Chlorine in PDB 5nrf: Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7I

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

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

Protein crystallography data

The structure of Crystal Structure of Human Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7I, PDB code: 5nrf 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) 28.93 / 1.45
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 85.644, 105.997, 42.236, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 16.9

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 5nrf

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


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 Chitotriosidase-1 (Hchit) Catalytic Domain in Complex with Compound 7I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:11.5
occ:0.70
 CL7 A:95Q401 0.0 11.5 0.7
C2 A:95Q401 1.8 11.9 1.0
C1 A:95Q401 2.7 11.9 1.0
C3 A:95Q401 2.8 11.8 1.0
CB A:THR295 3.6 12.1 1.0
CB A:MET300 3.6 12.3 0.6
CG2 A:THR295 3.6 12.9 1.0
OG1 A:THR295 3.7 13.0 1.0
CB A:MET300 3.8 16.3 0.4
C6 A:95Q401 4.0 10.9 1.0
C4 A:95Q401 4.1 10.7 1.0
N A:LEU301 4.1 9.7 1.0
N A:ALA302 4.1 9.8 1.0
C A:LEU301 4.1 9.1 1.0
C A:MET300 4.1 10.9 0.4
CD2 A:LEU362 4.1 10.8 1.0
O A:HOH565 4.1 23.7 1.0
C A:MET300 4.2 9.6 0.6
O A:MET300 4.2 10.8 0.4
CA A:LEU301 4.3 9.6 1.0
O A:LEU301 4.5 10.7 1.0
CA A:MET300 4.5 11.1 0.6
O A:MET300 4.6 9.8 0.6
C5 A:95Q401 4.6 10.3 1.0
CG A:MET300 4.6 14.3 0.6
CA A:MET300 4.6 13.0 0.4
CA A:ALA302 4.8 9.6 1.0
O A:HOH517 4.9 12.1 1.0
CB A:TYR267 4.9 9.4 1.0
O A:HOH659 4.9 16.3 1.0
CG A:MET300 4.9 19.1 0.4
CD1 A:LEU362 4.9 10.3 1.0
CE A:MET300 4.9 22.3 0.4
CA A:THR295 5.0 11.8 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: Sat Dec 12 12:10:25 2020

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