Zinc in PDB 1hkk: High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin

All present enzymatic activity of High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin:
3.2.1.14;

The structure of High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin, PDB code: 1hkk was solved by F.V.Rao, D.R.Houston, R.G.Boot, J.M.F.G.Aerts, S.Sakuda, D.M.F.Van Aalten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.36 / 1.85
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.858, 94.858, 83.483, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 18.9

The binding sites of Zinc atom in the High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin (pdb code 1hkk). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin, PDB code: 1hkk:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1392 b:34.7 occ:1.00 OE2 A:GLU219 1.9 31.9 1.0 ND1 A:HIS215 2.0 28.2 1.0 O A:HOH2246 2.1 31.1 1.0 O A:HOH2248 2.1 37.5 1.0 O A:HOH2247 2.3 32.6 1.0 OE1 A:GLU219 2.4 29.4 1.0 CD A:GLU219 2.5 33.1 1.0 CE1 A:HIS215 2.8 28.6 1.0 CG A:HIS215 3.2 26.5 1.0 O A:HOH2147 3.7 29.2 1.0 CB A:HIS215 3.8 24.3 1.0 CG A:GLU219 3.9 32.3 1.0 NE2 A:HIS215 4.0 29.2 1.0 CA A:HIS215 4.0 26.6 1.0 O A:PHE214 4.1 25.9 1.0 CD2 A:HIS215 4.2 26.7 1.0 O A:HOH2160 4.2 41.6 1.0 O A:HOH2146 4.3 51.5 1.0 CD1 A:LEU241 4.5 31.6 1.0 CB A:GLU219 4.7 32.0 1.0 O A:HOH2152 4.8 42.3 1.0 C A:PHE214 4.9 25.5 1.0 N A:HIS215 4.9 24.4 1.0

Zinc binding site 2 out of 3 in the High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1393 b:27.4 occ:0.50 OD2 A:ASP108 1.6 33.9 1.0 O A:HOH2249 1.7 30.0 1.0 NE2 A:HIS64 2.1 28.3 1.0 CG A:ASP108 2.5 31.1 1.0 OD1 A:ASP108 2.8 29.9 1.0 CD2 A:HIS64 3.0 28.9 1.0 CE1 A:HIS64 3.0 29.5 1.0 OD1 A:ASN115 3.5 31.1 1.0 CB A:ASP108 3.9 27.0 1.0 O A:ASP108 4.1 25.2 1.0 ND1 A:HIS64 4.2 30.4 1.0 CG A:HIS64 4.2 29.2 1.0 O A:HOH2077 4.2 27.4 1.0 CG A:ASN115 4.3 29.0 1.0 C A:ASP108 4.4 28.0 1.0 CA A:ASP108 4.7 27.0 1.0 ND2 A:ASN115 4.8 22.2 1.0 N A:MET109 5.0 27.2 1.0

Zinc binding site 3 out of 3 in the High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of High Resoultion Crystal Structure of Human Chitinase in Complex with Allosamidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1394 b:70.2 occ:0.50 O A:HOH2252 2.3 45.4 1.0 O A:HOH2251 2.3 33.9 1.0 O A:HOH2023 2.4 25.3 1.0 O A:HOH2250 2.5 35.0 1.0 O A:HOH2253 2.7 57.9 1.0 O A:HOH2016 3.9 44.7 1.0 OD1 A:ASP45 4.1 23.1 1.0 O A:HOH2015 4.1 28.9 1.0 CE A:LYS44 4.4 40.0 1.0 OD2 A:ASP45 4.4 20.7 1.0 O A:HOH2019 4.4 56.0 1.0 O A:ARG40 4.6 20.1 1.0 CG A:ASP45 4.7 21.7 1.0 OE1 A:GLU38 4.8 33.4 1.0 NZ A:LYS44 4.9 45.0 1.0

F.V.Rao, D.R.Houston, R.G.Boot, J.M.F.G.Aerts, S.Sakuda, D.M.F.Van Aalten. Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase. J.Biol.Chem. V. 278 20110 2003.
ISSN: ISSN 0021-9258
PubMed: 12639956
DOI: 10.1074/JBC.M300362200