Atomistry » Bromine » PDB 7cud-7fl5 » 7e0t
Atomistry »
  Bromine »
    PDB 7cud-7fl5 »
      7e0t »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy