Bromine in PDB 7e0q: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22):
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22), PDB code: 7e0q 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) 51.79 / 2.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.14, 91.993, 130.501, 90, 90, 90
R / Rfree (%) 19 / 24.3

Other elements in 7e0q:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22) 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 (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22) (pdb code 7e0q). 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 (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22), PDB code: 7e0q:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7e0q

Go back to Bromine Binding Sites List in 7e0q
Bromine binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22)


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 (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:47.9
occ:1.00
BR1 A:HU3502 0.0 47.9 1.0
C02 A:HU3502 1.9 50.8 1.0
C03 A:HU3502 2.7 45.5 1.0
C19 A:HU3502 2.9 45.6 1.0
SG A:CYS129 3.4 40.0 1.0
CG2 A:VAL130 3.8 37.7 1.0
C04 A:HU3502 4.1 40.4 1.0
CE2 A:PHE163 4.1 49.0 1.0
CE1 A:PHE164 4.1 37.9 1.0
CD1 A:TYR126 4.2 41.3 1.0
C18 A:HU3502 4.2 38.1 1.0
CD1 A:LEU234 4.4 44.5 1.0
CD1 A:PHE164 4.4 35.5 1.0
CA A:TYR126 4.5 40.1 1.0
C14 A:HU3502 4.7 41.8 1.0
N A:SER263 4.8 41.3 1.0
CZ A:PHE163 4.8 41.3 1.0
C A:GLY262 4.8 51.1 1.0
CB A:TYR126 4.8 45.7 1.0
CD2 A:PHE163 4.9 43.5 1.0
CG A:TYR126 4.9 40.9 1.0
CE1 A:TYR126 5.0 45.2 1.0
CD2 A:LEU234 5.0 42.1 1.0
CA A:GLY262 5.0 42.8 1.0

Bromine binding site 2 out of 2 in 7e0q

Go back to Bromine Binding Sites List in 7e0q
Bromine binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22)


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 (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:49.8
occ:1.00
BR1 B:HU3502 0.0 49.8 1.0
C02 B:HU3502 1.9 56.5 1.0
C03 B:HU3502 2.7 53.6 1.0
C19 B:HU3502 3.0 44.3 1.0
SG B:CYS129 3.5 46.3 1.0
CG2 B:VAL130 3.8 51.2 1.0
C04 B:HU3502 4.0 50.5 1.0
CE2 B:PHE163 4.0 48.7 1.0
CD1 B:TYR126 4.2 40.9 1.0
C18 B:HU3502 4.2 41.3 1.0
CE1 B:PHE164 4.2 45.9 1.0
N B:SER263 4.6 43.5 1.0
CD1 B:PHE164 4.6 54.8 1.0
CZ B:PHE163 4.6 48.8 1.0
C14 B:HU3502 4.6 47.7 1.0
CA B:TYR126 4.6 45.7 1.0
C B:GLY262 4.6 52.7 1.0
CD2 B:LEU234 4.7 52.4 1.0
CD1 B:LEU234 4.8 58.1 1.0
CE1 B:TYR126 4.9 42.0 1.0
CD2 B:PHE163 4.9 47.3 1.0
N05 B:HU3502 4.9 53.2 1.0
CA B:GLY262 4.9 39.1 1.0
O B:GLY262 5.0 48.2 1.0
CB B:TYR126 5.0 45.1 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: Sat Aug 21 12:16:46 2021

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