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Iron 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:

Bromine (Br) 2 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7e0t

Go back to Iron Binding Sites List in 7e0t
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:50.5
occ:1.00
 FE A:HEM501 0.0 50.5 1.0
NE2 A:HIS346 1.8 62.9 1.0
NC A:HEM501 2.0 48.1 1.0
N18 A:HU9502 2.0 59.0 1.0
NB A:HEM501 2.0 53.8 1.0
ND A:HEM501 2.0 54.1 1.0
NA A:HEM501 2.0 41.0 1.0
CE1 A:HIS346 2.7 51.4 1.0
N19 A:HU9502 2.9 50.7 1.0
C17 A:HU9502 3.0 47.5 1.0
C1D A:HEM501 3.0 53.8 1.0
C1C A:HEM501 3.0 54.6 1.0
C4B A:HEM501 3.0 57.2 1.0
CD2 A:HIS346 3.0 53.3 1.0
C1B A:HEM501 3.0 49.6 1.0
C4C A:HEM501 3.0 55.5 1.0
C4A A:HEM501 3.1 52.8 1.0
C1A A:HEM501 3.1 50.6 1.0
C4D A:HEM501 3.1 51.9 1.0
CHD A:HEM501 3.4 51.9 1.0
CHC A:HEM501 3.4 59.8 1.0
CHB A:HEM501 3.4 47.1 1.0
CHA A:HEM501 3.5 47.9 1.0
ND1 A:HIS346 3.8 42.5 1.0
CG A:HIS346 4.0 43.8 1.0
C02 A:HU9502 4.1 52.7 1.0
C03 A:HU9502 4.1 53.4 1.0
C2B A:HEM501 4.2 49.5 1.0
C2C A:HEM501 4.2 46.7 1.0
C3B A:HEM501 4.2 60.7 1.0
C2D A:HEM501 4.2 49.8 1.0
C3C A:HEM501 4.2 54.1 1.0
C3D A:HEM501 4.3 48.8 1.0
C2A A:HEM501 4.3 49.3 1.0
C3A A:HEM501 4.3 44.5 1.0
CB A:ALA264 4.5 54.4 1.0

Iron binding site 2 out of 2 in 7e0t

Go back to Iron Binding Sites List in 7e0t
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:52.2
occ:1.00
 FE B:HEM501 0.0 52.2 1.0
NA B:HEM501 1.9 44.3 1.0
NC B:HEM501 1.9 41.4 1.0
ND B:HEM501 2.0 46.8 1.0
N18 B:HU9502 2.0 54.4 1.0
NB B:HEM501 2.0 47.4 1.0
NE2 B:HIS346 2.0 59.7 1.0
C17 B:HU9502 2.8 49.4 1.0
C4C B:HEM501 2.9 50.6 1.0
CE1 B:HIS346 2.9 52.0 1.0
C4A B:HEM501 2.9 53.5 1.0
C1A B:HEM501 3.0 47.0 1.0
C1B B:HEM501 3.0 50.4 1.0
C1D B:HEM501 3.0 51.6 1.0
C4D B:HEM501 3.0 46.3 1.0
C1C B:HEM501 3.0 49.2 1.0
C4B B:HEM501 3.1 52.8 1.0
N19 B:HU9502 3.1 55.0 1.0
CD2 B:HIS346 3.1 51.0 1.0
CHB B:HEM501 3.3 53.1 1.0
CHD B:HEM501 3.4 48.8 1.0
CHA B:HEM501 3.4 49.3 1.0
CHC B:HEM501 3.5 51.6 1.0
ND1 B:HIS346 4.1 56.6 1.0
C03 B:HU9502 4.1 51.4 1.0
C3C B:HEM501 4.1 53.4 1.0
C3A B:HEM501 4.1 50.9 1.0
C02 B:HU9502 4.1 55.4 1.0
C2A B:HEM501 4.2 41.8 1.0
CG B:HIS346 4.2 57.8 1.0
C2C B:HEM501 4.2 41.9 1.0
C2D B:HEM501 4.2 45.9 1.0
C2B B:HEM501 4.2 42.2 1.0
C3D B:HEM501 4.3 46.9 1.0
C3B B:HEM501 4.3 43.7 1.0
CB B:ALA264 4.5 50.2 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 Aug 8 04:41:48 2024

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