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Bromine 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:

Iron (Fe) 2 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 2 in 7e0o

Go back to Bromine Binding Sites List in 7e0o
Bromine 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 Bromine with other atoms in the Br 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:Br501

b:112.0
occ:1.00
 BR1 A:HS0501 0.0 112.0 1.0
C02 A:HS0501 1.9 115.1 1.0
C11 A:HS0501 2.8 113.0 1.0
C03 A:HS0501 2.9 99.8 1.0
CE2 A:PHE163 3.6 95.9 1.0
SG A:CYS129 4.1 124.3 1.0
CG2 A:VAL130 4.1 89.8 1.0
CD1 A:TYR126 4.1 74.0 1.0
C10 A:HS0501 4.1 100.6 1.0
C04 A:HS0501 4.2 93.5 1.0
CD2 A:PHE163 4.5 99.1 1.0
CZ A:PHE163 4.5 94.2 1.0
CE1 A:TYR126 4.6 82.9 1.0
C06 A:HS0501 4.6 92.9 1.0
CA A:TYR126 4.7 96.7 1.0
O A:GLY262 4.7 98.5 1.0
CE1 A:PHE164 4.8 90.3 1.0
CD1 A:PHE164 4.9 91.3 1.0
C A:GLY262 4.9 95.0 1.0
CD2 A:LEU234 4.9 86.8 1.0
CG A:TYR126 5.0 72.0 1.0

Bromine binding site 2 out of 2 in 7e0o

Go back to Bromine Binding Sites List in 7e0o
Bromine 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 Bromine with other atoms in the Br 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:Br501

b:192.0
occ:1.00
 BR1 B:HS0501 0.0 192.0 1.0
C02 B:HS0501 1.9 112.4 1.0
C11 B:HS0501 2.8 129.4 1.0
C03 B:HS0501 3.0 125.1 1.0
CG2 B:VAL130 3.6 85.0 1.0
SG B:CYS129 4.0 83.0 1.0
CE2 B:PHE163 4.1 110.9 1.0
CD1 B:TYR126 4.1 72.1 1.0
C10 B:HS0501 4.2 98.9 1.0
C04 B:HS0501 4.3 109.8 1.0
CE1 B:PHE164 4.3 106.5 1.0
CA B:TYR126 4.4 103.9 1.0
CZ B:PHE163 4.7 97.7 1.0
CE1 B:TYR126 4.7 83.5 1.0
C06 B:HS0501 4.7 102.2 1.0
CD1 B:PHE164 4.8 104.5 1.0
CB B:TYR126 4.9 82.8 1.0
CG B:TYR126 4.9 64.0 1.0
CD2 B:PHE163 4.9 98.5 1.0
N B:TYR126 5.0 104.5 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 Jul 11 03:42:57 2024

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