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Bromine in PDB 7e0t: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36):
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36), PDB code: 7e0t was solved by G.-B.Li, X.-L.Ning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.73 / 2.14
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.897, 97.105, 131.601, 90, 90, 90
R / Rfree (%) 21.3 / 27.2

Other elements in 7e0t:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36) also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36) (pdb code 7e0t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36), PDB code: 7e0t:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7e0t

Go back to Bromine Binding Sites List in 7e0t
Bromine binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36)


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-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:58.9
occ:1.00
 BR7 A:HU9502 0.0 58.9 1.0
C05 A:HU9502 2.0 57.3 1.0
C06 A:HU9502 2.8 55.4 1.0
C04 A:HU9502 3.0 46.7 1.0
N08 A:HU9502 3.2 53.0 1.0
C A:GLY262 3.7 60.3 1.0
SG A:CYS129 3.7 55.5 1.0
O A:GLY262 3.9 66.4 1.0
N A:SER263 4.0 60.1 1.0
CA A:GLY262 4.0 54.2 1.0
CD2 A:LEU234 4.0 60.3 1.0
CD1 A:LEU234 4.1 53.0 1.0
C01 A:HU9502 4.1 50.5 1.0
C03 A:HU9502 4.3 53.4 1.0
CG A:LEU234 4.4 56.9 1.0
CE2 A:PHE163 4.5 56.7 1.0
CB A:LEU234 4.5 53.8 1.0
CA A:SER263 4.6 58.7 1.0
C09 A:HU9502 4.6 56.3 1.0
C02 A:HU9502 4.7 52.7 1.0
CE1 A:PHE164 4.8 53.9 1.0
C A:SER263 4.9 54.0 1.0
C15 A:HU9502 5.0 68.3 1.0

Bromine binding site 2 out of 2 in 7e0t

Go back to Bromine Binding Sites List in 7e0t
Bromine binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36)


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-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((5-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (36) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:62.3
occ:1.00
 BR7 B:HU9502 0.0 62.3 1.0
C05 B:HU9502 1.9 57.0 1.0
C06 B:HU9502 2.8 61.1 1.0
C04 B:HU9502 2.9 46.9 1.0
N08 B:HU9502 3.1 51.9 1.0
C B:GLY262 3.8 55.7 1.0
SG B:CYS129 3.9 56.6 1.0
N B:SER263 4.0 53.3 1.0
CA B:GLY262 4.0 52.6 1.0
CD1 B:LEU234 4.0 58.2 1.0
O B:GLY262 4.0 54.5 1.0
C01 B:HU9502 4.1 48.1 1.0
C03 B:HU9502 4.3 51.4 1.0
CE2 B:PHE163 4.4 50.0 1.0
CD2 B:LEU234 4.5 48.0 1.0
C09 B:HU9502 4.5 55.2 1.0
CA B:SER263 4.5 55.2 1.0
CG B:LEU234 4.6 62.4 1.0
CB B:LEU234 4.7 58.2 1.0
C02 B:HU9502 4.7 55.4 1.0
C15 B:HU9502 4.8 65.9 1.0
N B:GLY262 4.9 56.9 1.0
CZ B:PHE163 4.9 61.0 1.0
CE1 B:PHE164 4.9 52.5 1.0
C10 B:HU9502 5.0 56.6 1.0

Reference:

X.L.Ning, Y.Z.Li, C.Huo, J.Deng, C.Gao, K.R.Zhu, M.Wang, Y.X.Wu, J.L.Yu, Y.L.Ren, Z.Y.Luo, G.Li, Y.Chen, S.Y.Wang, C.Peng, L.L.Yang, Z.Y.Wang, Y.Wu, S.Qian, G.B.Li. X-Ray Structure-Guided Discovery of A Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (Hido/Htdo) Inhibitor That Shows Activity in A Mouse Model of Parkinson'S Disease. J.Med.Chem. V. 64 8303 2021.
ISSN: ISSN 0022-2623
PubMed: 34110158
DOI: 10.1021/ACS.JMEDCHEM.1C00303
Page generated: Thu Jul 11 03:44:05 2024

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