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Bromine in PDB 5nra: Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G

Enzymatic activity of Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G

All present enzymatic activity of Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G:
3.2.1.14;

Protein crystallography data

The structure of Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G, PDB code: 5nra was solved by M.Mazur, J.Olczak, S.Olejniczak, R.Koralewski, W.Czestkowski, A.Jedrzejczak, J.Golab, K.Dzwonek, B.Dymek, P.Sklepkiewicz, A.Zagozdzon, T.Noonan, K.Mahboubi, B.Conway, R.Sheeler, P.Beckett, W.M.Hungerford, A.Podjarny, A.Mitschler, A.Cousido-Siah, F.Fadel, A.Golebiowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.59 / 1.27
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 85.451, 105.579, 42.137, 90.00, 90.00, 90.00
R / Rfree (%) 13.7 / 16.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G (pdb code 5nra). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G, PDB code: 5nra:

Bromine binding site 1 out of 1 in 5nra

Go back to Bromine Binding Sites List in 5nra
Bromine binding site 1 out of 1 in the Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G


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 Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7G within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:13.3
occ:0.60
 BR7 A:95K401 0.0 13.3 0.6
C2 A:95K401 1.9 11.3 1.0
C3 A:95K401 2.9 11.0 1.0
C1 A:95K401 2.9 10.8 1.0
CB A:THR295 3.5 10.6 1.0
OG1 A:THR295 3.5 10.9 1.0
CB A:MET300 3.5 11.4 0.5
CG2 A:THR295 3.6 12.2 1.0
CB A:MET300 3.6 12.8 0.6
N A:ALA302 3.9 7.9 1.0
C A:LEU301 4.0 7.9 1.0
N A:LEU301 4.0 8.2 1.0
C A:MET300 4.1 8.3 0.6
C A:MET300 4.1 8.4 0.5
CD2 A:LEU362 4.2 9.3 1.0
O A:HOH732 4.2 26.5 1.0
C4 A:95K401 4.2 10.6 1.0
CA A:LEU301 4.2 8.5 1.0
C6 A:95K401 4.2 11.2 1.0
O A:MET300 4.3 8.5 0.6
O A:MET300 4.4 9.0 0.5
O A:LEU301 4.4 8.6 1.0
CG A:MET300 4.4 14.9 0.6
CA A:MET300 4.5 9.7 0.5
CA A:MET300 4.5 10.1 0.6
CG A:MET300 4.6 11.7 0.5
CA A:ALA302 4.6 7.7 1.0
C5 A:95K401 4.7 10.9 1.0
O A:HOH537 4.7 10.2 1.0
OE2 A:GLU305 4.8 10.1 1.0
OE1 A:GLU305 4.8 11.8 0.0
CB A:ALA302 4.9 9.3 1.0
CB A:TYR267 4.9 7.8 1.0
CA A:THR295 5.0 10.6 1.0
CD1 A:LEU362 5.0 9.1 1.0
O A:HOH769 5.0 15.4 1.0

Reference:

M.Mazur, J.Olczak, S.Olejniczak, R.Koralewski, W.Czestkowski, A.Jedrzejczak, J.Golab, K.Dzwonek, B.Dymek, P.L.Sklepkiewicz, A.Zagozdzon, T.Noonan, K.Mahboubi, B.Conway, R.Sheeler, P.Beckett, W.M.Hungerford, A.Podjarny, A.Mitschler, A.Cousido-Siah, F.Fadel, A.Golebiowski. Targeting Acidic Mammalian Chitinase Is Effective in Animal Model of Asthma. J. Med. Chem. V. 61 695 2018.
ISSN: ISSN 1520-4804
PubMed: 29283260
DOI: 10.1021/ACS.JMEDCHEM.7B01051
Page generated: Thu Jul 11 00:31:01 2024

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