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Bromine 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:

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 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 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 4-(((6-Bromo-1H-Indazol-4-Yl)Amino)Methyl)Phenol (2), PDB code: 7e0p:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7e0p

Go back to Bromine Binding Sites List in 7e0p
Bromine 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 Bromine with other atoms in the Br 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:Br501

b:57.5
occ:1.00
 BR1 A:HU0501 0.0 57.5 1.0
C02 A:HU0501 1.9 64.6 1.0
C19 A:HU0501 2.7 56.1 1.0
C03 A:HU0501 2.9 57.8 1.0
SG A:CYS129 3.5 48.0 1.0
CG2 A:VAL130 3.8 41.4 1.0
CD1 A:TYR126 4.0 46.6 1.0
C09 A:HU0501 4.0 55.7 1.0
CE2 A:PHE163 4.1 58.7 1.0
C04 A:HU0501 4.2 55.2 1.0
CE1 A:PHE164 4.2 48.4 1.0
CD1 A:LEU234 4.3 44.5 1.0
CA A:TYR126 4.5 41.1 1.0
CD1 A:PHE164 4.6 47.4 1.0
C05 A:HU0501 4.6 56.9 1.0
CB A:TYR126 4.7 47.5 1.0
CE1 A:TYR126 4.7 51.2 1.0
N A:SER263 4.8 53.2 1.0
CG A:TYR126 4.8 44.5 1.0
CD2 A:PHE163 4.9 43.9 1.0
CZ A:PHE163 4.9 57.0 1.0
C A:GLY262 4.9 56.2 1.0

Bromine binding site 2 out of 2 in 7e0p

Go back to Bromine Binding Sites List in 7e0p
Bromine 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 Bromine with other atoms in the Br 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:Br501

b:70.2
occ:1.00
 BR1 B:HU0501 0.0 70.2 1.0
C02 B:HU0501 1.9 67.1 1.0
C19 B:HU0501 2.8 60.5 1.0
C03 B:HU0501 2.9 67.5 1.0
SG B:CYS129 3.5 71.6 1.0
CG2 B:VAL130 3.6 72.8 1.0
CE2 B:PHE163 4.0 69.6 1.0
CD1 B:TYR126 4.0 63.2 1.0
C09 B:HU0501 4.0 65.7 1.0
C04 B:HU0501 4.2 65.6 1.0
CE1 B:PHE164 4.3 77.1 1.0
CD1 B:LEU234 4.4 71.4 1.0
CA B:TYR126 4.5 62.1 1.0
CD1 B:PHE164 4.6 69.6 1.0
C05 B:HU0501 4.7 65.1 1.0
CB B:TYR126 4.7 63.1 1.0
CD2 B:PHE163 4.7 67.0 1.0
CZ B:PHE163 4.8 69.6 1.0
CE1 B:TYR126 4.8 66.6 1.0
CG B:TYR126 4.8 61.7 1.0
CB B:VAL130 4.9 65.5 1.0
N B:SER263 5.0 67.2 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: Mon Jul 7 11:09:10 2025

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