2 0.8
C4 A:RCW502 2.9 51.8 0.8
C2 A:RCW502 2.9 44.9 0.8
SG A:CYS129 3.5 51.0 1.0
C A:GLY262 3.6 49.8 1.0
CA A:GLY262 3.7 47.0 1.0
O A:GLY262 3.8 56.2 1.0
N A:SER263 3.9 52.2 1.0
C5 A:RCW502 4.2 50.4 0.8
C1 A:RCW502 4.2 47.8 0.8
CD2 A:LEU234 4.3 48.3 1.0
CA A:TYR126 4.3 46.5 1.0
N A:TYR126 4.4 47.1 1.0
CD1 A:LEU234 4.4 44.8 1.0
CA A:SER263 4.6 47.7 1.0
CB A:TYR126 4.7 49.4 1.0
C6 A:RCW502 4.7 48.2 0.8
CE1 A:PHE164 4.8 49.2 1.0
C A:VAL125 4.8 45.5 1.0
CG A:LEU234 4.8 51.3 1.0
N A:GLY262 4.8 52.2 1.0
C A:SER263 4.9 48.4 1.0
CD1 A:TYR126 4.9 47.6 1.0
CB A:LEU234 4.9 53.5 1.0
O A:SER263 5.0 50.6 1.0

Bromine binding site 2 out of 4 in 7ah6

Go back to Bromine Binding Sites List in 7ah6
Bromine binding site 2 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:74.7
occ:0.83
 BR1 A:RCW503 0.0 74.7 0.8
C3 A:RCW503 1.9 40.4 0.8
C4 A:RCW503 2.9 42.0 0.8
C2 A:RCW503 2.9 35.4 0.8
CD2 A:PHE270 3.5 55.2 1.0
CA A:PHE270 3.6 50.9 1.0
O A:VAL269 3.8 64.3 1.0
CD2 A:PHE273 3.9 56.5 1.0
CD2 A:LEU339 4.0 44.6 1.0
CB A:PHE270 4.1 53.9 1.0
CD1 A:LEU342 4.2 40.7 1.0
CD2 A:LEU207 4.2 40.2 1.0
C5 A:RCW503 4.2 45.9 0.8
C1 A:RCW503 4.2 41.7 0.8
N A:PHE270 4.2 51.0 1.0
C A:VAL269 4.2 56.5 1.0
CG A:PHE270 4.3 50.5 1.0
CE2 A:PHE270 4.4 57.5 1.0
C A:PHE270 4.5 53.8 1.0
O A:PHE270 4.5 61.9 1.0
CE2 A:PHE273 4.5 53.6 1.0
C6 A:RCW503 4.7 46.8 0.8
CB A:ALA174 4.7 55.4 1.0
CG A:PHE273 4.8 54.1 1.0
CB A:PHE273 5.0 47.3 1.0

Bromine binding site 3 out of 4 in 7ah6

Go back to Bromine Binding Sites List in 7ah6
Bromine binding site 3 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:65.8
occ:0.89
 BR1 B:RCW502 0.0 65.8 0.9
C3 B:RCW502 1.9 51.1 0.9
C4 B:RCW502 2.9 57.5 0.9
C2 B:RCW502 2.9 45.0 0.9
SG B:CYS129 3.5 65.7 1.0
CA B:GLY262 3.7 62.6 1.0
C B:GLY262 3.7 66.3 1.0
N B:SER263 4.0 67.5 1.0
O B:GLY262 4.1 61.7 1.0
C5 B:RCW502 4.2 56.7 0.9
CD1 B:LEU234 4.2 51.3 1.0
C1 B:RCW502 4.2 52.2 0.9
CD2 B:LEU234 4.2 53.4 1.0
CA B:TYR126 4.4 63.5 1.0
N B:TYR126 4.5 63.5 1.0
CG B:LEU234 4.6 56.2 1.0
CB B:LEU234 4.6 55.6 1.0
C B:VAL125 4.7 61.1 1.0
CA B:SER263 4.7 64.8 1.0
C6 B:RCW502 4.7 54.4 0.9
N B:GLY262 4.8 72.8 1.0
CB B:TYR126 4.8 57.5 1.0
O B:VAL125 4.9 60.3 1.0
C B:SER263 4.9 59.7 1.0
O B:SER263 5.0 54.8 1.0
CD1 B:TYR126 5.0 60.4 1.0

Bromine binding site 4 out of 4 in 7ah6

Go back to Bromine Binding Sites List in 7ah6
Bromine binding site 4 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0752 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br503

b:110.5
occ:0.84
 BR1 B:RCW503 0.0 110.5 0.8
C3 B:RCW503 1.9 64.6 0.8
C2 B:RCW503 2.9 57.5 0.8
C4 B:RCW503 2.9 59.1 0.8
CD2 B:PHE270 3.3 77.8 1.0
CD2 B:LEU339 3.5 51.7 1.0
CA B:PHE270 3.9 67.8 1.0
CD2 B:PHE273 3.9 66.4 1.0
CB B:PHE270 4.1 71.7 1.0
CD2 B:LEU207 4.1 58.5 1.0
CE2 B:PHE270 4.2 70.9 1.0
CG B:PHE270 4.2 74.3 1.0
C5 B:RCW503 4.2 60.5 0.8
C1 B:RCW503 4.2 63.8 0.8
CD1 B:LEU342 4.3 64.7 1.0
O B:VAL269 4.6 67.5 1.0
O B:PHE270 4.6 65.0 1.0
CE2 B:PHE273 4.6 61.9 1.0
N B:PHE270 4.7 60.0 1.0
C6 B:RCW503 4.7 63.8 0.8
CG B:PHE273 4.7 56.9 1.0
CB B:PHE273 4.7 52.3 1.0
C B:PHE270 4.8 64.9 1.0
C B:VAL269 4.9 63.6 1.0

Reference:

U.F.Rohrig, S.R.Majjigapu, A.Reynaud, F.Pojer, N.Dilek, P.Reichenbach, K.Ascencao, M.Irving, G.Coukos, P.Vogel, O.Michielin, V.Zoete. Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.0C01968
Page generated: Thu Jul 11 03:26:55 2024

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