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Bromine in PDB 7e0u: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39):
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39), PDB code: 7e0u 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) 74.45 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.487, 91.503, 128.074, 90, 90, 90
R / Rfree (%) 19 / 24.8

Other elements in 7e0u:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
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 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) (pdb code 7e0u). 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 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39), PDB code: 7e0u:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7e0u

Go back to Bromine Binding Sites List in 7e0u
Bromine binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)


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 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:44.1
occ:1.00
 BR1 A:HUC502 0.0 44.1 1.0
C02 A:HUC502 1.9 53.3 1.0
C03 A:HUC502 2.8 46.3 1.0
C19 A:HUC502 2.9 41.4 1.0
SG A:CYS129 3.4 41.7 1.0
CG2 A:VAL130 3.7 50.4 1.0
CD1 A:TYR126 4.0 37.1 1.0
C04 A:HUC502 4.1 38.6 1.0
CE2 A:PHE163 4.1 43.3 1.0
C18 A:HUC502 4.2 45.9 1.0
CE1 A:PHE164 4.2 42.6 1.0
CD1 A:PHE164 4.4 35.2 1.0
CA A:TYR126 4.5 42.2 1.0
CD2 A:LEU234 4.6 47.1 1.0
C14 A:HUC502 4.6 48.0 1.0
CE1 A:TYR126 4.7 42.0 1.0
CB A:TYR126 4.7 44.5 1.0
CD1 A:LEU234 4.7 44.7 1.0
CG A:TYR126 4.8 39.0 1.0
CD2 A:PHE163 4.8 43.4 1.0
N A:SER263 4.8 44.9 1.0
C A:GLY262 4.9 45.5 1.0
CZ A:PHE163 5.0 46.2 1.0
CB A:VAL130 5.0 52.1 1.0

Bromine binding site 2 out of 2 in 7e0u

Go back to Bromine Binding Sites List in 7e0u
Bromine binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)


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 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:51.9
occ:1.00
 BR1 B:HUC502 0.0 51.9 1.0
C02 B:HUC502 1.9 61.8 1.0
C03 B:HUC502 2.8 52.6 1.0
C19 B:HUC502 2.8 51.1 1.0
SG B:CYS129 3.4 50.7 1.0
CG2 B:VAL130 3.7 50.2 1.0
CE2 B:PHE163 3.9 50.7 1.0
CD1 B:TYR126 4.0 54.3 1.0
C04 B:HUC502 4.1 54.0 1.0
C18 B:HUC502 4.1 51.8 1.0
CE1 B:PHE164 4.2 53.5 1.0
CA B:TYR126 4.4 54.6 1.0
CD1 B:PHE164 4.6 54.7 1.0
CZ B:PHE163 4.6 52.2 1.0
C14 B:HUC502 4.6 45.3 1.0
CD1 B:LEU234 4.6 51.9 1.0
CB B:TYR126 4.7 50.1 1.0
CD2 B:LEU234 4.8 60.5 1.0
CE1 B:TYR126 4.8 51.8 1.0
N B:SER263 4.8 56.5 1.0
CG B:TYR126 4.8 37.4 1.0
CD2 B:PHE163 4.8 42.5 1.0
C B:GLY262 4.8 52.5 1.0
CB B:VAL130 4.9 53.5 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 03:44:11 2024

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