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Chlorine in PDB 7e0u: Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39):
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39), PDB code: 7e0u 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) 74.45 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.487, 91.503, 128.074, 90, 90, 90
R / Rfree (%) 19 / 24.8

Other elements in 7e0u:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) (pdb code 7e0u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39), PDB code: 7e0u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7e0u

Go back to Chlorine Binding Sites List in 7e0u
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:57.1
occ:1.00
 CL1 A:HUC502 0.0 57.1 1.0
C08 A:HUC502 1.8 52.2 1.0
C07 A:HUC502 2.7 42.7 1.0
C09 A:HUC502 2.7 53.9 1.0
C12 A:HUC502 3.0 46.4 1.0
C06 A:HUC502 3.0 42.8 1.0
C10 A:HUC502 3.2 44.2 1.0
CMA A:HEM501 3.6 45.8 1.0
C11 A:HUC502 3.6 45.7 1.0
CD1 A:ILE354 3.7 50.5 1.0
N05 A:HUC502 4.4 37.8 1.0
C3A A:HEM501 4.4 45.8 1.0
CZ A:PHE226 4.5 40.9 1.0
O1A A:HEM501 4.6 49.8 1.0
CE2 A:PHE226 4.6 49.6 1.0
CHB A:HEM501 4.6 38.9 1.0
CG A:ARG231 4.7 52.5 1.0
C4A A:HEM501 4.8 40.4 1.0
CD A:ARG231 4.8 53.8 1.0
CG1 A:ILE354 5.0 53.1 1.0

Chlorine binding site 2 out of 2 in 7e0u

Go back to Chlorine Binding Sites List in 7e0u
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Indoleamine 2,3-Dioxygenagse 1 (HIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-Chlorocyclohexyl)Methyl)-1H- Indazol-4-Amine (39) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:77.8
occ:1.00
 CL1 B:HUC502 0.0 77.8 1.0
C08 B:HUC502 1.8 56.4 1.0
C07 B:HUC502 2.7 52.6 1.0
C09 B:HUC502 2.7 58.0 1.0
C06 B:HUC502 2.9 61.2 1.0
C12 B:HUC502 3.1 49.8 1.0
C10 B:HUC502 3.2 55.0 1.0
CD1 B:ILE354 3.5 65.6 1.0
C11 B:HUC502 3.7 57.7 1.0
CMA B:HEM501 3.8 53.6 1.0
CZ B:PHE226 4.0 56.8 1.0
CE2 B:PHE226 4.1 56.2 1.0
N05 B:HUC502 4.3 53.7 1.0
CHB B:HEM501 4.6 45.8 1.0
C3A B:HEM501 4.6 45.9 1.0
CG B:ARG231 4.6 52.4 1.0
CG1 B:ILE354 4.6 62.7 1.0
CD B:ARG231 4.7 52.8 1.0
C4A B:HEM501 4.8 54.4 1.0
CB B:ARG231 5.0 50.5 1.0
CMB B:HEM501 5.0 57.1 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 29 20:21:27 2024

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