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Iron in PDB 7e0p: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2)

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

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

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2), PDB code: 7e0p 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) 63.38 / 2.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.746, 91.561, 126.767, 90, 90, 90
R / Rfree (%) 20 / 26.6

Other elements in 7e0p:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2) 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 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2) (pdb code 7e0p). 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 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2), PDB code: 7e0p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7e0p

Go back to Iron Binding Sites List in 7e0p
Iron binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2)


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 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:49.9
occ:1.00
 FE A:HEM502 0.0 49.9 1.0
ND A:HEM502 1.8 45.9 1.0
NA A:HEM502 1.9 45.6 1.0
N07 A:HU0501 2.0 60.0 1.0
CE1 A:HIS346 2.0 59.2 1.0
NC A:HEM502 2.0 53.6 1.0
NB A:HEM502 2.1 48.2 1.0
NE2 A:HIS346 2.3 56.4 1.0
C1D A:HEM502 2.8 44.5 1.0
C4D A:HEM502 2.8 48.1 1.0
C1A A:HEM502 2.9 49.7 1.0
C06 A:HU0501 2.9 53.0 1.0
C4A A:HEM502 2.9 53.8 1.0
C4C A:HEM502 3.0 51.4 1.0
C1B A:HEM502 3.0 44.1 1.0
N08 A:HU0501 3.0 60.9 1.0
C4B A:HEM502 3.0 48.7 1.0
C1C A:HEM502 3.1 53.2 1.0
ND1 A:HIS346 3.3 49.8 1.0
CHA A:HEM502 3.3 44.9 1.0
CHD A:HEM502 3.3 45.6 1.0
CHB A:HEM502 3.4 48.6 1.0
CHC A:HEM502 3.5 49.4 1.0
CD2 A:HIS346 3.6 60.3 1.0
C2D A:HEM502 4.1 43.4 1.0
C3D A:HEM502 4.1 49.9 1.0
CG A:HIS346 4.1 58.9 1.0
C2A A:HEM502 4.1 60.3 1.0
C3A A:HEM502 4.1 58.9 1.0
C04 A:HU0501 4.1 55.2 1.0
C3C A:HEM502 4.2 48.9 1.0
C05 A:HU0501 4.2 56.9 1.0
C2B A:HEM502 4.2 48.1 1.0
C2C A:HEM502 4.2 47.7 1.0
C3B A:HEM502 4.3 47.6 1.0
CB A:ALA264 4.4 52.0 1.0
O A:HOH601 5.0 64.5 1.0

Iron binding site 2 out of 2 in 7e0p

Go back to Iron Binding Sites List in 7e0p
Iron binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2)


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 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:74.5
occ:1.00
 FE B:HEM502 0.0 74.5 1.0
ND B:HEM502 1.9 68.7 1.0
NA B:HEM502 2.0 74.7 1.0
CE1 B:HIS346 2.0 74.6 1.0
NC B:HEM502 2.1 67.7 1.0
NB B:HEM502 2.1 65.3 1.0
N07 B:HU0501 2.3 66.0 1.0
NE2 B:HIS346 2.6 75.4 1.0
C4D B:HEM502 2.9 74.6 1.0
C1D B:HEM502 2.9 71.9 1.0
C1A B:HEM502 2.9 74.5 1.0
C4C B:HEM502 3.0 64.6 1.0
C4A B:HEM502 3.0 73.3 1.0
ND1 B:HIS346 3.0 74.8 1.0
C1B B:HEM502 3.1 72.1 1.0
C4B B:HEM502 3.1 64.3 1.0
C1C B:HEM502 3.1 65.8 1.0
C06 B:HU0501 3.2 65.3 1.0
N08 B:HU0501 3.3 63.9 1.0
CHA B:HEM502 3.3 72.7 1.0
CHD B:HEM502 3.3 61.9 1.0
CHB B:HEM502 3.5 61.5 1.0
CHC B:HEM502 3.5 69.9 1.0
CD2 B:HIS346 3.8 65.5 1.0
CG B:HIS346 4.0 68.3 1.0
C3D B:HEM502 4.1 76.8 1.0
C2D B:HEM502 4.1 79.0 1.0
C2A B:HEM502 4.1 68.0 1.0
C3A B:HEM502 4.2 76.1 1.0
C3C B:HEM502 4.2 70.1 1.0
C2C B:HEM502 4.3 75.1 1.0
C2B B:HEM502 4.3 72.1 1.0
C3B B:HEM502 4.3 73.3 1.0
C04 B:HU0501 4.4 65.6 1.0
C05 B:HU0501 4.5 65.1 1.0
CB B:ALA264 4.6 65.4 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 04:39:09 2024

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