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Iron in PDB 7e0o: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1):
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1), PDB code: 7e0o 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) 65.49 / 3.34
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.594, 96.793, 130.983, 90, 90, 90
R / Rfree (%) 21.1 / 30.2

Other elements in 7e0o:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1) 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 6-Bromo-1H-Indazol-4-Amine (1) (pdb code 7e0o). 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-1H-Indazol-4-Amine (1), PDB code: 7e0o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7e0o

Go back to Iron Binding Sites List in 7e0o
Iron binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1)


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-1H-Indazol-4-Amine (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:99.9
occ:1.00
 FE A:HEM502 0.0 99.9 1.0
NE2 A:HIS346 1.8 88.7 1.0
ND A:HEM502 1.9 88.0 1.0
NA A:HEM502 1.9 81.2 1.0
NB A:HEM502 2.1 87.6 1.0
NC A:HEM502 2.1 98.2 1.0
N08 A:HS0501 2.1 128.6 1.0
CE1 A:HIS346 2.5 101.5 1.0
C07 A:HS0501 2.9 116.3 1.0
C4D A:HEM502 2.9 77.5 1.0
C1D A:HEM502 2.9 93.3 1.0
C1A A:HEM502 3.0 76.2 1.0
CD2 A:HIS346 3.0 105.7 1.0
C4A A:HEM502 3.0 87.0 1.0
C1B A:HEM502 3.0 84.7 1.0
C4C A:HEM502 3.1 97.9 1.0
C4B A:HEM502 3.1 89.8 1.0
C1C A:HEM502 3.2 96.9 1.0
N09 A:HS0501 3.2 104.0 1.0
CHA A:HEM502 3.3 74.3 1.0
CHB A:HEM502 3.4 79.3 1.0
CHD A:HEM502 3.4 105.1 1.0
CHC A:HEM502 3.6 91.3 1.0
ND1 A:HIS346 3.7 104.2 1.0
CG A:HIS346 4.0 102.0 1.0
C3D A:HEM502 4.1 78.2 1.0
C2D A:HEM502 4.1 82.2 1.0
C2A A:HEM502 4.2 74.5 1.0
C06 A:HS0501 4.2 92.9 1.0
C3A A:HEM502 4.2 84.7 1.0
C10 A:HS0501 4.3 100.6 1.0
C2B A:HEM502 4.3 92.6 1.0
C3C A:HEM502 4.3 103.3 1.0
C3B A:HEM502 4.3 85.8 1.0
C2C A:HEM502 4.4 98.3 1.0
CB A:ALA264 4.7 85.7 1.0

Iron binding site 2 out of 2 in 7e0o

Go back to Iron Binding Sites List in 7e0o
Iron binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-1H-Indazol-4-Amine (1)


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-1H-Indazol-4-Amine (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:106.8
occ:1.00
 FE B:HEM502 0.0 106.8 1.0
NE2 B:HIS346 1.9 109.0 1.0
ND B:HEM502 1.9 75.6 1.0
NC B:HEM502 2.0 83.8 1.0
NA B:HEM502 2.1 85.2 1.0
NB B:HEM502 2.1 89.0 1.0
N08 B:HS0501 2.2 112.2 1.0
CE1 B:HIS346 2.3 112.3 1.0
C4D B:HEM502 2.9 89.8 1.0
C1D B:HEM502 2.9 80.6 1.0
C4C B:HEM502 3.0 80.6 1.0
C07 B:HS0501 3.0 108.9 1.0
C1C B:HEM502 3.0 82.5 1.0
C1A B:HEM502 3.1 88.0 1.0
C4B B:HEM502 3.1 93.0 1.0
C1B B:HEM502 3.1 94.8 1.0
CD2 B:HIS346 3.2 110.4 1.0
C4A B:HEM502 3.2 88.5 1.0
N09 B:HS0501 3.2 95.6 1.0
CHA B:HEM502 3.3 95.1 1.0
CHD B:HEM502 3.3 76.0 1.0
CHC B:HEM502 3.5 89.4 1.0
ND1 B:HIS346 3.5 119.5 1.0
CHB B:HEM502 3.6 88.9 1.0
CG B:HIS346 4.0 101.2 1.0
C3D B:HEM502 4.1 93.1 1.0
C2D B:HEM502 4.1 86.0 1.0
C3C B:HEM502 4.2 74.2 1.0
C2C B:HEM502 4.2 68.7 1.0
C06 B:HS0501 4.3 102.2 1.0
C10 B:HS0501 4.3 98.9 1.0
C3B B:HEM502 4.3 100.6 1.0
C2A B:HEM502 4.3 92.5 1.0
C2B B:HEM502 4.3 92.5 1.0
C3A B:HEM502 4.3 88.0 1.0
CB B:ALA264 4.7 80.2 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 04:38:29 2024

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