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Bromine in PDB 7e0s: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23):
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-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23), PDB code: 7e0s 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) 53.95 / 2.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.686, 96.345, 130.226, 90, 90, 90
R / Rfree (%) 18.8 / 24.9

Other elements in 7e0s:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23) 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-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23) (pdb code 7e0s). 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-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23), PDB code: 7e0s:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7e0s

Go back to Bromine Binding Sites List in 7e0s
Bromine binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23)


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-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:51.5
occ:1.00
 BR1 A:HU6502 0.0 51.5 1.0
C02 A:HU6502 1.9 46.5 1.0
C16 A:HU6502 2.7 44.3 1.0
C03 A:HU6502 2.9 46.5 1.0
SG A:CYS129 3.7 50.3 1.0
CG2 A:VAL130 3.8 54.4 1.0
C06 A:HU6502 3.9 56.2 1.0
CE2 A:PHE163 4.0 49.6 1.0
CE1 A:PHE164 4.1 47.9 1.0
CD1 A:TYR126 4.1 39.5 1.0
C04 A:HU6502 4.2 40.1 1.0
CD1 A:PHE164 4.4 46.2 1.0
C05 A:HU6502 4.6 46.1 1.0
CZ A:PHE163 4.6 52.3 1.0
CD1 A:LEU234 4.7 49.7 1.0
CD2 A:LEU234 4.8 56.2 1.0
CA A:TYR126 4.8 52.8 1.0
CE1 A:TYR126 4.8 45.1 1.0
N A:SER263 4.8 50.8 1.0
CD2 A:PHE163 4.8 46.3 1.0
N07 A:HU6502 4.8 55.3 1.0
CB A:TYR126 4.9 45.2 1.0
CG A:TYR126 4.9 39.5 1.0
C A:GLY262 5.0 53.9 1.0

Bromine binding site 2 out of 2 in 7e0s

Go back to Bromine Binding Sites List in 7e0s
Bromine binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23)


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-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (23) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:50.5
occ:1.00
 BR1 B:HU6502 0.0 50.5 1.0
C02 B:HU6502 1.9 65.8 1.0
C16 B:HU6502 2.7 58.9 1.0
C03 B:HU6502 2.9 61.2 1.0
SG B:CYS129 3.6 41.5 1.0
CG2 B:VAL130 3.8 36.3 1.0
CE2 B:PHE163 3.9 57.1 1.0
CE1 B:PHE164 4.0 50.6 1.0
C06 B:HU6502 4.0 55.1 1.0
CD1 B:TYR126 4.1 41.1 1.0
C04 B:HU6502 4.1 42.2 1.0
CD1 B:PHE164 4.3 44.2 1.0
CD1 B:LEU234 4.3 43.5 1.0
C05 B:HU6502 4.6 48.5 1.0
CD2 B:PHE163 4.6 48.3 1.0
CE1 B:TYR126 4.7 40.1 1.0
CA B:TYR126 4.7 48.3 1.0
CZ B:PHE163 4.7 57.0 1.0
N07 B:HU6502 4.9 50.3 1.0
CG B:TYR126 4.9 39.5 1.0
N B:SER263 4.9 40.8 1.0
CD2 B:LEU234 5.0 55.2 1.0
CB B:TYR126 5.0 41.5 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 03:43:48 2024

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