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Iron 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:

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 (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 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 (1S,2R)-2-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl) Cyclohexan-1-Ol (22), PDB code: 7e0q:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7e0q

Go back to Iron Binding Sites List in 7e0q
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:42.0
occ:1.00
 FE A:HEM501 0.0 42.0 1.0
NA A:HEM501 1.9 43.3 1.0
NC A:HEM501 2.0 40.8 1.0
ND A:HEM501 2.0 38.9 1.0
NE2 A:HIS346 2.0 46.7 1.0
NB A:HEM501 2.0 39.3 1.0
N16 A:HU3502 2.0 48.1 1.0
CE1 A:HIS346 2.8 44.0 1.0
C4A A:HEM501 2.9 43.1 1.0
C4C A:HEM501 2.9 43.4 1.0
C15 A:HU3502 3.0 43.6 1.0
C1B A:HEM501 3.0 39.1 1.0
C1D A:HEM501 3.0 38.7 1.0
C1A A:HEM501 3.0 43.1 1.0
N17 A:HU3502 3.0 44.3 1.0
C4D A:HEM501 3.0 48.1 1.0
C1C A:HEM501 3.0 37.6 1.0
C4B A:HEM501 3.1 34.3 1.0
CD2 A:HIS346 3.1 40.7 1.0
CHB A:HEM501 3.3 43.2 1.0
CHD A:HEM501 3.3 43.0 1.0
CHA A:HEM501 3.4 40.7 1.0
CHC A:HEM501 3.5 40.6 1.0
ND1 A:HIS346 4.0 42.2 1.0
C3A A:HEM501 4.1 42.3 1.0
CG A:HIS346 4.2 40.5 1.0
C18 A:HU3502 4.2 38.1 1.0
C14 A:HU3502 4.2 41.8 1.0
C3C A:HEM501 4.2 38.2 1.0
C2A A:HEM501 4.2 38.5 1.0
C2B A:HEM501 4.2 37.7 1.0
C2C A:HEM501 4.2 39.3 1.0
C2D A:HEM501 4.2 43.1 1.0
C3B A:HEM501 4.2 37.1 1.0
C3D A:HEM501 4.3 46.3 1.0
CB A:ALA264 4.3 46.3 1.0
O A:HOH614 5.0 26.6 0.6

Iron binding site 2 out of 2 in 7e0q

Go back to Iron Binding Sites List in 7e0q
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:44.4
occ:1.00
 FE B:HEM501 0.0 44.4 1.0
N16 B:HU3502 1.9 52.9 1.0
NC B:HEM501 1.9 41.0 1.0
NB B:HEM501 2.0 46.2 1.0
NA B:HEM501 2.0 44.5 1.0
ND B:HEM501 2.1 41.6 1.0
NE2 B:HIS346 2.1 45.6 1.0
N17 B:HU3502 2.9 47.0 1.0
C4C B:HEM501 2.9 47.4 1.0
CE1 B:HIS346 2.9 45.4 1.0
C4A B:HEM501 2.9 46.8 1.0
C15 B:HU3502 2.9 46.9 1.0
C1B B:HEM501 2.9 42.7 1.0
C1C B:HEM501 3.0 43.2 1.0
C4B B:HEM501 3.0 44.2 1.0
C1D B:HEM501 3.0 41.2 1.0
C1A B:HEM501 3.1 42.3 1.0
C4D B:HEM501 3.1 42.4 1.0
CD2 B:HIS346 3.2 47.9 1.0
CHB B:HEM501 3.3 46.6 1.0
CHD B:HEM501 3.3 48.9 1.0
CHC B:HEM501 3.4 42.1 1.0
CHA B:HEM501 3.5 47.0 1.0
C18 B:HU3502 4.0 41.3 1.0
ND1 B:HIS346 4.1 43.0 1.0
C14 B:HU3502 4.1 47.7 1.0
C3C B:HEM501 4.1 47.8 1.0
C3A B:HEM501 4.2 40.2 1.0
C2B B:HEM501 4.2 51.8 1.0
C2C B:HEM501 4.2 51.8 1.0
C3B B:HEM501 4.2 43.7 1.0
C2A B:HEM501 4.2 41.6 1.0
CG B:HIS346 4.3 46.5 1.0
C2D B:HEM501 4.3 46.1 1.0
C3D B:HEM501 4.4 41.6 1.0
CB B:ALA264 4.4 45.1 1.0
O B:HOH610 4.8 37.7 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 04:39:13 2024

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