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

Iron binding site 1 out of 2 in 7e0u

Go back to Iron Binding Sites List in 7e0u
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:40.5
occ:1.00
 FE A:HEM501 0.0 40.5 1.0
NA A:HEM501 1.9 39.9 1.0
NC A:HEM501 2.0 38.3 1.0
ND A:HEM501 2.0 42.4 1.0
N16 A:HUC502 2.0 52.4 1.0
NB A:HEM501 2.0 35.6 1.0
NE2 A:HIS346 2.1 43.5 1.0
C4A A:HEM501 2.9 40.4 1.0
C15 A:HUC502 2.9 43.0 1.0
C4C A:HEM501 3.0 39.6 1.0
C1D A:HEM501 3.0 38.8 1.0
C1B A:HEM501 3.0 35.1 1.0
C1A A:HEM501 3.0 38.5 1.0
C4D A:HEM501 3.0 44.1 1.0
N17 A:HUC502 3.0 47.6 1.0
C1C A:HEM501 3.1 43.2 1.0
CD2 A:HIS346 3.1 42.2 1.0
CE1 A:HIS346 3.1 44.6 1.0
C4B A:HEM501 3.1 37.7 1.0
CHB A:HEM501 3.3 38.9 1.0
CHD A:HEM501 3.3 45.5 1.0
CHA A:HEM501 3.4 39.8 1.0
CHC A:HEM501 3.5 37.9 1.0
C3A A:HEM501 4.1 45.8 1.0
C18 A:HUC502 4.2 45.9 1.0
C14 A:HUC502 4.2 48.0 1.0
C2A A:HEM501 4.2 35.7 1.0
C3C A:HEM501 4.2 36.6 1.0
C2D A:HEM501 4.2 37.8 1.0
ND1 A:HIS346 4.2 42.2 1.0
C3D A:HEM501 4.2 36.8 1.0
C2B A:HEM501 4.2 34.8 1.0
C2C A:HEM501 4.3 35.9 1.0
CG A:HIS346 4.3 38.8 1.0
C3B A:HEM501 4.3 38.5 1.0
CB A:ALA264 4.4 44.0 1.0
O A:HOH631 4.9 42.5 1.0

Iron binding site 2 out of 2 in 7e0u

Go back to Iron Binding Sites List in 7e0u
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:47.4
occ:1.00
 FE B:HEM501 0.0 47.4 1.0
NC B:HEM501 2.0 46.3 1.0
NB B:HEM501 2.0 45.7 1.0
NA B:HEM501 2.0 54.7 1.0
N16 B:HUC502 2.0 53.5 1.0
ND B:HEM501 2.0 48.5 1.0
NE2 B:HIS346 2.0 56.7 1.0
C15 B:HUC502 2.9 46.4 1.0
CE1 B:HIS346 2.9 52.6 1.0
C1B B:HEM501 2.9 46.3 1.0
C4C B:HEM501 3.0 49.6 1.0
C4A B:HEM501 3.0 54.4 1.0
C1D B:HEM501 3.0 46.6 1.0
C1C B:HEM501 3.0 47.6 1.0
C4D B:HEM501 3.1 45.1 1.0
C4B B:HEM501 3.1 42.2 1.0
C1A B:HEM501 3.1 53.4 1.0
N17 B:HUC502 3.1 48.0 1.0
CD2 B:HIS346 3.2 48.5 1.0
CHB B:HEM501 3.3 45.8 1.0
CHD B:HEM501 3.4 50.3 1.0
CHC B:HEM501 3.5 47.1 1.0
CHA B:HEM501 3.5 46.2 1.0
ND1 B:HIS346 4.1 51.9 1.0
C14 B:HUC502 4.1 45.3 1.0
C18 B:HUC502 4.2 51.8 1.0
C3C B:HEM501 4.2 44.1 1.0
C2B B:HEM501 4.2 49.2 1.0
CG B:HIS346 4.2 48.6 1.0
C3A B:HEM501 4.2 45.9 1.0
C2C B:HEM501 4.2 49.9 1.0
C2D B:HEM501 4.2 47.4 1.0
C3D B:HEM501 4.3 42.6 1.0
C3B B:HEM501 4.3 49.4 1.0
C2A B:HEM501 4.3 43.2 1.0
CB B:ALA264 4.6 47.9 1.0
O B:HOH605 4.8 45.2 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 04:41:53 2024

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